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/CASC15_HuR_new-e485739a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_HuR_new-e485739a/inputs/seq.fa: 1 curr_seq: _AGGUUGUGGUAUGGCUCAGCAGAAAUGGGAAAAUCUUGGGACUGGUUCGUGUUUUAUUUACAUUAUCUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGUUGUGGUAUGGCUCAGCAGAAAUGGGAAAAUCUUGGGACUGGUUCGUGUUUUAUUUACAUUAUCUUU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CASC15_HuR_new-e485739a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_HuR_new-e485739a/inputs/seq.fa: 1 curr_seq: _AGGUUGUGGUAUGGCUCAGCAGAAAUGGGAAAAUCUUGGGACUGGUUCGUGUUUUAUUUACAUUAUCUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGUUGUGGUAUGGCUCAGCAGAAAUGGGAAAAUCUUGGGACUGGUUCGUGUUUUAUUUACAUUAUCUUU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CASC15_HuR_new-e485739a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_HuR_new-e485739a/inputs/seq.fa: 1 curr_seq: _AGGUUGUGGUAUGGCUCAGCAGAAAUGGGAAAAUCUUGGGACUGGUUCGUGUUUUAUUUACAUUAUCUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGUUGUGGUAUGGCUCAGCAGAAAUGGGAAAAUCUUGGGACUGGUUCGUGUUUUAUUUACAUUAUCUUU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CASC15_HuR_new-e485739a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_HuR_new-e485739a/inputs/seq.fa: 1 curr_seq: _AGGUUGUGGUAUGGCUCAGCAGAAAUGGGAAAAUCUUGGGACUGGUUCGUGUUUUAUUUACAUUAUCUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGUUGUGGUAUGGCUCAGCAGAAAUGGGAAAAUCUUGGGACUGGUUCGUGUUUUAUUUACAUUAUCUUU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CASC15_HuR_new-e485739a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_HuR_new-e485739a/inputs/seq.fa: 1 curr_seq: _AGGUUGUGGUAUGGCUCAGCAGAAAUGGGAAAAUCUUGGGACUGGUUCGUGUUUUAUUUACAUUAUCUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGUUGUGGUAUGGCUCAGCAGAAAUGGGAAAAUCUUGGGACUGGUUCGUGUUUUAUUUACAUUAUCUUU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CASC15_HuR_new-e485739a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_HuR_new-e485739a/inputs/seq.fa: 1 curr_seq: _AGGUUGUGGUAUGGCUCAGCAGAAAUGGGAAAAUCUUGGGACUGGUUCGUGUUUUAUUUACAUUAUCUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGUUGUGGUAUGGCUCAGCAGAAAUGGGAAAAUCUUGGGACUGGUUCGUGUUUUAUUUACAUUAUCUUU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CASC15_HuR_new-e485739a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_HuR_new-e485739a/inputs/seq.fa: 1 curr_seq: _AGGUUGUGGUAUGGCUCAGCAGAAAUGGGAAAAUCUUGGGACUGGUUCGUGUUUUAUUUACAUUAUCUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGUUGUGGUAUGGCUCAGCAGAAAUGGGAAAAUCUUGGGACUGGUUCGUGUUUUAUUUACAUUAUCUUU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CASC15_HuR_new-e485739a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_HuR_new-e485739a/inputs/seq.fa: 1 curr_seq: _AGGUUGUGGUAUGGCUCAGCAGAAAUGGGAAAAUCUUGGGACUGGUUCGUGUUUUAUUUACAUUAUCUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGUUGUGGUAUGGCUCAGCAGAAAUGGGAAAAUCUUGGGACUGGUUCGUGUUUUAUUUACAUUAUCUUU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CASC15_HuR_new-e485739a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_HuR_new-e485739a/inputs/seq.fa: 1 curr_seq: _AGGUUGUGGUAUGGCUCAGCAGAAAUGGGAAAAUCUUGGGACUGGUUCGUGUUUUAUUUACAUUAUCUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGUUGUGGUAUGGCUCAGCAGAAAUGGGAAAAUCUUGGGACUGGUUCGUGUUUUAUUUACAUUAUCUUU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CASC15_HuR_new-e485739a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CASC15_HuR_new-e485739a/inputs/seq.fa: 1 curr_seq: _AGGUUGUGGUAUGGCUCAGCAGAAAUGGGAAAAUCUUGGGACUGGUUCGUGUUUUAUUUACAUUAUCUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGUUGUGGUAUGGCUCAGCAGAAAUGGGAAAAUCUUGGGACUGGUUCGUGUUUUAUUUACAUUAUCUUU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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: -285.335379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.335379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.335379 (E_RNA) where: Base-Base interactions energy: -12.589 where: short stacking energy: -12.589 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -285.335379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.335379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.335379 (E_RNA) where: Base-Base interactions energy: -12.589 where: short stacking energy: -12.589 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -285.335379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.335379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.335379 (E_RNA) where: Base-Base interactions energy: -12.589 where: short stacking energy: -12.589 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -285.335379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.335379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.335379 (E_RNA) where: Base-Base interactions energy: -12.589 where: short stacking energy: -12.589 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -285.335379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.335379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.335379 (E_RNA) where: Base-Base interactions energy: -12.589 where: short stacking energy: -12.589 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -285.335379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.335379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.335379 (E_RNA) where: Base-Base interactions energy: -12.589 where: short stacking energy: -12.589 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -285.335379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.335379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.335379 (E_RNA) where: Base-Base interactions energy: -12.589 where: short stacking energy: -12.589 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -285.335379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.335379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.335379 (E_RNA) where: Base-Base interactions energy: -12.589 where: short stacking energy: -12.589 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -285.335379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.335379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.335379 (E_RNA) where: Base-Base interactions energy: -12.589 where: short stacking energy: -12.589 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -285.335379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.335379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.335379 (E_RNA) where: Base-Base interactions energy: -12.589 where: short stacking energy: -12.589 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -378.057760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.057760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.057760 (E_RNA) where: Base-Base interactions energy: -156.112 where: short stacking energy: -142.581 Base-Backbone interact. energy: -1.742 local terms energy: -220.203579 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -33.052 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -342.934301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.934301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.934301 (E_RNA) where: Base-Base interactions energy: -143.260 where: short stacking energy: -140.483 Base-Backbone interact. energy: -0.090 local terms energy: -199.584668 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -324.236083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.236083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.236083 (E_RNA) where: Base-Base interactions energy: -145.915 where: short stacking energy: -137.658 Base-Backbone interact. energy: -0.346 local terms energy: -177.975248 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -30.403 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -341.845451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.845451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.845451 (E_RNA) where: Base-Base interactions energy: -145.671 where: short stacking energy: -139.295 Base-Backbone interact. energy: -0.270 local terms energy: -195.904232 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -27.175 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -308.948421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.948421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.948421 (E_RNA) where: Base-Base interactions energy: -152.530 where: short stacking energy: -95.727 Base-Backbone interact. energy: 0.668 local terms energy: -157.085872 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -6.248 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -285.121702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.121702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.121702 (E_RNA) where: Base-Base interactions energy: -14.139 where: short stacking energy: -14.139 Base-Backbone interact. energy: -0.000 local terms energy: -270.982168 where: bonds (distance) C4'-P energy: -67.601 bonds (distance) P-C4' energy: -62.210 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -58.650 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -298.103334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.103334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.103334 (E_RNA) where: Base-Base interactions energy: -148.067 where: short stacking energy: -67.003 Base-Backbone interact. energy: -0.631 local terms energy: -149.405612 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -6.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -285.123082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.123082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.123082 (E_RNA) where: Base-Base interactions energy: -14.141 where: short stacking energy: -14.141 Base-Backbone interact. energy: -0.000 local terms energy: -270.982168 where: bonds (distance) C4'-P energy: -67.601 bonds (distance) P-C4' energy: -62.210 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -58.650 tors. eta vs tors. theta energy: -31.074 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: 2 Temperature: 1.300000 Total energy: -284.939813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.939813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.939813 (E_RNA) where: Base-Base interactions energy: -14.142 where: short stacking energy: -14.142 Base-Backbone interact. energy: -0.000 local terms energy: -270.798230 where: bonds (distance) C4'-P energy: -67.601 bonds (distance) P-C4' energy: -62.210 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -58.536 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -284.940466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.940466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.940466 (E_RNA) where: Base-Base interactions energy: -14.142 where: short stacking energy: -14.142 Base-Backbone interact. energy: -0.000 local terms energy: -270.798230 where: bonds (distance) C4'-P energy: -67.601 bonds (distance) P-C4' energy: -62.210 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -58.536 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -452.011929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.011929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.011929 (E_RNA) where: Base-Base interactions energy: -248.300 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.469 local terms energy: -203.242857 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -40.713 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: 3 Temperature: 0.950000 Total energy: -380.345219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.345219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.345219 (E_RNA) where: Base-Base interactions energy: -181.338 where: short stacking energy: -142.113 Base-Backbone interact. energy: -1.656 local terms energy: -197.351493 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -31.348 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -425.889031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.889031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.889031 (E_RNA) where: Base-Base interactions energy: -231.935 where: short stacking energy: -138.873 Base-Backbone interact. energy: -0.656 local terms energy: -193.297683 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -373.361440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.361440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.361440 (E_RNA) where: Base-Base interactions energy: -204.081 where: short stacking energy: -130.311 Base-Backbone interact. energy: -0.577 local terms energy: -168.703221 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -25.639 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -306.876355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.876355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.876355 (E_RNA) where: Base-Base interactions energy: -135.269 where: short stacking energy: -86.326 Base-Backbone interact. energy: -2.627 local terms energy: -168.981157 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -13.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -324.081070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.081070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.081070 (E_RNA) where: Base-Base interactions energy: -163.420 where: short stacking energy: -97.342 Base-Backbone interact. energy: -0.602 local terms energy: -160.059014 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -18.235 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -247.218069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.218069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.218069 (E_RNA) where: Base-Base interactions energy: -109.634 where: short stacking energy: -85.555 Base-Backbone interact. energy: 1.489 local terms energy: -139.073271 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -11.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -278.859494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.859494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.859494 (E_RNA) where: Base-Base interactions energy: -120.631 where: short stacking energy: -88.192 Base-Backbone interact. energy: 0.560 local terms energy: -158.788485 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -21.909 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: 3 Temperature: 1.300000 Total energy: -225.802370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.802370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.802370 (E_RNA) where: Base-Base interactions energy: -91.118 where: short stacking energy: -61.809 Base-Backbone interact. energy: -1.226 local terms energy: -133.458767 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -192.983143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.983143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.983143 (E_RNA) where: Base-Base interactions energy: -70.191 where: short stacking energy: -59.447 Base-Backbone interact. energy: 3.049 local terms energy: -125.840774 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: 6.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -465.425072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.425072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.425072 (E_RNA) where: Base-Base interactions energy: -251.946 where: short stacking energy: -177.967 Base-Backbone interact. energy: -0.276 local terms energy: -213.203561 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -390.201188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.201188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.201188 (E_RNA) where: Base-Base interactions energy: -189.572 where: short stacking energy: -124.772 Base-Backbone interact. energy: -2.317 local terms energy: -198.312211 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -30.402 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -466.098764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.098764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.098764 (E_RNA) where: Base-Base interactions energy: -253.165 where: short stacking energy: -144.805 Base-Backbone interact. energy: 1.150 local terms energy: -214.084166 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -413.892704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.892704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.892704 (E_RNA) where: Base-Base interactions energy: -232.410 where: short stacking energy: -113.060 Base-Backbone interact. energy: -0.361 local terms energy: -181.122074 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -18.276 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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -396.091302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.091302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.091302 (E_RNA) where: Base-Base interactions energy: -204.832 where: short stacking energy: -123.879 Base-Backbone interact. energy: 2.793 local terms energy: -194.052035 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -285.577829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.577829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.577829 (E_RNA) where: Base-Base interactions energy: -111.029 where: short stacking energy: -87.185 Base-Backbone interact. energy: 2.436 local terms energy: -176.985124 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -53.192 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -10.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -251.791902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.791902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.791902 (E_RNA) where: Base-Base interactions energy: -110.288 where: short stacking energy: -72.185 Base-Backbone interact. energy: -1.414 local terms energy: -140.089637 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -2.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -228.287199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.287199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.287199 (E_RNA) where: Base-Base interactions energy: -85.153 where: short stacking energy: -67.950 Base-Backbone interact. energy: -0.115 local terms energy: -143.019244 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -1.971 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -212.040604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.040604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.040604 (E_RNA) where: Base-Base interactions energy: -77.811 where: short stacking energy: -66.415 Base-Backbone interact. energy: 1.965 local terms energy: -136.194503 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -4.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -183.696407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.696407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.696407 (E_RNA) where: Base-Base interactions energy: -65.588 where: short stacking energy: -57.029 Base-Backbone interact. energy: -0.392 local terms energy: -117.716120 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -19.604 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -510.272785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.272785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.272785 (E_RNA) where: Base-Base interactions energy: -308.565 where: short stacking energy: -162.309 Base-Backbone interact. energy: -2.905 local terms energy: -198.802426 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -518.208464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.208464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.208464 (E_RNA) where: Base-Base interactions energy: -334.141 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.217 local terms energy: -183.850369 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -420.393052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.393052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.393052 (E_RNA) where: Base-Base interactions energy: -237.094 where: short stacking energy: -140.775 Base-Backbone interact. energy: -0.518 local terms energy: -182.781890 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -21.867 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: 5 Temperature: 1.050000 Total energy: -452.251005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.251005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.251005 (E_RNA) where: Base-Base interactions energy: -260.588 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.987 local terms energy: -190.676033 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -430.333672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.333672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.333672 (E_RNA) where: Base-Base interactions energy: -247.040 where: short stacking energy: -123.019 Base-Backbone interact. energy: 5.779 local terms energy: -189.072697 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -31.057 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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -292.663352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.663352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.663352 (E_RNA) where: Base-Base interactions energy: -134.798 where: short stacking energy: -93.245 Base-Backbone interact. energy: -1.498 local terms energy: -156.366861 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -329.156408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.156408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.156408 (E_RNA) where: Base-Base interactions energy: -171.876 where: short stacking energy: -96.310 Base-Backbone interact. energy: 0.915 local terms energy: -158.195023 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -10.034 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: 5 Temperature: 1.250000 Total energy: -220.644715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.644715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.644715 (E_RNA) where: Base-Base interactions energy: -87.925 where: short stacking energy: -75.849 Base-Backbone interact. energy: 3.036 local terms energy: -135.755154 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -2.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -220.022164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.022164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.022164 (E_RNA) where: Base-Base interactions energy: -81.816 where: short stacking energy: -75.469 Base-Backbone interact. energy: -1.367 local terms energy: -136.838781 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: 4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -194.587329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.587329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.587329 (E_RNA) where: Base-Base interactions energy: -66.516 where: short stacking energy: -56.962 Base-Backbone interact. energy: 3.175 local terms energy: -131.246219 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -579.759007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.759007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.759007 (E_RNA) where: Base-Base interactions energy: -363.372 where: short stacking energy: -173.658 Base-Backbone interact. energy: 1.465 local terms energy: -217.851504 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -530.453212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.453212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.453212 (E_RNA) where: Base-Base interactions energy: -332.285 where: short stacking energy: -157.478 Base-Backbone interact. energy: -1.932 local terms energy: -196.235383 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -411.473199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.473199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.473199 (E_RNA) where: Base-Base interactions energy: -209.847 where: short stacking energy: -125.216 Base-Backbone interact. energy: -0.909 local terms energy: -200.717097 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -479.729435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.729435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.729435 (E_RNA) where: Base-Base interactions energy: -282.071 where: short stacking energy: -150.848 Base-Backbone interact. energy: -2.540 local terms energy: -195.118431 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -425.255766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.255766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.255766 (E_RNA) where: Base-Base interactions energy: -261.950 where: short stacking energy: -112.849 Base-Backbone interact. energy: -1.503 local terms energy: -161.802404 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -271.883543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.883543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.883543 (E_RNA) where: Base-Base interactions energy: -123.003 where: short stacking energy: -90.524 Base-Backbone interact. energy: 0.557 local terms energy: -149.437821 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -0.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -317.855340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.855340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.855340 (E_RNA) where: Base-Base interactions energy: -166.986 where: short stacking energy: -86.533 Base-Backbone interact. energy: 1.551 local terms energy: -152.420311 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -51.058 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -5.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -221.835255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.835255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.835255 (E_RNA) where: Base-Base interactions energy: -98.394 where: short stacking energy: -69.510 Base-Backbone interact. energy: 0.497 local terms energy: -123.938049 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: 6.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -232.551312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.551312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.551312 (E_RNA) where: Base-Base interactions energy: -90.320 where: short stacking energy: -67.211 Base-Backbone interact. energy: -0.097 local terms energy: -142.134627 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -185.924832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.924832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.924832 (E_RNA) where: Base-Base interactions energy: -64.444 where: short stacking energy: -52.216 Base-Backbone interact. energy: -0.566 local terms energy: -120.914555 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: 2.433 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: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -577.112724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.112724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.112724 (E_RNA) where: Base-Base interactions energy: -368.351 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.815 local terms energy: -207.946618 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -532.885084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.885084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.885084 (E_RNA) where: Base-Base interactions energy: -321.520 where: short stacking energy: -143.023 Base-Backbone interact. energy: -4.001 local terms energy: -207.364049 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -477.648902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.648902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.648902 (E_RNA) where: Base-Base interactions energy: -277.858 where: short stacking energy: -143.375 Base-Backbone interact. energy: 0.433 local terms energy: -200.224433 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -500.966336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.966336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.966336 (E_RNA) where: Base-Base interactions energy: -293.705 where: short stacking energy: -170.007 Base-Backbone interact. energy: -2.302 local terms energy: -204.959792 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -415.724239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.724239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.724239 (E_RNA) where: Base-Base interactions energy: -230.475 where: short stacking energy: -124.523 Base-Backbone interact. energy: 0.628 local terms energy: -185.877966 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -377.969336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.969336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.969336 (E_RNA) where: Base-Base interactions energy: -204.175 where: short stacking energy: -119.034 Base-Backbone interact. energy: -1.227 local terms energy: -172.567384 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -21.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -315.502415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.502415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.502415 (E_RNA) where: Base-Base interactions energy: -147.380 where: short stacking energy: -105.535 Base-Backbone interact. energy: 0.182 local terms energy: -168.304240 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -23.144 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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -225.031698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.031698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.031698 (E_RNA) where: Base-Base interactions energy: -82.529 where: short stacking energy: -69.472 Base-Backbone interact. energy: -0.481 local terms energy: -142.022380 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -222.366172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.366172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.366172 (E_RNA) where: Base-Base interactions energy: -84.753 where: short stacking energy: -75.209 Base-Backbone interact. energy: 0.387 local terms energy: -138.000244 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: 4.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -192.785610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.785610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.785610 (E_RNA) where: Base-Base interactions energy: -75.823 where: short stacking energy: -54.335 Base-Backbone interact. energy: 2.819 local terms energy: -119.782114 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: 3.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -589.730225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.730225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.730225 (E_RNA) where: Base-Base interactions energy: -370.997 where: short stacking energy: -183.546 Base-Backbone interact. energy: -0.612 local terms energy: -218.121357 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -540.832081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.832081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.832081 (E_RNA) where: Base-Base interactions energy: -336.936 where: short stacking energy: -138.522 Base-Backbone interact. energy: -0.809 local terms energy: -203.086098 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -42.337 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: 8 Temperature: 1.000000 Total energy: -531.401469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.401469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.401469 (E_RNA) where: Base-Base interactions energy: -325.442 where: short stacking energy: -173.454 Base-Backbone interact. energy: 0.333 local terms energy: -206.292250 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -45.936 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: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -474.550874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.550874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.550874 (E_RNA) where: Base-Base interactions energy: -283.186 where: short stacking energy: -156.549 Base-Backbone interact. energy: -0.448 local terms energy: -190.916329 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -36.706 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: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -393.805739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.805739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.805739 (E_RNA) where: Base-Base interactions energy: -217.371 where: short stacking energy: -114.724 Base-Backbone interact. energy: -1.410 local terms energy: -175.025143 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -18.278 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: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -320.035501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.035501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.035501 (E_RNA) where: Base-Base interactions energy: -169.013 where: short stacking energy: -97.650 Base-Backbone interact. energy: -2.298 local terms energy: -148.724401 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -8.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -309.091657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.091657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.091657 (E_RNA) where: Base-Base interactions energy: -156.849 where: short stacking energy: -85.462 Base-Backbone interact. energy: -0.629 local terms energy: -151.613638 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -223.580955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.580955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.580955 (E_RNA) where: Base-Base interactions energy: -72.352 where: short stacking energy: -71.874 Base-Backbone interact. energy: -1.499 local terms energy: -149.729694 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -10.065 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: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -203.404291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.404291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.404291 (E_RNA) where: Base-Base interactions energy: -65.207 where: short stacking energy: -61.272 Base-Backbone interact. energy: -0.294 local terms energy: -137.903331 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -7.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -212.100210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.100210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.100210 (E_RNA) where: Base-Base interactions energy: -86.273 where: short stacking energy: -59.434 Base-Backbone interact. energy: -0.027 local terms energy: -125.800064 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: 7.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -606.244861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.244861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.244861 (E_RNA) where: Base-Base interactions energy: -387.798 where: short stacking energy: -200.684 Base-Backbone interact. energy: -0.615 local terms energy: -217.831084 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -45.749 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: 9 Temperature: 0.950000 Total energy: -578.261589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.261589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.261589 (E_RNA) where: Base-Base interactions energy: -360.198 where: short stacking energy: -184.450 Base-Backbone interact. energy: -2.087 local terms energy: -215.977126 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -516.276244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.276244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.276244 (E_RNA) where: Base-Base interactions energy: -328.348 where: short stacking energy: -152.715 Base-Backbone interact. energy: -1.098 local terms energy: -186.830940 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -424.216127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.216127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.216127 (E_RNA) where: Base-Base interactions energy: -229.716 where: short stacking energy: -123.717 Base-Backbone interact. energy: -0.329 local terms energy: -194.171392 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -467.203642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.203642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.203642 (E_RNA) where: Base-Base interactions energy: -272.343 where: short stacking energy: -142.423 Base-Backbone interact. energy: -1.054 local terms energy: -193.806294 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -32.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -360.271240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.271240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.271240 (E_RNA) where: Base-Base interactions energy: -217.474 where: short stacking energy: -101.149 Base-Backbone interact. energy: 0.366 local terms energy: -143.163439 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -18.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -286.970154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.970154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.970154 (E_RNA) where: Base-Base interactions energy: -147.178 where: short stacking energy: -87.795 Base-Backbone interact. energy: -0.689 local terms energy: -139.103251 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -3.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -228.623875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.623875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.623875 (E_RNA) where: Base-Base interactions energy: -83.732 where: short stacking energy: -63.962 Base-Backbone interact. energy: -0.733 local terms energy: -144.158237 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -9.866 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: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -204.071884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.071884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.071884 (E_RNA) where: Base-Base interactions energy: -81.704 where: short stacking energy: -61.574 Base-Backbone interact. energy: -1.038 local terms energy: -121.329591 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: 1.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -179.232166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.232166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.232166 (E_RNA) where: Base-Base interactions energy: -64.451 where: short stacking energy: -50.985 Base-Backbone interact. energy: -1.054 local terms energy: -113.727031 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: 2.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -612.764030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.764030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.764030 (E_RNA) where: Base-Base interactions energy: -401.386 where: short stacking energy: -183.457 Base-Backbone interact. energy: 0.616 local terms energy: -211.993425 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -577.786928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.786928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.786928 (E_RNA) where: Base-Base interactions energy: -386.177 where: short stacking energy: -178.091 Base-Backbone interact. energy: -0.911 local terms energy: -190.698944 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -538.559527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.559527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.559527 (E_RNA) where: Base-Base interactions energy: -346.298 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.756 local terms energy: -191.504699 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -35.768 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: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -498.785686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.785686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.785686 (E_RNA) where: Base-Base interactions energy: -296.347 where: short stacking energy: -153.306 Base-Backbone interact. energy: -1.490 local terms energy: -200.948184 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -37.346 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: 10 Temperature: 1.100000 Total energy: -442.745622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.745622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.745622 (E_RNA) where: Base-Base interactions energy: -248.801 where: short stacking energy: -149.897 Base-Backbone interact. energy: -0.362 local terms energy: -193.582512 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -391.259419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.259419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.259419 (E_RNA) where: Base-Base interactions energy: -215.346 where: short stacking energy: -101.051 Base-Backbone interact. energy: -1.274 local terms energy: -174.639133 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -22.478 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: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -278.564771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.564771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.564771 (E_RNA) where: Base-Base interactions energy: -145.930 where: short stacking energy: -98.880 Base-Backbone interact. energy: 0.520 local terms energy: -133.155019 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -9.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -242.886931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.886931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.886931 (E_RNA) where: Base-Base interactions energy: -109.350 where: short stacking energy: -74.047 Base-Backbone interact. energy: -2.271 local terms energy: -131.266673 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: 3.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -199.302768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.302768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.302768 (E_RNA) where: Base-Base interactions energy: -71.990 where: short stacking energy: -59.616 Base-Backbone interact. energy: -0.545 local terms energy: -126.767822 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -204.578163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.578163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.578163 (E_RNA) where: Base-Base interactions energy: -78.909 where: short stacking energy: -57.562 Base-Backbone interact. energy: -2.884 local terms energy: -122.785957 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: 4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -628.921239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.921239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.921239 (E_RNA) where: Base-Base interactions energy: -404.824 where: short stacking energy: -201.336 Base-Backbone interact. energy: -1.340 local terms energy: -222.757540 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -53.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -616.349044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.349044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.349044 (E_RNA) where: Base-Base interactions energy: -405.252 where: short stacking energy: -179.803 Base-Backbone interact. energy: -2.489 local terms energy: -208.608670 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -18.088 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: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -531.081294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.081294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.081294 (E_RNA) where: Base-Base interactions energy: -328.424 where: short stacking energy: -156.560 Base-Backbone interact. energy: 1.145 local terms energy: -203.802365 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -508.623111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.623111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.623111 (E_RNA) where: Base-Base interactions energy: -309.106 where: short stacking energy: -158.273 Base-Backbone interact. energy: -2.232 local terms energy: -197.284616 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -441.026775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.026775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.026775 (E_RNA) where: Base-Base interactions energy: -265.576 where: short stacking energy: -144.770 Base-Backbone interact. energy: 0.692 local terms energy: -176.143263 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -36.008 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: 11 Temperature: 1.150000 Total energy: -314.941671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.941671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.941671 (E_RNA) where: Base-Base interactions energy: -129.558 where: short stacking energy: -102.473 Base-Backbone interact. energy: -0.775 local terms energy: -184.608876 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -23.132 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: 11 Temperature: 1.200000 Total energy: -348.847255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.847255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.847255 (E_RNA) where: Base-Base interactions energy: -193.675 where: short stacking energy: -114.150 Base-Backbone interact. energy: -1.342 local terms energy: -153.830096 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -24.218 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: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -209.061278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.061278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.061278 (E_RNA) where: Base-Base interactions energy: -77.328 where: short stacking energy: -63.569 Base-Backbone interact. energy: -0.354 local terms energy: -131.379064 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -209.271682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.271682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.271682 (E_RNA) where: Base-Base interactions energy: -83.247 where: short stacking energy: -75.315 Base-Backbone interact. energy: 1.512 local terms energy: -127.537309 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: 5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -196.324714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.324714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.324714 (E_RNA) where: Base-Base interactions energy: -70.838 where: short stacking energy: -65.704 Base-Backbone interact. energy: 0.772 local terms energy: -126.259183 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -630.653284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.653284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.653284 (E_RNA) where: Base-Base interactions energy: -410.439 where: short stacking energy: -191.182 Base-Backbone interact. energy: -1.790 local terms energy: -218.424134 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -51.938 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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -589.281447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.281447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.281447 (E_RNA) where: Base-Base interactions energy: -381.490 where: short stacking energy: -178.243 Base-Backbone interact. energy: -3.379 local terms energy: -204.412580 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -46.621 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: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -515.297505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.297505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.297505 (E_RNA) where: Base-Base interactions energy: -315.569 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.249 local terms energy: -199.479010 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -23.110 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: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -505.795141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.795141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.795141 (E_RNA) where: Base-Base interactions energy: -311.376 where: short stacking energy: -157.487 Base-Backbone interact. energy: 2.818 local terms energy: -197.237431 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -32.738 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: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -498.368200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.368200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.368200 (E_RNA) where: Base-Base interactions energy: -306.258 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.921 local terms energy: -191.188752 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -43.708 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: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -311.316901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.316901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.316901 (E_RNA) where: Base-Base interactions energy: -147.167 where: short stacking energy: -87.824 Base-Backbone interact. energy: -1.206 local terms energy: -162.944306 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -18.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -352.963725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.963725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.963725 (E_RNA) where: Base-Base interactions energy: -195.885 where: short stacking energy: -121.240 Base-Backbone interact. energy: -0.732 local terms energy: -156.346991 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -19.646 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: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -219.742434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.742434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.742434 (E_RNA) where: Base-Base interactions energy: -86.727 where: short stacking energy: -36.298 Base-Backbone interact. energy: -0.624 local terms energy: -132.391933 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: 16.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -204.644896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.644896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.644896 (E_RNA) where: Base-Base interactions energy: -66.398 where: short stacking energy: -61.106 Base-Backbone interact. energy: -0.244 local terms energy: -138.003167 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: 0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -187.593387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.593387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.593387 (E_RNA) where: Base-Base interactions energy: -50.221 where: short stacking energy: -38.631 Base-Backbone interact. energy: 0.611 local terms energy: -137.983012 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: 2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -619.767863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.767863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.767863 (E_RNA) where: Base-Base interactions energy: -410.908 where: short stacking energy: -166.684 Base-Backbone interact. energy: -0.897 local terms energy: -207.962580 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -593.416090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.416090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.416090 (E_RNA) where: Base-Base interactions energy: -396.509 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.257 local terms energy: -196.650541 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -40.323 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: 13 Temperature: 1.000000 Total energy: -524.599100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.599100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.599100 (E_RNA) where: Base-Base interactions energy: -308.127 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.885 local terms energy: -215.586899 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -539.232931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.232931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.232931 (E_RNA) where: Base-Base interactions energy: -342.971 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.967 local terms energy: -195.295027 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -462.738031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.738031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.738031 (E_RNA) where: Base-Base interactions energy: -297.766 where: short stacking energy: -123.268 Base-Backbone interact. energy: 0.867 local terms energy: -165.838750 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -27.917 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: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -332.752977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.752977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.752977 (E_RNA) where: Base-Base interactions energy: -173.364 where: short stacking energy: -97.637 Base-Backbone interact. energy: -0.790 local terms energy: -158.599576 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -15.034 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: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -313.254803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.254803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.254803 (E_RNA) where: Base-Base interactions energy: -151.386 where: short stacking energy: -97.758 Base-Backbone interact. energy: -1.213 local terms energy: -160.655244 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -20.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -240.957839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.957839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.957839 (E_RNA) where: Base-Base interactions energy: -100.315 where: short stacking energy: -64.569 Base-Backbone interact. energy: -0.771 local terms energy: -139.871442 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -5.199 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: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -201.119187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.119187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.119187 (E_RNA) where: Base-Base interactions energy: -66.882 where: short stacking energy: -52.217 Base-Backbone interact. energy: -0.115 local terms energy: -134.122739 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: 3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -192.989914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.989914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.989914 (E_RNA) where: Base-Base interactions energy: -65.900 where: short stacking energy: -58.790 Base-Backbone interact. energy: -1.770 local terms energy: -125.319199 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -4.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -621.602276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.602276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.602276 (E_RNA) where: Base-Base interactions energy: -415.975 where: short stacking energy: -177.847 Base-Backbone interact. energy: -0.660 local terms energy: -204.967283 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -611.770150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.770150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.770150 (E_RNA) where: Base-Base interactions energy: -399.770 where: short stacking energy: -185.262 Base-Backbone interact. energy: -2.176 local terms energy: -209.824844 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -544.366595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.366595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.366595 (E_RNA) where: Base-Base interactions energy: -328.094 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.624 local terms energy: -215.648355 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -481.664827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.664827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.664827 (E_RNA) where: Base-Base interactions energy: -280.309 where: short stacking energy: -152.230 Base-Backbone interact. energy: 1.360 local terms energy: -202.715528 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -38.966 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: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -422.679560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.679560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.679560 (E_RNA) where: Base-Base interactions energy: -252.593 where: short stacking energy: -117.970 Base-Backbone interact. energy: -2.954 local terms energy: -167.132971 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -318.583508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.583508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.583508 (E_RNA) where: Base-Base interactions energy: -167.858 where: short stacking energy: -110.035 Base-Backbone interact. energy: 0.252 local terms energy: -150.977104 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -264.397701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.397701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.397701 (E_RNA) where: Base-Base interactions energy: -99.155 where: short stacking energy: -80.878 Base-Backbone interact. energy: -0.347 local terms energy: -164.895343 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -19.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -236.353119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.353119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.353119 (E_RNA) where: Base-Base interactions energy: -87.020 where: short stacking energy: -58.248 Base-Backbone interact. energy: 0.050 local terms energy: -149.383124 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: 9.684 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: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -264.533857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.533857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.533857 (E_RNA) where: Base-Base interactions energy: -120.392 where: short stacking energy: -75.110 Base-Backbone interact. energy: -0.989 local terms energy: -143.153169 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -21.602 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: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -192.676075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.676075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.676075 (E_RNA) where: Base-Base interactions energy: -77.699 where: short stacking energy: -55.046 Base-Backbone interact. energy: -0.244 local terms energy: -114.733183 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: 3.291 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: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -655.056665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.056665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.056665 (E_RNA) where: Base-Base interactions energy: -431.134 where: short stacking energy: -191.987 Base-Backbone interact. energy: -1.452 local terms energy: -222.469774 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -52.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -636.974277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.974277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.974277 (E_RNA) where: Base-Base interactions energy: -412.906 where: short stacking energy: -183.160 Base-Backbone interact. energy: -1.484 local terms energy: -222.584022 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -580.780829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.780829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.780829 (E_RNA) where: Base-Base interactions energy: -370.405 where: short stacking energy: -184.006 Base-Backbone interact. energy: 0.144 local terms energy: -210.519524 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -519.393973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.393973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.393973 (E_RNA) where: Base-Base interactions energy: -315.249 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.042 local terms energy: -204.103143 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -41.133 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: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -461.892391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.892391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.892391 (E_RNA) where: Base-Base interactions energy: -272.040 where: short stacking energy: -156.868 Base-Backbone interact. energy: -1.405 local terms energy: -188.447586 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -333.821089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.821089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.821089 (E_RNA) where: Base-Base interactions energy: -169.864 where: short stacking energy: -93.556 Base-Backbone interact. energy: 1.578 local terms energy: -165.535222 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -16.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -258.198006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.198006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.198006 (E_RNA) where: Base-Base interactions energy: -102.206 where: short stacking energy: -90.899 Base-Backbone interact. energy: -1.088 local terms energy: -154.903797 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -7.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -325.134384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.134384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.134384 (E_RNA) where: Base-Base interactions energy: -160.497 where: short stacking energy: -103.373 Base-Backbone interact. energy: -0.393 local terms energy: -164.244562 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -235.428333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.428333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.428333 (E_RNA) where: Base-Base interactions energy: -101.810 where: short stacking energy: -64.309 Base-Backbone interact. energy: 0.352 local terms energy: -133.970068 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -1.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -189.619583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.619583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.619583 (E_RNA) where: Base-Base interactions energy: -55.086 where: short stacking energy: -54.085 Base-Backbone interact. energy: -0.395 local terms energy: -134.139026 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: 5.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -657.045711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.045711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.045711 (E_RNA) where: Base-Base interactions energy: -449.205 where: short stacking energy: -199.713 Base-Backbone interact. energy: 2.398 local terms energy: -210.238062 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -50.685 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: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -640.266201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.266201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.266201 (E_RNA) where: Base-Base interactions energy: -418.750 where: short stacking energy: -177.238 Base-Backbone interact. energy: -4.449 local terms energy: -217.067544 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -53.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -583.293828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.293828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.293828 (E_RNA) where: Base-Base interactions energy: -354.877 where: short stacking energy: -181.113 Base-Backbone interact. energy: -1.557 local terms energy: -226.859591 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -53.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -497.916056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.916056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.916056 (E_RNA) where: Base-Base interactions energy: -299.970 where: short stacking energy: -140.590 Base-Backbone interact. energy: -2.066 local terms energy: -195.879232 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -39.251 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: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -507.085805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.085805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.085805 (E_RNA) where: Base-Base interactions energy: -310.244 where: short stacking energy: -176.385 Base-Backbone interact. energy: -3.162 local terms energy: -193.679340 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -45.946 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: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -352.449768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.449768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.449768 (E_RNA) where: Base-Base interactions energy: -194.380 where: short stacking energy: -100.002 Base-Backbone interact. energy: -0.631 local terms energy: -157.439302 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -11.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -357.186021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.186021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.186021 (E_RNA) where: Base-Base interactions energy: -198.145 where: short stacking energy: -103.285 Base-Backbone interact. energy: -1.391 local terms energy: -157.649787 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -12.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -237.864871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.864871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.864871 (E_RNA) where: Base-Base interactions energy: -100.243 where: short stacking energy: -85.891 Base-Backbone interact. energy: 0.260 local terms energy: -137.881826 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -10.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -212.481553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.481553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.481553 (E_RNA) where: Base-Base interactions energy: -77.114 where: short stacking energy: -61.039 Base-Backbone interact. energy: -1.360 local terms energy: -134.007491 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: 9.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -215.660514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.660514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.660514 (E_RNA) where: Base-Base interactions energy: -79.908 where: short stacking energy: -76.161 Base-Backbone interact. energy: 0.035 local terms energy: -135.787939 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -3.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -675.205257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.205257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.205257 (E_RNA) where: Base-Base interactions energy: -463.867 where: short stacking energy: -195.817 Base-Backbone interact. energy: 0.155 local terms energy: -211.493753 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -633.725726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.725726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.725726 (E_RNA) where: Base-Base interactions energy: -417.043 where: short stacking energy: -178.736 Base-Backbone interact. energy: 2.067 local terms energy: -218.749298 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -57.555 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: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -588.874787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.874787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.874787 (E_RNA) where: Base-Base interactions energy: -360.670 where: short stacking energy: -195.581 Base-Backbone interact. energy: -0.456 local terms energy: -227.748665 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -61.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -551.015549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.015549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.015549 (E_RNA) where: Base-Base interactions energy: -370.571 where: short stacking energy: -155.144 Base-Backbone interact. energy: -2.933 local terms energy: -177.510954 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -39.875 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: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -496.020329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.020329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.020329 (E_RNA) where: Base-Base interactions energy: -289.710 where: short stacking energy: -154.163 Base-Backbone interact. energy: -1.678 local terms energy: -204.632148 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -29.623 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: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -416.018346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.018346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.018346 (E_RNA) where: Base-Base interactions energy: -238.768 where: short stacking energy: -109.027 Base-Backbone interact. energy: -0.523 local terms energy: -176.727679 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -21.728 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: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -356.394074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.394074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.394074 (E_RNA) where: Base-Base interactions energy: -195.210 where: short stacking energy: -101.643 Base-Backbone interact. energy: 1.331 local terms energy: -162.514991 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -21.220 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: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -218.993816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.993816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.993816 (E_RNA) where: Base-Base interactions energy: -87.180 where: short stacking energy: -71.594 Base-Backbone interact. energy: -0.975 local terms energy: -130.839549 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: 6.620 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: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -229.127313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.127313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.127313 (E_RNA) where: Base-Base interactions energy: -92.352 where: short stacking energy: -56.832 Base-Backbone interact. energy: -2.066 local terms energy: -134.709335 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: 4.428 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: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -202.998328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.998328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.998328 (E_RNA) where: Base-Base interactions energy: -66.096 where: short stacking energy: -61.771 Base-Backbone interact. energy: -1.204 local terms energy: -135.698974 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: 1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -683.826469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.826469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.826469 (E_RNA) where: Base-Base interactions energy: -461.053 where: short stacking energy: -187.287 Base-Backbone interact. energy: -1.152 local terms energy: -221.621290 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -647.485568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.485568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.485568 (E_RNA) where: Base-Base interactions energy: -419.503 where: short stacking energy: -188.495 Base-Backbone interact. energy: -2.270 local terms energy: -225.712969 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -53.515 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: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -596.557923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.557923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.557923 (E_RNA) where: Base-Base interactions energy: -375.875 where: short stacking energy: -164.931 Base-Backbone interact. energy: -1.467 local terms energy: -219.215862 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -46.508 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: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -564.043422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.043422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.043422 (E_RNA) where: Base-Base interactions energy: -356.796 where: short stacking energy: -191.422 Base-Backbone interact. energy: -0.161 local terms energy: -207.086523 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -27.491 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: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -516.823083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.823083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.823083 (E_RNA) where: Base-Base interactions energy: -313.467 where: short stacking energy: -154.289 Base-Backbone interact. energy: 1.724 local terms energy: -205.080628 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -396.748194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.748194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.748194 (E_RNA) where: Base-Base interactions energy: -225.226 where: short stacking energy: -116.661 Base-Backbone interact. energy: -0.208 local terms energy: -171.313959 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -420.345163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.345163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.345163 (E_RNA) where: Base-Base interactions energy: -263.382 where: short stacking energy: -137.507 Base-Backbone interact. energy: -3.050 local terms energy: -153.912906 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -27.617 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: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -214.168342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.168342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.168342 (E_RNA) where: Base-Base interactions energy: -85.550 where: short stacking energy: -53.742 Base-Backbone interact. energy: -2.087 local terms energy: -126.530904 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: 6.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -215.592847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.592847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.592847 (E_RNA) where: Base-Base interactions energy: -63.930 where: short stacking energy: -55.524 Base-Backbone interact. energy: -0.898 local terms energy: -150.764710 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: 3.919 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: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -205.735085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.735085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.735085 (E_RNA) where: Base-Base interactions energy: -68.758 where: short stacking energy: -47.365 Base-Backbone interact. energy: 3.007 local terms energy: -139.983839 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -2.238 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: 19 Temperature: 0.900000 Total energy: -671.161854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.161854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.161854 (E_RNA) where: Base-Base interactions energy: -456.747 where: short stacking energy: -201.420 Base-Backbone interact. energy: -2.288 local terms energy: -212.127431 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -599.779402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.779402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.779402 (E_RNA) where: Base-Base interactions energy: -374.241 where: short stacking energy: -189.256 Base-Backbone interact. energy: 0.350 local terms energy: -225.888069 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -633.520017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.520017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.520017 (E_RNA) where: Base-Base interactions energy: -421.829 where: short stacking energy: -208.111 Base-Backbone interact. energy: -2.163 local terms energy: -209.528134 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -50.467 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: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -555.590906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.590906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.590906 (E_RNA) where: Base-Base interactions energy: -340.775 where: short stacking energy: -184.401 Base-Backbone interact. energy: 0.820 local terms energy: -215.635821 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -55.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -487.512962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.512962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.512962 (E_RNA) where: Base-Base interactions energy: -306.337 where: short stacking energy: -146.321 Base-Backbone interact. energy: 0.941 local terms energy: -182.116976 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -17.298 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: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -442.266692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.266692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.266692 (E_RNA) where: Base-Base interactions energy: -278.078 where: short stacking energy: -120.191 Base-Backbone interact. energy: -1.250 local terms energy: -162.939028 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -21.996 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: 19 Temperature: 1.200000 Total energy: -403.367895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.367895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.367895 (E_RNA) where: Base-Base interactions energy: -232.027 where: short stacking energy: -118.466 Base-Backbone interact. energy: 1.535 local terms energy: -172.876007 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -237.605744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.605744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.605744 (E_RNA) where: Base-Base interactions energy: -84.253 where: short stacking energy: -67.569 Base-Backbone interact. energy: -0.979 local terms energy: -152.374175 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -3.486 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: 19 Temperature: 1.300000 Total energy: -202.326535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.326535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.326535 (E_RNA) where: Base-Base interactions energy: -79.778 where: short stacking energy: -58.542 Base-Backbone interact. energy: -0.714 local terms energy: -121.835208 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: 12.125 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: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -224.334411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.334411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.334411 (E_RNA) where: Base-Base interactions energy: -100.813 where: short stacking energy: -63.113 Base-Backbone interact. energy: -0.527 local terms energy: -122.994274 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: 8.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -662.459082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.459082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.459082 (E_RNA) where: Base-Base interactions energy: -449.607 where: short stacking energy: -182.422 Base-Backbone interact. energy: -0.099 local terms energy: -212.753231 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -643.378151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.378151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.378151 (E_RNA) where: Base-Base interactions energy: -428.538 where: short stacking energy: -178.236 Base-Backbone interact. energy: -0.927 local terms energy: -213.912578 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -47.418 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: 20 Temperature: 1.000000 Total energy: -641.030048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.030048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.030048 (E_RNA) where: Base-Base interactions energy: -423.546 where: short stacking energy: -180.831 Base-Backbone interact. energy: -1.986 local terms energy: -215.498182 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -46.166 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: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -549.024237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.024237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.024237 (E_RNA) where: Base-Base interactions energy: -344.567 where: short stacking energy: -182.152 Base-Backbone interact. energy: -0.546 local terms energy: -203.911183 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -437.248739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.248739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.248739 (E_RNA) where: Base-Base interactions energy: -267.422 where: short stacking energy: -121.571 Base-Backbone interact. energy: -1.901 local terms energy: -167.926239 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -485.792210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.792210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.792210 (E_RNA) where: Base-Base interactions energy: -290.604 where: short stacking energy: -152.954 Base-Backbone interact. energy: 0.089 local terms energy: -195.277066 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -370.301755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.301755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.301755 (E_RNA) where: Base-Base interactions energy: -210.641 where: short stacking energy: -119.536 Base-Backbone interact. energy: 5.047 local terms energy: -164.707503 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -232.366706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.366706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.366706 (E_RNA) where: Base-Base interactions energy: -90.970 where: short stacking energy: -76.009 Base-Backbone interact. energy: -1.355 local terms energy: -140.041993 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -206.264754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.264754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.264754 (E_RNA) where: Base-Base interactions energy: -80.325 where: short stacking energy: -57.813 Base-Backbone interact. energy: -0.334 local terms energy: -125.605838 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: 11.104 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: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -242.107510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.107510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.107510 (E_RNA) where: Base-Base interactions energy: -126.100 where: short stacking energy: -73.694 Base-Backbone interact. energy: 3.193 local terms energy: -119.199663 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -2.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -661.785399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.785399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.785399 (E_RNA) where: Base-Base interactions energy: -452.522 where: short stacking energy: -187.888 Base-Backbone interact. energy: 1.063 local terms energy: -210.325991 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -49.580 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: 21 Temperature: 0.950000 Total energy: -640.257322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.257322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.257322 (E_RNA) where: Base-Base interactions energy: -423.806 where: short stacking energy: -190.991 Base-Backbone interact. energy: -1.045 local terms energy: -215.406118 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -52.898 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: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -634.774730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.774730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.774730 (E_RNA) where: Base-Base interactions energy: -426.415 where: short stacking energy: -178.918 Base-Backbone interact. energy: -0.210 local terms energy: -208.149472 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -547.068388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.068388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.068388 (E_RNA) where: Base-Base interactions energy: -321.880 where: short stacking energy: -181.869 Base-Backbone interact. energy: 0.606 local terms energy: -225.794783 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -53.463 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -57.804 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: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -458.205707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.205707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.205707 (E_RNA) where: Base-Base interactions energy: -284.336 where: short stacking energy: -125.717 Base-Backbone interact. energy: -1.483 local terms energy: -172.386225 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -25.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -478.809357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.809357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.809357 (E_RNA) where: Base-Base interactions energy: -283.050 where: short stacking energy: -151.868 Base-Backbone interact. energy: -1.243 local terms energy: -194.516365 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -382.050308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.050308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.050308 (E_RNA) where: Base-Base interactions energy: -232.185 where: short stacking energy: -108.237 Base-Backbone interact. energy: 0.856 local terms energy: -150.722003 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -19.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -214.598267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.598267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.598267 (E_RNA) where: Base-Base interactions energy: -74.711 where: short stacking energy: -70.857 Base-Backbone interact. energy: -0.351 local terms energy: -139.535540 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -196.758531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.758531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.758531 (E_RNA) where: Base-Base interactions energy: -61.298 where: short stacking energy: -51.336 Base-Backbone interact. energy: 0.644 local terms energy: -136.104888 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: 4.283 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: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -185.659928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.659928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.659928 (E_RNA) where: Base-Base interactions energy: -53.021 where: short stacking energy: -45.176 Base-Backbone interact. energy: 0.404 local terms energy: -133.043711 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: 11.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -688.588539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.588539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.588539 (E_RNA) where: Base-Base interactions energy: -446.179 where: short stacking energy: -199.173 Base-Backbone interact. energy: -1.706 local terms energy: -240.702882 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -69.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -647.325890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.325890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.325890 (E_RNA) where: Base-Base interactions energy: -431.577 where: short stacking energy: -188.882 Base-Backbone interact. energy: 0.177 local terms energy: -215.925415 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -51.973 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -634.206306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.206306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.206306 (E_RNA) where: Base-Base interactions energy: -424.505 where: short stacking energy: -193.070 Base-Backbone interact. energy: -0.229 local terms energy: -209.472099 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -53.276 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: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -545.940610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.940610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.940610 (E_RNA) where: Base-Base interactions energy: -331.165 where: short stacking energy: -186.071 Base-Backbone interact. energy: -0.160 local terms energy: -214.616208 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -47.966 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: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -488.533158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.533158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.533158 (E_RNA) where: Base-Base interactions energy: -305.916 where: short stacking energy: -152.543 Base-Backbone interact. energy: 2.082 local terms energy: -184.698657 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -473.834672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.834672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.834672 (E_RNA) where: Base-Base interactions energy: -298.537 where: short stacking energy: -138.302 Base-Backbone interact. energy: -1.144 local terms energy: -174.153422 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -379.205087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.205087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.205087 (E_RNA) where: Base-Base interactions energy: -219.268 where: short stacking energy: -105.119 Base-Backbone interact. energy: -1.380 local terms energy: -158.557234 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -20.822 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: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -237.175486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.175486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.175486 (E_RNA) where: Base-Base interactions energy: -93.731 where: short stacking energy: -74.079 Base-Backbone interact. energy: -0.602 local terms energy: -142.842767 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -6.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -205.229340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.229340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.229340 (E_RNA) where: Base-Base interactions energy: -67.149 where: short stacking energy: -45.431 Base-Backbone interact. energy: -0.242 local terms energy: -137.838255 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -203.395004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.395004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.395004 (E_RNA) where: Base-Base interactions energy: -75.775 where: short stacking energy: -64.907 Base-Backbone interact. energy: 2.199 local terms energy: -129.818857 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -3.125 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: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -711.033649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.033649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.033649 (E_RNA) where: Base-Base interactions energy: -489.928 where: short stacking energy: -211.997 Base-Backbone interact. energy: -2.540 local terms energy: -218.565941 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -58.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -662.619535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.619535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.619535 (E_RNA) where: Base-Base interactions energy: -444.594 where: short stacking energy: -191.511 Base-Backbone interact. energy: -1.985 local terms energy: -216.040337 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -54.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -639.959293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.959293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.959293 (E_RNA) where: Base-Base interactions energy: -429.093 where: short stacking energy: -185.874 Base-Backbone interact. energy: -0.186 local terms energy: -210.680090 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -60.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -529.019716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.019716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.019716 (E_RNA) where: Base-Base interactions energy: -319.562 where: short stacking energy: -181.858 Base-Backbone interact. energy: 0.157 local terms energy: -209.615043 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -55.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -474.967686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.967686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.967686 (E_RNA) where: Base-Base interactions energy: -294.844 where: short stacking energy: -150.300 Base-Backbone interact. energy: -0.968 local terms energy: -179.156318 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -36.756 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: 23 Temperature: 1.150000 Total energy: -444.158081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.158081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.158081 (E_RNA) where: Base-Base interactions energy: -261.393 where: short stacking energy: -126.930 Base-Backbone interact. energy: -1.536 local terms energy: -181.229507 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -426.907013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.907013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.907013 (E_RNA) where: Base-Base interactions energy: -228.003 where: short stacking energy: -134.163 Base-Backbone interact. energy: 2.476 local terms energy: -201.379958 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -219.431753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.431753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.431753 (E_RNA) where: Base-Base interactions energy: -103.304 where: short stacking energy: -68.895 Base-Backbone interact. energy: -1.205 local terms energy: -114.922773 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: 6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -227.582216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.582216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.582216 (E_RNA) where: Base-Base interactions energy: -86.786 where: short stacking energy: -74.205 Base-Backbone interact. energy: -0.443 local terms energy: -140.353357 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -10.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -194.167502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.167502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.167502 (E_RNA) where: Base-Base interactions energy: -66.695 where: short stacking energy: -57.652 Base-Backbone interact. energy: 0.099 local terms energy: -127.570975 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: 9.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -704.290389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.290389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.290389 (E_RNA) where: Base-Base interactions energy: -463.517 where: short stacking energy: -200.587 Base-Backbone interact. energy: -1.508 local terms energy: -239.264714 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -57.275 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: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -676.609059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.609059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.609059 (E_RNA) where: Base-Base interactions energy: -469.182 where: short stacking energy: -187.090 Base-Backbone interact. energy: -0.780 local terms energy: -206.646895 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -646.499047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.499047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.499047 (E_RNA) where: Base-Base interactions energy: -428.580 where: short stacking energy: -185.009 Base-Backbone interact. energy: 0.245 local terms energy: -218.163587 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -55.200 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -50.290 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: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -548.451312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.451312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.451312 (E_RNA) where: Base-Base interactions energy: -327.537 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.304 local terms energy: -220.610343 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -450.642345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.642345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.642345 (E_RNA) where: Base-Base interactions energy: -257.108 where: short stacking energy: -121.737 Base-Backbone interact. energy: -0.678 local terms energy: -192.855751 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -23.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -392.115783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.115783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.115783 (E_RNA) where: Base-Base interactions energy: -209.177 where: short stacking energy: -109.044 Base-Backbone interact. energy: 0.323 local terms energy: -183.261038 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -23.183 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: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -404.347768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.347768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.347768 (E_RNA) where: Base-Base interactions energy: -240.203 where: short stacking energy: -111.936 Base-Backbone interact. energy: 3.990 local terms energy: -168.134991 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -17.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -223.444992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.444992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.444992 (E_RNA) where: Base-Base interactions energy: -83.137 where: short stacking energy: -68.178 Base-Backbone interact. energy: -0.915 local terms energy: -139.392611 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -201.667869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.667869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.667869 (E_RNA) where: Base-Base interactions energy: -67.845 where: short stacking energy: -56.124 Base-Backbone interact. energy: -0.500 local terms energy: -133.322667 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: 11.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -241.453030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.453030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.453030 (E_RNA) where: Base-Base interactions energy: -111.920 where: short stacking energy: -58.388 Base-Backbone interact. energy: -0.649 local terms energy: -128.884128 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -4.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -707.570328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.570328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.570328 (E_RNA) where: Base-Base interactions energy: -485.783 where: short stacking energy: -193.902 Base-Backbone interact. energy: -2.219 local terms energy: -219.568200 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -53.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -677.181983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.181983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.181983 (E_RNA) where: Base-Base interactions energy: -473.569 where: short stacking energy: -183.527 Base-Backbone interact. energy: 0.172 local terms energy: -203.785277 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -42.698 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: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -650.616928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.616928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.616928 (E_RNA) where: Base-Base interactions energy: -427.715 where: short stacking energy: -196.285 Base-Backbone interact. energy: -0.267 local terms energy: -222.634797 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -55.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -563.155399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.155399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.155399 (E_RNA) where: Base-Base interactions energy: -335.520 where: short stacking energy: -191.607 Base-Backbone interact. energy: -1.622 local terms energy: -226.013690 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -52.543 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: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -439.268216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.268216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.268216 (E_RNA) where: Base-Base interactions energy: -254.797 where: short stacking energy: -125.202 Base-Backbone interact. energy: -1.300 local terms energy: -183.170884 where: bonds (distance) C4'-P energy: -51.941 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -412.736752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.736752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.736752 (E_RNA) where: Base-Base interactions energy: -228.208 where: short stacking energy: -110.113 Base-Backbone interact. energy: -0.237 local terms energy: -184.291197 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -24.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -400.450422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.450422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.450422 (E_RNA) where: Base-Base interactions energy: -234.875 where: short stacking energy: -119.182 Base-Backbone interact. energy: 0.252 local terms energy: -165.827738 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -26.989 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: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -211.104935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.104935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.104935 (E_RNA) where: Base-Base interactions energy: -75.807 where: short stacking energy: -52.563 Base-Backbone interact. energy: -2.552 local terms energy: -132.746174 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: 7.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -211.473929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.473929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.473929 (E_RNA) where: Base-Base interactions energy: -94.522 where: short stacking energy: -67.779 Base-Backbone interact. energy: -1.298 local terms energy: -115.653923 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -7.971 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: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -190.068062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.068062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.068062 (E_RNA) where: Base-Base interactions energy: -68.325 where: short stacking energy: -62.521 Base-Backbone interact. energy: -1.601 local terms energy: -120.141440 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: 10.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -733.036467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.036467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.036467 (E_RNA) where: Base-Base interactions energy: -486.920 where: short stacking energy: -216.799 Base-Backbone interact. energy: -2.133 local terms energy: -243.983735 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -40.131 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: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -674.632380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.632380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.632380 (E_RNA) where: Base-Base interactions energy: -466.443 where: short stacking energy: -188.639 Base-Backbone interact. energy: -1.918 local terms energy: -206.271338 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -27.131 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: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -667.128504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.128504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.128504 (E_RNA) where: Base-Base interactions energy: -456.858 where: short stacking energy: -194.199 Base-Backbone interact. energy: -0.296 local terms energy: -209.974936 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -46.429 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: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -550.437483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.437483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.437483 (E_RNA) where: Base-Base interactions energy: -325.987 where: short stacking energy: -182.495 Base-Backbone interact. energy: 0.400 local terms energy: -224.850295 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -58.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -437.476164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.476164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.476164 (E_RNA) where: Base-Base interactions energy: -245.276 where: short stacking energy: -127.035 Base-Backbone interact. energy: -0.764 local terms energy: -191.436294 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -388.816564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.816564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.816564 (E_RNA) where: Base-Base interactions energy: -216.089 where: short stacking energy: -106.763 Base-Backbone interact. energy: 0.150 local terms energy: -172.877184 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -26.089 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: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -389.543048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.543048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.543048 (E_RNA) where: Base-Base interactions energy: -217.317 where: short stacking energy: -113.813 Base-Backbone interact. energy: 1.387 local terms energy: -173.612350 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -274.335432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.335432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.335432 (E_RNA) where: Base-Base interactions energy: -141.841 where: short stacking energy: -70.521 Base-Backbone interact. energy: -1.959 local terms energy: -130.534765 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -2.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -215.829470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.829470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.829470 (E_RNA) where: Base-Base interactions energy: -82.860 where: short stacking energy: -56.609 Base-Backbone interact. energy: 0.343 local terms energy: -133.312014 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -21.221 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: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -201.400662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.400662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.400662 (E_RNA) where: Base-Base interactions energy: -81.564 where: short stacking energy: -64.792 Base-Backbone interact. energy: -0.635 local terms energy: -119.201551 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: 3.961 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: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -725.860759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.860759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.860759 (E_RNA) where: Base-Base interactions energy: -483.083 where: short stacking energy: -214.604 Base-Backbone interact. energy: 0.508 local terms energy: -243.286282 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -55.830 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -58.939 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: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -682.237849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.237849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.237849 (E_RNA) where: Base-Base interactions energy: -479.503 where: short stacking energy: -190.021 Base-Backbone interact. energy: -1.353 local terms energy: -201.381849 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -50.492 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -42.424 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: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -663.390037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.390037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.390037 (E_RNA) where: Base-Base interactions energy: -457.958 where: short stacking energy: -200.339 Base-Backbone interact. energy: -0.335 local terms energy: -205.097371 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -29.906 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: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -586.932395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.932395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.932395 (E_RNA) where: Base-Base interactions energy: -356.127 where: short stacking energy: -193.084 Base-Backbone interact. energy: -0.629 local terms energy: -230.176397 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -55.280 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: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -455.548085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.548085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.548085 (E_RNA) where: Base-Base interactions energy: -268.260 where: short stacking energy: -147.864 Base-Backbone interact. energy: -0.795 local terms energy: -186.493041 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -393.325910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.325910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.325910 (E_RNA) where: Base-Base interactions energy: -199.203 where: short stacking energy: -128.003 Base-Backbone interact. energy: 0.035 local terms energy: -194.158091 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -359.255863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.255863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.255863 (E_RNA) where: Base-Base interactions energy: -208.430 where: short stacking energy: -113.624 Base-Backbone interact. energy: -1.135 local terms energy: -149.690253 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -14.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -229.389955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.389955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.389955 (E_RNA) where: Base-Base interactions energy: -94.971 where: short stacking energy: -74.023 Base-Backbone interact. energy: 2.212 local terms energy: -136.631189 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -3.329 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: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -207.943205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.943205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.943205 (E_RNA) where: Base-Base interactions energy: -80.444 where: short stacking energy: -60.238 Base-Backbone interact. energy: -1.090 local terms energy: -126.409236 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: 0.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -203.299971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.299971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.299971 (E_RNA) where: Base-Base interactions energy: -70.473 where: short stacking energy: -60.164 Base-Backbone interact. energy: -1.185 local terms energy: -131.642326 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: 5.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -720.615431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.615431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.615431 (E_RNA) where: Base-Base interactions energy: -482.060 where: short stacking energy: -215.559 Base-Backbone interact. energy: -1.780 local terms energy: -236.775179 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -65.826 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: 28 Temperature: 0.950000 Total energy: -674.174788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.174788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.174788 (E_RNA) where: Base-Base interactions energy: -468.795 where: short stacking energy: -182.845 Base-Backbone interact. energy: -0.974 local terms energy: -204.405835 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -676.761503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.761503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.761503 (E_RNA) where: Base-Base interactions energy: -466.955 where: short stacking energy: -202.309 Base-Backbone interact. energy: -0.116 local terms energy: -209.691298 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -61.184 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: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -582.723947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.723947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.723947 (E_RNA) where: Base-Base interactions energy: -361.373 where: short stacking energy: -193.535 Base-Backbone interact. energy: -2.295 local terms energy: -219.056067 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -56.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -461.361596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.361596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.361596 (E_RNA) where: Base-Base interactions energy: -258.872 where: short stacking energy: -138.259 Base-Backbone interact. energy: -0.911 local terms energy: -201.579063 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -392.465182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.465182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.465182 (E_RNA) where: Base-Base interactions energy: -221.397 where: short stacking energy: -138.626 Base-Backbone interact. energy: -0.720 local terms energy: -170.347693 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -25.717 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: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -407.993967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.993967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.993967 (E_RNA) where: Base-Base interactions energy: -238.203 where: short stacking energy: -122.069 Base-Backbone interact. energy: 0.788 local terms energy: -170.578565 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -209.668623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.668623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.668623 (E_RNA) where: Base-Base interactions energy: -72.142 where: short stacking energy: -64.134 Base-Backbone interact. energy: 0.900 local terms energy: -138.427299 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: 0.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -219.862289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.862289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.862289 (E_RNA) where: Base-Base interactions energy: -83.238 where: short stacking energy: -53.916 Base-Backbone interact. energy: 1.909 local terms energy: -138.533724 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: 0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -185.440036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.440036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.440036 (E_RNA) where: Base-Base interactions energy: -80.579 where: short stacking energy: -55.035 Base-Backbone interact. energy: 0.658 local terms energy: -105.518471 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: 15.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -709.050038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.050038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.050038 (E_RNA) where: Base-Base interactions energy: -477.355 where: short stacking energy: -198.686 Base-Backbone interact. energy: -1.614 local terms energy: -230.080946 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -55.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -721.716907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.716907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.716907 (E_RNA) where: Base-Base interactions energy: -474.606 where: short stacking energy: -236.804 Base-Backbone interact. energy: -1.865 local terms energy: -245.246524 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -73.545 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: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -629.663555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.663555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.663555 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -172.781 Base-Backbone interact. energy: 0.072 local terms energy: -202.554289 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -40.821 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: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -535.212612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.212612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.212612 (E_RNA) where: Base-Base interactions energy: -331.925 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.607 local terms energy: -202.680373 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -46.485 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: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -447.240756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.240756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.240756 (E_RNA) where: Base-Base interactions energy: -246.844 where: short stacking energy: -155.141 Base-Backbone interact. energy: 0.233 local terms energy: -200.630211 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -38.925 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: 29 Temperature: 1.150000 Total energy: -442.573866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.573866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.573866 (E_RNA) where: Base-Base interactions energy: -279.428 where: short stacking energy: -143.849 Base-Backbone interact. energy: -0.983 local terms energy: -162.163056 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -357.407037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.407037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.407037 (E_RNA) where: Base-Base interactions energy: -191.609 where: short stacking energy: -124.382 Base-Backbone interact. energy: -1.825 local terms energy: -163.972978 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -243.023407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.023407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.023407 (E_RNA) where: Base-Base interactions energy: -91.438 where: short stacking energy: -85.968 Base-Backbone interact. energy: -0.456 local terms energy: -151.129146 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -219.671584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.671584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.671584 (E_RNA) where: Base-Base interactions energy: -103.321 where: short stacking energy: -86.965 Base-Backbone interact. energy: -1.464 local terms energy: -114.886907 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: 4.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -195.214860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.214860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.214860 (E_RNA) where: Base-Base interactions energy: -70.795 where: short stacking energy: -63.617 Base-Backbone interact. energy: -1.541 local terms energy: -122.878558 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -8.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -731.542996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.542996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.542996 (E_RNA) where: Base-Base interactions energy: -483.024 where: short stacking energy: -205.651 Base-Backbone interact. energy: -0.983 local terms energy: -247.535430 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -61.676 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: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -746.579176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.579176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.579176 (E_RNA) where: Base-Base interactions energy: -514.964 where: short stacking energy: -220.745 Base-Backbone interact. energy: -1.461 local terms energy: -230.154337 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -61.714 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: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -621.260921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.260921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.260921 (E_RNA) where: Base-Base interactions energy: -411.529 where: short stacking energy: -173.673 Base-Backbone interact. energy: -2.093 local terms energy: -207.639230 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -573.072946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.072946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.072946 (E_RNA) where: Base-Base interactions energy: -348.315 where: short stacking energy: -186.043 Base-Backbone interact. energy: -0.499 local terms energy: -224.259086 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -60.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -462.009677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.009677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.009677 (E_RNA) where: Base-Base interactions energy: -274.122 where: short stacking energy: -151.057 Base-Backbone interact. energy: -1.785 local terms energy: -186.102381 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -410.472058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.472058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.472058 (E_RNA) where: Base-Base interactions energy: -226.221 where: short stacking energy: -131.329 Base-Backbone interact. energy: -0.390 local terms energy: -183.861326 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -363.993643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.993643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.993643 (E_RNA) where: Base-Base interactions energy: -195.950 where: short stacking energy: -121.632 Base-Backbone interact. energy: -1.810 local terms energy: -166.233918 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -227.463352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.463352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.463352 (E_RNA) where: Base-Base interactions energy: -78.741 where: short stacking energy: -55.461 Base-Backbone interact. energy: -2.671 local terms energy: -146.051368 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: 6.753 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: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -234.040356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.040356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.040356 (E_RNA) where: Base-Base interactions energy: -87.437 where: short stacking energy: -71.660 Base-Backbone interact. energy: -1.006 local terms energy: -145.597690 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: 0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -190.318215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.318215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.318215 (E_RNA) where: Base-Base interactions energy: -62.645 where: short stacking energy: -50.089 Base-Backbone interact. energy: -0.965 local terms energy: -126.708208 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: 13.846 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: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -721.702120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.702120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.702120 (E_RNA) where: Base-Base interactions energy: -502.836 where: short stacking energy: -213.540 Base-Backbone interact. energy: -1.785 local terms energy: -217.080869 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -60.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -739.947979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.947979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.947979 (E_RNA) where: Base-Base interactions energy: -502.248 where: short stacking energy: -219.195 Base-Backbone interact. energy: -0.458 local terms energy: -237.241790 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -67.160 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: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -606.681868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.681868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.681868 (E_RNA) where: Base-Base interactions energy: -405.433 where: short stacking energy: -168.855 Base-Backbone interact. energy: -1.792 local terms energy: -199.456391 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -43.131 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: 31 Temperature: 1.050000 Total energy: -582.484785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.484785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.484785 (E_RNA) where: Base-Base interactions energy: -377.583 where: short stacking energy: -186.734 Base-Backbone interact. energy: -0.657 local terms energy: -204.243922 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -52.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -467.581872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.581872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.581872 (E_RNA) where: Base-Base interactions energy: -279.461 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.550 local terms energy: -187.571138 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -20.967 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: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -383.885411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.885411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.885411 (E_RNA) where: Base-Base interactions energy: -199.316 where: short stacking energy: -116.957 Base-Backbone interact. energy: 5.236 local terms energy: -189.805537 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -27.542 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: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -295.429206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.429206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.429206 (E_RNA) where: Base-Base interactions energy: -130.172 where: short stacking energy: -81.923 Base-Backbone interact. energy: -1.222 local terms energy: -164.035598 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -10.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -230.425144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.425144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.425144 (E_RNA) where: Base-Base interactions energy: -87.484 where: short stacking energy: -71.248 Base-Backbone interact. energy: -0.723 local terms energy: -142.217797 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -5.109 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: 31 Temperature: 1.300000 Total energy: -221.092830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.092830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.092830 (E_RNA) where: Base-Base interactions energy: -85.908 where: short stacking energy: -70.486 Base-Backbone interact. energy: 0.772 local terms energy: -135.957189 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -6.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -206.285227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.285227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.285227 (E_RNA) where: Base-Base interactions energy: -61.324 where: short stacking energy: -57.864 Base-Backbone interact. energy: -0.639 local terms energy: -144.321786 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -762.798607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.798607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.798607 (E_RNA) where: Base-Base interactions energy: -520.520 where: short stacking energy: -228.864 Base-Backbone interact. energy: -0.324 local terms energy: -241.953836 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -71.188 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: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -714.552745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.552745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.552745 (E_RNA) where: Base-Base interactions energy: -492.973 where: short stacking energy: -217.129 Base-Backbone interact. energy: -1.500 local terms energy: -220.079476 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -65.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -604.758313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.758313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.758313 (E_RNA) where: Base-Base interactions energy: -392.155 where: short stacking energy: -177.164 Base-Backbone interact. energy: -1.681 local terms energy: -210.922582 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -46.007 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: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -615.257189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.257189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.257189 (E_RNA) where: Base-Base interactions energy: -405.757 where: short stacking energy: -198.597 Base-Backbone interact. energy: -0.503 local terms energy: -208.996843 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -56.488 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: 32 Temperature: 1.100000 Total energy: -478.264882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.264882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.264882 (E_RNA) where: Base-Base interactions energy: -286.789 where: short stacking energy: -160.232 Base-Backbone interact. energy: -1.072 local terms energy: -190.403729 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -427.632704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.632704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.632704 (E_RNA) where: Base-Base interactions energy: -249.200 where: short stacking energy: -136.106 Base-Backbone interact. energy: 0.678 local terms energy: -179.109866 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -234.269385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.269385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.269385 (E_RNA) where: Base-Base interactions energy: -83.542 where: short stacking energy: -78.154 Base-Backbone interact. energy: -0.406 local terms energy: -150.320989 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -277.583631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.583631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.583631 (E_RNA) where: Base-Base interactions energy: -128.222 where: short stacking energy: -74.780 Base-Backbone interact. energy: -0.236 local terms energy: -149.126348 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -7.938 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: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -211.225721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.225721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.225721 (E_RNA) where: Base-Base interactions energy: -87.316 where: short stacking energy: -58.421 Base-Backbone interact. energy: -1.902 local terms energy: -122.007659 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: 10.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -222.544178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.544178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.544178 (E_RNA) where: Base-Base interactions energy: -96.353 where: short stacking energy: -69.794 Base-Backbone interact. energy: -1.351 local terms energy: -124.840440 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -10.250 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: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -757.867706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.867706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.867706 (E_RNA) where: Base-Base interactions energy: -517.842 where: short stacking energy: -216.234 Base-Backbone interact. energy: -1.816 local terms energy: -238.209339 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -72.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -701.405099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.405099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.405099 (E_RNA) where: Base-Base interactions energy: -472.143 where: short stacking energy: -196.719 Base-Backbone interact. energy: -3.823 local terms energy: -225.438308 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -56.181 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: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -592.024196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.024196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.024196 (E_RNA) where: Base-Base interactions energy: -401.766 where: short stacking energy: -171.193 Base-Backbone interact. energy: 0.080 local terms energy: -190.338624 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -614.748177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.748177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.748177 (E_RNA) where: Base-Base interactions energy: -390.798 where: short stacking energy: -192.965 Base-Backbone interact. energy: -0.812 local terms energy: -223.138204 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -62.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -488.670524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.670524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.670524 (E_RNA) where: Base-Base interactions energy: -285.629 where: short stacking energy: -147.690 Base-Backbone interact. energy: -0.516 local terms energy: -202.526097 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -445.218681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.218681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.218681 (E_RNA) where: Base-Base interactions energy: -265.439 where: short stacking energy: -148.463 Base-Backbone interact. energy: -0.180 local terms energy: -179.599329 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -32.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -243.308825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.308825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.308825 (E_RNA) where: Base-Base interactions energy: -92.764 where: short stacking energy: -76.556 Base-Backbone interact. energy: -1.107 local terms energy: -149.438081 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -4.041 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: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -228.577663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.577663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.577663 (E_RNA) where: Base-Base interactions energy: -88.134 where: short stacking energy: -57.947 Base-Backbone interact. energy: 2.653 local terms energy: -143.096177 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -7.133 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: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -269.167358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.167358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.167358 (E_RNA) where: Base-Base interactions energy: -111.032 where: short stacking energy: -68.118 Base-Backbone interact. energy: -1.882 local terms energy: -156.253460 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -10.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -197.216700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.216700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.216700 (E_RNA) where: Base-Base interactions energy: -67.040 where: short stacking energy: -47.719 Base-Backbone interact. energy: 1.272 local terms energy: -131.449119 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: 7.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -778.220079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.220079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.220079 (E_RNA) where: Base-Base interactions energy: -529.890 where: short stacking energy: -228.637 Base-Backbone interact. energy: -1.029 local terms energy: -247.301824 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -49.947 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -73.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -704.164787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.164787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.164787 (E_RNA) where: Base-Base interactions energy: -482.937 where: short stacking energy: -193.367 Base-Backbone interact. energy: 0.416 local terms energy: -221.644498 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -60.441 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: 34 Temperature: 1.000000 Total energy: -605.092238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.092238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.092238 (E_RNA) where: Base-Base interactions energy: -374.979 where: short stacking energy: -187.482 Base-Backbone interact. energy: -1.029 local terms energy: -229.084296 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -58.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -598.397118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.397118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.397118 (E_RNA) where: Base-Base interactions energy: -394.814 where: short stacking energy: -176.724 Base-Backbone interact. energy: -0.302 local terms energy: -203.281577 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -498.658794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.658794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.658794 (E_RNA) where: Base-Base interactions energy: -309.772 where: short stacking energy: -147.427 Base-Backbone interact. energy: -1.945 local terms energy: -186.941370 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -50.860 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -387.747128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.747128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.747128 (E_RNA) where: Base-Base interactions energy: -220.261 where: short stacking energy: -129.496 Base-Backbone interact. energy: 1.158 local terms energy: -168.643777 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -24.216 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: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -253.023866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.023866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.023866 (E_RNA) where: Base-Base interactions energy: -101.345 where: short stacking energy: -69.798 Base-Backbone interact. energy: -0.944 local terms energy: -150.735263 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -232.209905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.209905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.209905 (E_RNA) where: Base-Base interactions energy: -84.079 where: short stacking energy: -57.795 Base-Backbone interact. energy: 0.518 local terms energy: -148.649027 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -211.903300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.903300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.903300 (E_RNA) where: Base-Base interactions energy: -83.522 where: short stacking energy: -75.410 Base-Backbone interact. energy: -1.655 local terms energy: -126.726401 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: 7.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -204.748579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.748579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.748579 (E_RNA) where: Base-Base interactions energy: -85.482 where: short stacking energy: -68.954 Base-Backbone interact. energy: -2.220 local terms energy: -117.046815 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -0.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -771.620490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.620490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.620490 (E_RNA) where: Base-Base interactions energy: -529.232 where: short stacking energy: -223.121 Base-Backbone interact. energy: -0.376 local terms energy: -242.012720 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -33.225 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: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -704.039170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.039170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.039170 (E_RNA) where: Base-Base interactions energy: -485.396 where: short stacking energy: -192.558 Base-Backbone interact. energy: -1.769 local terms energy: -216.874568 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -583.416394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.416394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.416394 (E_RNA) where: Base-Base interactions energy: -373.324 where: short stacking energy: -192.512 Base-Backbone interact. energy: -1.075 local terms energy: -209.017044 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -56.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -598.766046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.766046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.766046 (E_RNA) where: Base-Base interactions energy: -394.325 where: short stacking energy: -164.551 Base-Backbone interact. energy: -1.331 local terms energy: -203.109634 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -44.143 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: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -512.486118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.486118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.486118 (E_RNA) where: Base-Base interactions energy: -304.190 where: short stacking energy: -147.947 Base-Backbone interact. energy: 0.289 local terms energy: -208.585169 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -457.307730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.307730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.307730 (E_RNA) where: Base-Base interactions energy: -287.522 where: short stacking energy: -129.716 Base-Backbone interact. energy: -0.615 local terms energy: -169.170472 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -31.623 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: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -259.145262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.145262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.145262 (E_RNA) where: Base-Base interactions energy: -121.723 where: short stacking energy: -89.428 Base-Backbone interact. energy: -1.932 local terms energy: -135.490092 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -241.388382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.388382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.388382 (E_RNA) where: Base-Base interactions energy: -90.001 where: short stacking energy: -79.950 Base-Backbone interact. energy: -0.928 local terms energy: -150.460132 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -9.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -225.853661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.853661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.853661 (E_RNA) where: Base-Base interactions energy: -79.559 where: short stacking energy: -74.561 Base-Backbone interact. energy: -0.644 local terms energy: -145.650528 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -9.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -192.126841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.126841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.126841 (E_RNA) where: Base-Base interactions energy: -66.729 where: short stacking energy: -54.300 Base-Backbone interact. energy: -0.373 local terms energy: -125.024684 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: 1.462 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: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -753.500325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.500325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.500325 (E_RNA) where: Base-Base interactions energy: -523.358 where: short stacking energy: -225.213 Base-Backbone interact. energy: -2.096 local terms energy: -228.046349 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -31.997 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: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -716.785939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.785939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.785939 (E_RNA) where: Base-Base interactions energy: -495.993 where: short stacking energy: -205.173 Base-Backbone interact. energy: 0.527 local terms energy: -221.320018 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -58.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -611.751577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.751577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.751577 (E_RNA) where: Base-Base interactions energy: -393.150 where: short stacking energy: -196.090 Base-Backbone interact. energy: 0.052 local terms energy: -218.653301 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -60.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -568.165119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.165119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.165119 (E_RNA) where: Base-Base interactions energy: -367.266 where: short stacking energy: -159.664 Base-Backbone interact. energy: -1.023 local terms energy: -199.876381 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -520.319655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.319655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.319655 (E_RNA) where: Base-Base interactions energy: -341.342 where: short stacking energy: -172.152 Base-Backbone interact. energy: 1.142 local terms energy: -180.119287 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -47.778 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: 36 Temperature: 1.150000 Total energy: -421.342729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.342729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.342729 (E_RNA) where: Base-Base interactions energy: -244.416 where: short stacking energy: -135.805 Base-Backbone interact. energy: 4.841 local terms energy: -181.768027 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -28.277 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: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -232.708003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.708003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.708003 (E_RNA) where: Base-Base interactions energy: -86.573 where: short stacking energy: -72.166 Base-Backbone interact. energy: 0.066 local terms energy: -146.200955 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: 0.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -229.557909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.557909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.557909 (E_RNA) where: Base-Base interactions energy: -85.110 where: short stacking energy: -83.487 Base-Backbone interact. energy: -0.787 local terms energy: -143.661047 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -199.394223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.394223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.394223 (E_RNA) where: Base-Base interactions energy: -54.292 where: short stacking energy: -52.999 Base-Backbone interact. energy: -1.044 local terms energy: -144.058017 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -27.602 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: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -188.370262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.370262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.370262 (E_RNA) where: Base-Base interactions energy: -61.830 where: short stacking energy: -58.084 Base-Backbone interact. energy: -2.463 local terms energy: -124.077885 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: 4.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -762.668738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.668738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.668738 (E_RNA) where: Base-Base interactions energy: -510.465 where: short stacking energy: -227.871 Base-Backbone interact. energy: -0.105 local terms energy: -252.098564 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -73.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -711.195186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.195186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.195186 (E_RNA) where: Base-Base interactions energy: -494.057 where: short stacking energy: -205.569 Base-Backbone interact. energy: -1.734 local terms energy: -215.403413 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -57.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -595.566923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.566923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.566923 (E_RNA) where: Base-Base interactions energy: -380.528 where: short stacking energy: -178.849 Base-Backbone interact. energy: -1.022 local terms energy: -214.017080 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -589.085758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.085758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.085758 (E_RNA) where: Base-Base interactions energy: -387.787 where: short stacking energy: -167.585 Base-Backbone interact. energy: -1.991 local terms energy: -199.308411 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -515.395466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.395466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.395466 (E_RNA) where: Base-Base interactions energy: -306.859 where: short stacking energy: -161.542 Base-Backbone interact. energy: 0.021 local terms energy: -208.557942 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -406.776054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.776054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.776054 (E_RNA) where: Base-Base interactions energy: -211.686 where: short stacking energy: -127.268 Base-Backbone interact. energy: -1.307 local terms energy: -193.782347 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -37.358 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: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -253.111801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.111801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.111801 (E_RNA) where: Base-Base interactions energy: -109.322 where: short stacking energy: -85.583 Base-Backbone interact. energy: -0.171 local terms energy: -143.618164 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -233.324858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.324858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.324858 (E_RNA) where: Base-Base interactions energy: -85.154 where: short stacking energy: -68.196 Base-Backbone interact. energy: 0.161 local terms energy: -148.332170 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -9.395 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: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -250.885197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.885197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.885197 (E_RNA) where: Base-Base interactions energy: -112.522 where: short stacking energy: -68.428 Base-Backbone interact. energy: 0.218 local terms energy: -138.580550 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: 0.020 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: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -191.994117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.994117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.994117 (E_RNA) where: Base-Base interactions energy: -60.328 where: short stacking energy: -52.564 Base-Backbone interact. energy: 0.459 local terms energy: -132.124344 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: 9.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -714.456277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.456277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.456277 (E_RNA) where: Base-Base interactions energy: -484.279 where: short stacking energy: -191.160 Base-Backbone interact. energy: -0.860 local terms energy: -229.317627 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -56.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -734.046124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.046124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.046124 (E_RNA) where: Base-Base interactions energy: -506.358 where: short stacking energy: -227.218 Base-Backbone interact. energy: -0.387 local terms energy: -227.302095 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -68.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -617.284725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.284725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.284725 (E_RNA) where: Base-Base interactions energy: -440.426 where: short stacking energy: -169.639 Base-Backbone interact. energy: 0.447 local terms energy: -177.304915 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -603.553392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.553392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.553392 (E_RNA) where: Base-Base interactions energy: -393.028 where: short stacking energy: -186.837 Base-Backbone interact. energy: -0.974 local terms energy: -209.551295 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -53.221 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: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -502.161161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.161161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.161161 (E_RNA) where: Base-Base interactions energy: -311.013 where: short stacking energy: -154.817 Base-Backbone interact. energy: -1.564 local terms energy: -189.584034 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -25.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -409.893635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.893635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.893635 (E_RNA) where: Base-Base interactions energy: -232.886 where: short stacking energy: -118.347 Base-Backbone interact. energy: -0.165 local terms energy: -176.842493 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -21.456 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: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -248.597115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.597115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.597115 (E_RNA) where: Base-Base interactions energy: -89.340 where: short stacking energy: -73.049 Base-Backbone interact. energy: -0.548 local terms energy: -158.709210 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -7.144 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: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -223.694321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.694321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.694321 (E_RNA) where: Base-Base interactions energy: -82.773 where: short stacking energy: -68.306 Base-Backbone interact. energy: -0.097 local terms energy: -140.823874 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -2.669 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: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -234.014787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.014787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.014787 (E_RNA) where: Base-Base interactions energy: -80.034 where: short stacking energy: -68.566 Base-Backbone interact. energy: 0.163 local terms energy: -154.143650 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -8.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -234.547281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.547281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.547281 (E_RNA) where: Base-Base interactions energy: -83.031 where: short stacking energy: -74.358 Base-Backbone interact. energy: 1.909 local terms energy: -153.425231 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -7.405 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: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -721.323827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.323827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.323827 (E_RNA) where: Base-Base interactions energy: -510.612 where: short stacking energy: -191.726 Base-Backbone interact. energy: -1.337 local terms energy: -209.374995 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -49.049 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: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -739.134941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.134941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.134941 (E_RNA) where: Base-Base interactions energy: -501.271 where: short stacking energy: -228.048 Base-Backbone interact. energy: 0.086 local terms energy: -237.950398 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -75.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -617.815051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.815051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.815051 (E_RNA) where: Base-Base interactions energy: -418.378 where: short stacking energy: -168.667 Base-Backbone interact. energy: -2.473 local terms energy: -196.963741 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -35.918 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: 39 Temperature: 1.050000 Total energy: -597.886837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.886837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.886837 (E_RNA) where: Base-Base interactions energy: -376.570 where: short stacking energy: -189.247 Base-Backbone interact. energy: 1.312 local terms energy: -222.628700 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -58.659 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: 39 Temperature: 1.100000 Total energy: -487.872851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.872851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.872851 (E_RNA) where: Base-Base interactions energy: -312.020 where: short stacking energy: -134.494 Base-Backbone interact. energy: -0.960 local terms energy: -174.893463 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -413.822183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.822183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.822183 (E_RNA) where: Base-Base interactions energy: -221.611 where: short stacking energy: -127.897 Base-Backbone interact. energy: -0.578 local terms energy: -191.633330 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -39.797 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: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -274.077071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.077071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.077071 (E_RNA) where: Base-Base interactions energy: -109.696 where: short stacking energy: -73.277 Base-Backbone interact. energy: -1.954 local terms energy: -162.426442 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -15.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -231.902220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.902220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.902220 (E_RNA) where: Base-Base interactions energy: -89.961 where: short stacking energy: -77.196 Base-Backbone interact. energy: -0.303 local terms energy: -141.638240 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -208.196475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.196475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.196475 (E_RNA) where: Base-Base interactions energy: -66.415 where: short stacking energy: -48.544 Base-Backbone interact. energy: -2.131 local terms energy: -139.650635 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: 2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -214.248949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.248949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.248949 (E_RNA) where: Base-Base interactions energy: -84.531 where: short stacking energy: -56.771 Base-Backbone interact. energy: 0.913 local terms energy: -130.630420 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: 4.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -755.261019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.261019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.261019 (E_RNA) where: Base-Base interactions energy: -509.940 where: short stacking energy: -220.074 Base-Backbone interact. energy: -0.967 local terms energy: -244.354248 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -32.242 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: 40 Temperature: 0.950000 Total energy: -702.112296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.112296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.112296 (E_RNA) where: Base-Base interactions energy: -470.836 where: short stacking energy: -188.128 Base-Backbone interact. energy: -0.829 local terms energy: -230.447640 where: bonds (distance) C4'-P energy: -53.642 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -55.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -610.205409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.205409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.205409 (E_RNA) where: Base-Base interactions energy: -384.523 where: short stacking energy: -186.962 Base-Backbone interact. energy: -1.235 local terms energy: -224.447579 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -558.463447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.463447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.463447 (E_RNA) where: Base-Base interactions energy: -383.430 where: short stacking energy: -154.645 Base-Backbone interact. energy: -1.591 local terms energy: -173.442690 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -515.374351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.374351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.374351 (E_RNA) where: Base-Base interactions energy: -321.085 where: short stacking energy: -154.984 Base-Backbone interact. energy: -2.083 local terms energy: -192.206684 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -406.258577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.258577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.258577 (E_RNA) where: Base-Base interactions energy: -220.343 where: short stacking energy: -133.200 Base-Backbone interact. energy: -0.574 local terms energy: -185.341588 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -30.040 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: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -242.237583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.237583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.237583 (E_RNA) where: Base-Base interactions energy: -95.999 where: short stacking energy: -84.088 Base-Backbone interact. energy: -1.414 local terms energy: -144.823715 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -4.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -243.565948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.565948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.565948 (E_RNA) where: Base-Base interactions energy: -106.794 where: short stacking energy: -81.824 Base-Backbone interact. energy: -1.014 local terms energy: -135.757917 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -206.691453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.691453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.691453 (E_RNA) where: Base-Base interactions energy: -80.426 where: short stacking energy: -71.127 Base-Backbone interact. energy: 0.285 local terms energy: -126.550277 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -2.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -186.426512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.426512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.426512 (E_RNA) where: Base-Base interactions energy: -69.184 where: short stacking energy: -64.714 Base-Backbone interact. energy: -0.256 local terms energy: -116.986982 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: 8.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -751.419610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.419610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.419610 (E_RNA) where: Base-Base interactions energy: -496.835 where: short stacking energy: -220.150 Base-Backbone interact. energy: -1.007 local terms energy: -253.577006 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -54.894 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -66.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -706.953755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.953755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.953755 (E_RNA) where: Base-Base interactions energy: -490.548 where: short stacking energy: -188.268 Base-Backbone interact. energy: -0.055 local terms energy: -216.350580 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -636.414036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.414036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.414036 (E_RNA) where: Base-Base interactions energy: -405.528 where: short stacking energy: -193.200 Base-Backbone interact. energy: -0.842 local terms energy: -230.043870 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -55.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -581.762439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.762439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.762439 (E_RNA) where: Base-Base interactions energy: -399.416 where: short stacking energy: -161.568 Base-Backbone interact. energy: -2.580 local terms energy: -179.766368 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -498.389287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.389287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.389287 (E_RNA) where: Base-Base interactions energy: -318.532 where: short stacking energy: -142.866 Base-Backbone interact. energy: 0.102 local terms energy: -179.958871 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -32.925 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: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -401.455970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.455970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.455970 (E_RNA) where: Base-Base interactions energy: -207.309 where: short stacking energy: -130.591 Base-Backbone interact. energy: -1.293 local terms energy: -192.853490 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -31.678 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: 41 Temperature: 1.200000 Total energy: -274.393846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.393846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.393846 (E_RNA) where: Base-Base interactions energy: -135.548 where: short stacking energy: -71.257 Base-Backbone interact. energy: -0.746 local terms energy: -138.099413 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: 4.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -218.587255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.587255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.587255 (E_RNA) where: Base-Base interactions energy: -65.640 where: short stacking energy: -60.903 Base-Backbone interact. energy: -2.027 local terms energy: -150.919395 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -9.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -213.950042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.950042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.950042 (E_RNA) where: Base-Base interactions energy: -86.624 where: short stacking energy: -65.485 Base-Backbone interact. energy: -0.774 local terms energy: -126.551905 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -6.416 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: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -216.581671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.581671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.581671 (E_RNA) where: Base-Base interactions energy: -69.359 where: short stacking energy: -69.317 Base-Backbone interact. energy: 0.218 local terms energy: -147.441139 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -11.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -753.056040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.056040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.056040 (E_RNA) where: Base-Base interactions energy: -502.654 where: short stacking energy: -236.963 Base-Backbone interact. energy: 1.909 local terms energy: -252.310707 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -66.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -716.564579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.564579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.564579 (E_RNA) where: Base-Base interactions energy: -490.844 where: short stacking energy: -196.803 Base-Backbone interact. energy: -1.919 local terms energy: -223.801810 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -53.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -617.323001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.323001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.323001 (E_RNA) where: Base-Base interactions energy: -433.982 where: short stacking energy: -186.055 Base-Backbone interact. energy: 2.001 local terms energy: -185.341833 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -612.199780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.199780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.199780 (E_RNA) where: Base-Base interactions energy: -393.680 where: short stacking energy: -201.725 Base-Backbone interact. energy: -0.068 local terms energy: -218.451964 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -58.967 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: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -514.479031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.479031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.479031 (E_RNA) where: Base-Base interactions energy: -328.474 where: short stacking energy: -161.720 Base-Backbone interact. energy: -1.291 local terms energy: -184.713852 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -389.388073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.388073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.388073 (E_RNA) where: Base-Base interactions energy: -204.754 where: short stacking energy: -120.172 Base-Backbone interact. energy: 4.674 local terms energy: -189.308400 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -29.996 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: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -242.012481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.012481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.012481 (E_RNA) where: Base-Base interactions energy: -97.717 where: short stacking energy: -69.069 Base-Backbone interact. energy: 1.558 local terms energy: -145.853617 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -0.279 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: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -229.360195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.360195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.360195 (E_RNA) where: Base-Base interactions energy: -99.352 where: short stacking energy: -63.308 Base-Backbone interact. energy: 0.503 local terms energy: -130.510519 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: 11.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -217.372415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.372415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.372415 (E_RNA) where: Base-Base interactions energy: -86.826 where: short stacking energy: -76.505 Base-Backbone interact. energy: -1.115 local terms energy: -129.431601 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -3.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -195.452535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.452535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.452535 (E_RNA) where: Base-Base interactions energy: -71.003 where: short stacking energy: -56.034 Base-Backbone interact. energy: -0.524 local terms energy: -123.926027 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: 3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -733.556400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.556400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.556400 (E_RNA) where: Base-Base interactions energy: -496.730 where: short stacking energy: -217.844 Base-Backbone interact. energy: -1.507 local terms energy: -235.319405 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -63.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -716.836680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.836680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.836680 (E_RNA) where: Base-Base interactions energy: -500.187 where: short stacking energy: -197.894 Base-Backbone interact. energy: -1.504 local terms energy: -215.145840 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -55.803 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: 43 Temperature: 1.000000 Total energy: -615.390169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.390169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.390169 (E_RNA) where: Base-Base interactions energy: -409.232 where: short stacking energy: -162.056 Base-Backbone interact. energy: -0.810 local terms energy: -205.348147 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -35.467 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: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -607.262503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.262503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.262503 (E_RNA) where: Base-Base interactions energy: -384.864 where: short stacking energy: -190.175 Base-Backbone interact. energy: -0.227 local terms energy: -222.171715 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -61.116 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: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -525.089198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.089198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.089198 (E_RNA) where: Base-Base interactions energy: -340.533 where: short stacking energy: -173.672 Base-Backbone interact. energy: 1.296 local terms energy: -185.851640 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -404.644172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.644172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.644172 (E_RNA) where: Base-Base interactions energy: -223.415 where: short stacking energy: -131.063 Base-Backbone interact. energy: -0.546 local terms energy: -180.683237 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -258.991786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.991786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.991786 (E_RNA) where: Base-Base interactions energy: -105.187 where: short stacking energy: -79.607 Base-Backbone interact. energy: 0.917 local terms energy: -154.721358 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -5.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -302.065111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.065111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.065111 (E_RNA) where: Base-Base interactions energy: -142.145 where: short stacking energy: -95.923 Base-Backbone interact. energy: -0.908 local terms energy: -159.011639 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -18.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -205.719574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.719574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.719574 (E_RNA) where: Base-Base interactions energy: -68.008 where: short stacking energy: -46.784 Base-Backbone interact. energy: -0.868 local terms energy: -136.843614 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: 5.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -199.659672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.659672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.659672 (E_RNA) where: Base-Base interactions energy: -76.607 where: short stacking energy: -74.364 Base-Backbone interact. energy: -0.524 local terms energy: -122.529218 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: 8.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -737.060987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.060987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.060987 (E_RNA) where: Base-Base interactions energy: -496.292 where: short stacking energy: -208.058 Base-Backbone interact. energy: -1.952 local terms energy: -238.817002 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -29.465 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: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -731.145918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.145918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.145918 (E_RNA) where: Base-Base interactions energy: -496.890 where: short stacking energy: -218.423 Base-Backbone interact. energy: -1.029 local terms energy: -233.227235 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -61.276 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: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -621.452992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.452992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.452992 (E_RNA) where: Base-Base interactions energy: -376.061 where: short stacking energy: -189.489 Base-Backbone interact. energy: -0.129 local terms energy: -245.263312 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -56.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -595.307721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.307721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.307721 (E_RNA) where: Base-Base interactions energy: -392.690 where: short stacking energy: -172.250 Base-Backbone interact. energy: -1.457 local terms energy: -201.160813 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -37.620 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: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -532.614880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.614880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.614880 (E_RNA) where: Base-Base interactions energy: -328.264 where: short stacking energy: -155.876 Base-Backbone interact. energy: -1.335 local terms energy: -203.016439 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -43.025 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: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -414.329149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.329149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.329149 (E_RNA) where: Base-Base interactions energy: -231.157 where: short stacking energy: -124.426 Base-Backbone interact. energy: -1.237 local terms energy: -181.934714 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -29.329 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: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -318.218378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.218378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.218378 (E_RNA) where: Base-Base interactions energy: -177.803 where: short stacking energy: -108.392 Base-Backbone interact. energy: 1.958 local terms energy: -142.373139 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -14.864 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: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -241.210974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.210974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.210974 (E_RNA) where: Base-Base interactions energy: -108.029 where: short stacking energy: -81.386 Base-Backbone interact. energy: -0.362 local terms energy: -132.820534 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -2.429 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: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -207.628829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.628829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.628829 (E_RNA) where: Base-Base interactions energy: -77.903 where: short stacking energy: -69.330 Base-Backbone interact. energy: 2.946 local terms energy: -132.671571 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: 7.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -202.694801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.694801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.694801 (E_RNA) where: Base-Base interactions energy: -70.533 where: short stacking energy: -64.952 Base-Backbone interact. energy: 1.515 local terms energy: -133.676472 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -3.105 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: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -734.860356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.860356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.860356 (E_RNA) where: Base-Base interactions energy: -509.985 where: short stacking energy: -216.798 Base-Backbone interact. energy: -2.356 local terms energy: -222.519434 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -55.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -742.118651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.118651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.118651 (E_RNA) where: Base-Base interactions energy: -514.694 where: short stacking energy: -233.152 Base-Backbone interact. energy: -0.372 local terms energy: -227.052948 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -69.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -645.244594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.244594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.244594 (E_RNA) where: Base-Base interactions energy: -411.435 where: short stacking energy: -189.336 Base-Backbone interact. energy: -1.146 local terms energy: -232.663078 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -38.198 tors. eta vs tors. theta energy: -59.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -528.127113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.127113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.127113 (E_RNA) where: Base-Base interactions energy: -336.251 where: short stacking energy: -162.629 Base-Backbone interact. energy: 0.692 local terms energy: -192.568440 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -561.780053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.780053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.780053 (E_RNA) where: Base-Base interactions energy: -359.776 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.978 local terms energy: -201.025893 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -450.387644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.387644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.387644 (E_RNA) where: Base-Base interactions energy: -253.994 where: short stacking energy: -151.855 Base-Backbone interact. energy: 1.939 local terms energy: -198.332577 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -319.158821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.158821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.158821 (E_RNA) where: Base-Base interactions energy: -151.104 where: short stacking energy: -92.612 Base-Backbone interact. energy: -0.505 local terms energy: -167.549804 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -18.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -238.511956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.511956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.511956 (E_RNA) where: Base-Base interactions energy: -94.983 where: short stacking energy: -73.943 Base-Backbone interact. energy: 4.907 local terms energy: -148.436218 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -197.322575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.322575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.322575 (E_RNA) where: Base-Base interactions energy: -60.711 where: short stacking energy: -54.759 Base-Backbone interact. energy: 0.905 local terms energy: -137.516273 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: 3.020 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: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -202.614082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.614082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.614082 (E_RNA) where: Base-Base interactions energy: -69.169 where: short stacking energy: -55.976 Base-Backbone interact. energy: -0.718 local terms energy: -132.727593 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -3.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -760.913970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.913970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.913970 (E_RNA) where: Base-Base interactions energy: -513.111 where: short stacking energy: -235.914 Base-Backbone interact. energy: -0.272 local terms energy: -247.531038 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -67.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -724.557848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.557848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.557848 (E_RNA) where: Base-Base interactions energy: -506.360 where: short stacking energy: -207.764 Base-Backbone interact. energy: -2.383 local terms energy: -215.814567 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -59.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -621.063003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.063003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.063003 (E_RNA) where: Base-Base interactions energy: -385.510 where: short stacking energy: -191.050 Base-Backbone interact. energy: -0.994 local terms energy: -234.558956 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -56.356 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -61.179 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: 46 Temperature: 1.050000 Total energy: -519.746746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.746746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.746746 (E_RNA) where: Base-Base interactions energy: -308.877 where: short stacking energy: -153.757 Base-Backbone interact. energy: -1.363 local terms energy: -209.506714 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -38.110 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: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -541.982699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.982699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.982699 (E_RNA) where: Base-Base interactions energy: -349.198 where: short stacking energy: -153.338 Base-Backbone interact. energy: 0.535 local terms energy: -193.318894 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -402.274490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.274490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.274490 (E_RNA) where: Base-Base interactions energy: -232.024 where: short stacking energy: -137.121 Base-Backbone interact. energy: -0.775 local terms energy: -169.474781 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -29.358 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: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -315.340381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.340381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.340381 (E_RNA) where: Base-Base interactions energy: -154.210 where: short stacking energy: -93.986 Base-Backbone interact. energy: -1.283 local terms energy: -159.848120 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -225.033867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.033867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.033867 (E_RNA) where: Base-Base interactions energy: -87.990 where: short stacking energy: -81.250 Base-Backbone interact. energy: 0.204 local terms energy: -137.248042 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -10.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -225.182461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.182461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.182461 (E_RNA) where: Base-Base interactions energy: -98.465 where: short stacking energy: -59.896 Base-Backbone interact. energy: -1.510 local terms energy: -125.208016 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: 4.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -211.923385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.923385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.923385 (E_RNA) where: Base-Base interactions energy: -91.860 where: short stacking energy: -55.768 Base-Backbone interact. energy: -0.182 local terms energy: -119.880910 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: 4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -769.347115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.347115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.347115 (E_RNA) where: Base-Base interactions energy: -516.551 where: short stacking energy: -236.340 Base-Backbone interact. energy: 0.670 local terms energy: -253.465877 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -72.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -719.028989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.028989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.028989 (E_RNA) where: Base-Base interactions energy: -493.448 where: short stacking energy: -200.158 Base-Backbone interact. energy: -0.495 local terms energy: -225.086570 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -62.559 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: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -650.742988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.742988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.742988 (E_RNA) where: Base-Base interactions energy: -417.460 where: short stacking energy: -205.757 Base-Backbone interact. energy: -1.187 local terms energy: -232.095503 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -68.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -530.438093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.438093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.438093 (E_RNA) where: Base-Base interactions energy: -327.993 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.212 local terms energy: -202.233617 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -518.826978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.826978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.826978 (E_RNA) where: Base-Base interactions energy: -341.759 where: short stacking energy: -153.137 Base-Backbone interact. energy: -2.599 local terms energy: -174.468893 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -33.191 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: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -447.219335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.219335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.219335 (E_RNA) where: Base-Base interactions energy: -273.923 where: short stacking energy: -144.015 Base-Backbone interact. energy: 0.615 local terms energy: -173.911139 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -26.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -330.922906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.922906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.922906 (E_RNA) where: Base-Base interactions energy: -180.865 where: short stacking energy: -92.957 Base-Backbone interact. energy: 1.848 local terms energy: -151.905582 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -12.987 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: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -210.464549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.464549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.464549 (E_RNA) where: Base-Base interactions energy: -70.277 where: short stacking energy: -63.900 Base-Backbone interact. energy: -1.709 local terms energy: -138.478103 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -203.385304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.385304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.385304 (E_RNA) where: Base-Base interactions energy: -65.532 where: short stacking energy: -53.358 Base-Backbone interact. energy: 0.361 local terms energy: -138.214185 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: 3.939 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: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -205.293663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.293663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.293663 (E_RNA) where: Base-Base interactions energy: -72.646 where: short stacking energy: -67.986 Base-Backbone interact. energy: -0.459 local terms energy: -132.188607 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: 1.243 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: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -752.820034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.820034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.820034 (E_RNA) where: Base-Base interactions energy: -499.555 where: short stacking energy: -234.135 Base-Backbone interact. energy: 2.534 local terms energy: -255.799580 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -43.516 tors. eta vs tors. theta energy: -69.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -700.227677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.227677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.227677 (E_RNA) where: Base-Base interactions energy: -478.874 where: short stacking energy: -198.164 Base-Backbone interact. energy: -1.598 local terms energy: -219.756098 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -48.352 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: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -649.491089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.491089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.491089 (E_RNA) where: Base-Base interactions energy: -423.612 where: short stacking energy: -207.620 Base-Backbone interact. energy: -0.007 local terms energy: -225.872263 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -65.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -545.946670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.946670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.946670 (E_RNA) where: Base-Base interactions energy: -339.829 where: short stacking energy: -176.123 Base-Backbone interact. energy: -1.515 local terms energy: -204.602368 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -503.548926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.548926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.548926 (E_RNA) where: Base-Base interactions energy: -313.643 where: short stacking energy: -154.439 Base-Backbone interact. energy: -1.058 local terms energy: -188.847917 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -494.502021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.502021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.502021 (E_RNA) where: Base-Base interactions energy: -295.602 where: short stacking energy: -136.798 Base-Backbone interact. energy: -0.149 local terms energy: -198.751166 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -336.455499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.455499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.455499 (E_RNA) where: Base-Base interactions energy: -182.042 where: short stacking energy: -96.473 Base-Backbone interact. energy: 1.869 local terms energy: -156.282851 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -17.401 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: 48 Temperature: 1.250000 Total energy: -234.480636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.480636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.480636 (E_RNA) where: Base-Base interactions energy: -82.326 where: short stacking energy: -68.271 Base-Backbone interact. energy: -1.475 local terms energy: -150.679939 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -11.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -198.863279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.863279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.863279 (E_RNA) where: Base-Base interactions energy: -58.800 where: short stacking energy: -56.217 Base-Backbone interact. energy: -1.207 local terms energy: -138.856173 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: 1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -203.386113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.386113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.386113 (E_RNA) where: Base-Base interactions energy: -67.353 where: short stacking energy: -46.060 Base-Backbone interact. energy: -0.369 local terms energy: -135.664081 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: 5.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -741.362680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.362680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.362680 (E_RNA) where: Base-Base interactions energy: -486.963 where: short stacking energy: -234.502 Base-Backbone interact. energy: -0.801 local terms energy: -253.598520 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -66.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -700.550649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.550649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.550649 (E_RNA) where: Base-Base interactions energy: -481.407 where: short stacking energy: -211.068 Base-Backbone interact. energy: -2.216 local terms energy: -216.927958 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -27.585 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: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -622.943283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.943283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.943283 (E_RNA) where: Base-Base interactions energy: -397.501 where: short stacking energy: -184.759 Base-Backbone interact. energy: -1.021 local terms energy: -224.421328 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -55.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -529.826382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.826382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.826382 (E_RNA) where: Base-Base interactions energy: -334.321 where: short stacking energy: -144.481 Base-Backbone interact. energy: 0.913 local terms energy: -196.417877 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -41.846 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: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -449.277124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.277124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.277124 (E_RNA) where: Base-Base interactions energy: -267.247 where: short stacking energy: -120.973 Base-Backbone interact. energy: -0.626 local terms energy: -181.404106 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -23.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -443.830782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.830782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.830782 (E_RNA) where: Base-Base interactions energy: -262.306 where: short stacking energy: -136.813 Base-Backbone interact. energy: -0.863 local terms energy: -180.662030 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -27.976 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: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -305.869125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.869125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.869125 (E_RNA) where: Base-Base interactions energy: -145.165 where: short stacking energy: -98.109 Base-Backbone interact. energy: -1.360 local terms energy: -159.344030 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -16.672 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: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -210.771005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.771005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.771005 (E_RNA) where: Base-Base interactions energy: -68.986 where: short stacking energy: -58.365 Base-Backbone interact. energy: 1.927 local terms energy: -143.712368 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: 3.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -210.823333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.823333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.823333 (E_RNA) where: Base-Base interactions energy: -71.467 where: short stacking energy: -63.832 Base-Backbone interact. energy: -0.287 local terms energy: -139.069270 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -195.379326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.379326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.379326 (E_RNA) where: Base-Base interactions energy: -49.838 where: short stacking energy: -46.429 Base-Backbone interact. energy: -1.611 local terms energy: -143.930041 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -720.554103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.554103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.554103 (E_RNA) where: Base-Base interactions energy: -493.700 where: short stacking energy: -192.486 Base-Backbone interact. energy: -1.847 local terms energy: -225.006412 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -58.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -730.635222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.635222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.635222 (E_RNA) where: Base-Base interactions energy: -497.189 where: short stacking energy: -234.990 Base-Backbone interact. energy: -0.762 local terms energy: -232.683784 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -72.405 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: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -640.423443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.423443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.423443 (E_RNA) where: Base-Base interactions energy: -395.962 where: short stacking energy: -210.401 Base-Backbone interact. energy: -1.253 local terms energy: -243.207859 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -63.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -543.929417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.929417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.929417 (E_RNA) where: Base-Base interactions energy: -339.810 where: short stacking energy: -178.439 Base-Backbone interact. energy: -0.410 local terms energy: -203.709946 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -490.282372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.282372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.282372 (E_RNA) where: Base-Base interactions energy: -299.747 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.942 local terms energy: -189.593731 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -469.079414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.079414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.079414 (E_RNA) where: Base-Base interactions energy: -287.148 where: short stacking energy: -152.244 Base-Backbone interact. energy: -0.924 local terms energy: -181.006689 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -312.776972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.776972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.776972 (E_RNA) where: Base-Base interactions energy: -152.018 where: short stacking energy: -81.762 Base-Backbone interact. energy: -0.407 local terms energy: -160.352076 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -0.703 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: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -222.456579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.456579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.456579 (E_RNA) where: Base-Base interactions energy: -103.508 where: short stacking energy: -87.995 Base-Backbone interact. energy: -0.151 local terms energy: -118.797465 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -212.473625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.473625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.473625 (E_RNA) where: Base-Base interactions energy: -87.638 where: short stacking energy: -81.174 Base-Backbone interact. energy: 2.070 local terms energy: -126.905657 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -7.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -194.143381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.143381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.143381 (E_RNA) where: Base-Base interactions energy: -57.140 where: short stacking energy: -47.943 Base-Backbone interact. energy: -1.579 local terms energy: -135.424605 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -720.875556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.875556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.875556 (E_RNA) where: Base-Base interactions energy: -484.545 where: short stacking energy: -200.167 Base-Backbone interact. energy: -1.040 local terms energy: -235.290546 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -60.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -729.316696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.316696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.316696 (E_RNA) where: Base-Base interactions energy: -492.388 where: short stacking energy: -228.508 Base-Backbone interact. energy: -0.643 local terms energy: -236.285346 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -68.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -633.960371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.960371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.960371 (E_RNA) where: Base-Base interactions energy: -415.924 where: short stacking energy: -202.654 Base-Backbone interact. energy: -0.860 local terms energy: -217.176194 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -66.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -532.213871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.213871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.213871 (E_RNA) where: Base-Base interactions energy: -346.580 where: short stacking energy: -173.740 Base-Backbone interact. energy: -0.423 local terms energy: -185.211076 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -39.814 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: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -484.399794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.399794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.399794 (E_RNA) where: Base-Base interactions energy: -287.561 where: short stacking energy: -143.773 Base-Backbone interact. energy: -0.951 local terms energy: -195.887502 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -400.618550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.618550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.618550 (E_RNA) where: Base-Base interactions energy: -221.938 where: short stacking energy: -113.253 Base-Backbone interact. energy: -1.414 local terms energy: -177.266242 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -16.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -331.277849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.277849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.277849 (E_RNA) where: Base-Base interactions energy: -174.746 where: short stacking energy: -107.843 Base-Backbone interact. energy: -1.139 local terms energy: -155.392551 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -227.214883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.214883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.214883 (E_RNA) where: Base-Base interactions energy: -79.440 where: short stacking energy: -78.390 Base-Backbone interact. energy: -0.247 local terms energy: -147.527475 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -7.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -226.744700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.744700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.744700 (E_RNA) where: Base-Base interactions energy: -86.277 where: short stacking energy: -84.958 Base-Backbone interact. energy: 0.697 local terms energy: -141.164664 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -10.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -186.367975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.367975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.367975 (E_RNA) where: Base-Base interactions energy: -54.173 where: short stacking energy: -53.863 Base-Backbone interact. energy: -2.012 local terms energy: -130.182721 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: 3.935 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: 52 Temperature: 0.900000 Total energy: -730.325042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.325042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.325042 (E_RNA) where: Base-Base interactions energy: -506.651 where: short stacking energy: -199.146 Base-Backbone interact. energy: -0.710 local terms energy: -222.964113 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -54.580 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: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -736.828465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.828465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.828465 (E_RNA) where: Base-Base interactions energy: -500.193 where: short stacking energy: -241.420 Base-Backbone interact. energy: 1.802 local terms energy: -238.436897 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -65.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -647.647693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.647693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.647693 (E_RNA) where: Base-Base interactions energy: -424.440 where: short stacking energy: -210.825 Base-Backbone interact. energy: -0.819 local terms energy: -222.388384 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -60.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -531.005113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.005113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.005113 (E_RNA) where: Base-Base interactions energy: -327.291 where: short stacking energy: -158.731 Base-Backbone interact. energy: -1.777 local terms energy: -201.936674 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -493.321966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.321966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.321966 (E_RNA) where: Base-Base interactions energy: -309.316 where: short stacking energy: -145.570 Base-Backbone interact. energy: -0.390 local terms energy: -183.615482 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -373.854760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.854760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.854760 (E_RNA) where: Base-Base interactions energy: -204.932 where: short stacking energy: -111.381 Base-Backbone interact. energy: -1.187 local terms energy: -167.735365 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -10.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -312.153814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.153814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.153814 (E_RNA) where: Base-Base interactions energy: -143.712 where: short stacking energy: -86.695 Base-Backbone interact. energy: -1.599 local terms energy: -166.843111 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -224.793261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.793261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.793261 (E_RNA) where: Base-Base interactions energy: -82.052 where: short stacking energy: -80.043 Base-Backbone interact. energy: -0.536 local terms energy: -142.204725 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -208.264216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.264216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.264216 (E_RNA) where: Base-Base interactions energy: -91.757 where: short stacking energy: -74.712 Base-Backbone interact. energy: 0.580 local terms energy: -117.087265 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -2.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -190.313491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.313491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.313491 (E_RNA) where: Base-Base interactions energy: -64.870 where: short stacking energy: -64.108 Base-Backbone interact. energy: 0.457 local terms energy: -125.900535 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -745.147406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.147406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.147406 (E_RNA) where: Base-Base interactions energy: -521.168 where: short stacking energy: -198.606 Base-Backbone interact. energy: -1.639 local terms energy: -222.340704 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -59.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -740.368019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.368019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.368019 (E_RNA) where: Base-Base interactions energy: -489.239 where: short stacking energy: -217.084 Base-Backbone interact. energy: -1.599 local terms energy: -249.530229 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -61.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -686.906482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.906482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.906482 (E_RNA) where: Base-Base interactions energy: -454.304 where: short stacking energy: -229.946 Base-Backbone interact. energy: -0.067 local terms energy: -232.536082 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -32.491 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: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -539.375788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.375788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.375788 (E_RNA) where: Base-Base interactions energy: -334.001 where: short stacking energy: -169.895 Base-Backbone interact. energy: -3.149 local terms energy: -202.226271 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -507.311844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.311844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.311844 (E_RNA) where: Base-Base interactions energy: -313.229 where: short stacking energy: -152.830 Base-Backbone interact. energy: -0.725 local terms energy: -193.357976 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -347.051198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.051198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.051198 (E_RNA) where: Base-Base interactions energy: -182.652 where: short stacking energy: -99.948 Base-Backbone interact. energy: -1.104 local terms energy: -163.294882 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -11.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -320.068344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.068344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.068344 (E_RNA) where: Base-Base interactions energy: -173.069 where: short stacking energy: -107.988 Base-Backbone interact. energy: -0.470 local terms energy: -146.529015 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -6.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -219.780900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.780900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.780900 (E_RNA) where: Base-Base interactions energy: -83.352 where: short stacking energy: -68.000 Base-Backbone interact. energy: 0.324 local terms energy: -136.753244 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: 0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -243.060587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.060587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.060587 (E_RNA) where: Base-Base interactions energy: -103.095 where: short stacking energy: -96.976 Base-Backbone interact. energy: -0.481 local terms energy: -139.484037 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -5.643 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -193.407678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.407678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.407678 (E_RNA) where: Base-Base interactions energy: -68.616 where: short stacking energy: -49.680 Base-Backbone interact. energy: 0.066 local terms energy: -124.857111 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: 15.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -738.299169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.299169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.299169 (E_RNA) where: Base-Base interactions energy: -512.463 where: short stacking energy: -212.159 Base-Backbone interact. energy: -1.115 local terms energy: -224.721592 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -61.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -743.983624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.983624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.983624 (E_RNA) where: Base-Base interactions energy: -507.167 where: short stacking energy: -214.999 Base-Backbone interact. energy: -1.161 local terms energy: -235.655654 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -65.230 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: 54 Temperature: 1.000000 Total energy: -669.042232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.042232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.042232 (E_RNA) where: Base-Base interactions energy: -436.666 where: short stacking energy: -221.340 Base-Backbone interact. energy: -0.134 local terms energy: -232.242626 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -63.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -565.359115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.359115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.359115 (E_RNA) where: Base-Base interactions energy: -349.496 where: short stacking energy: -180.264 Base-Backbone interact. energy: 1.002 local terms energy: -216.865402 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -478.484529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.484529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.484529 (E_RNA) where: Base-Base interactions energy: -299.631 where: short stacking energy: -154.776 Base-Backbone interact. energy: 7.088 local terms energy: -185.940893 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -439.763495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.763495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.763495 (E_RNA) where: Base-Base interactions energy: -271.541 where: short stacking energy: -135.350 Base-Backbone interact. energy: -0.601 local terms energy: -167.621772 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -314.186339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.186339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.186339 (E_RNA) where: Base-Base interactions energy: -151.205 where: short stacking energy: -101.870 Base-Backbone interact. energy: 1.443 local terms energy: -164.424399 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -15.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -221.476161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.476161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.476161 (E_RNA) where: Base-Base interactions energy: -79.236 where: short stacking energy: -67.487 Base-Backbone interact. energy: 0.329 local terms energy: -142.569296 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: 4.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -234.016582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.016582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.016582 (E_RNA) where: Base-Base interactions energy: -104.281 where: short stacking energy: -50.645 Base-Backbone interact. energy: -0.246 local terms energy: -129.490358 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -0.571 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: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -194.865557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.865557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.865557 (E_RNA) where: Base-Base interactions energy: -67.895 where: short stacking energy: -56.263 Base-Backbone interact. energy: 4.592 local terms energy: -131.563480 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: 3.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -727.341332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.341332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.341332 (E_RNA) where: Base-Base interactions energy: -507.551 where: short stacking energy: -204.100 Base-Backbone interact. energy: -0.399 local terms energy: -219.390566 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -53.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -744.987220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.987220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.987220 (E_RNA) where: Base-Base interactions energy: -514.997 where: short stacking energy: -219.747 Base-Backbone interact. energy: 0.551 local terms energy: -230.540644 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -62.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -660.731480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.731480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.731480 (E_RNA) where: Base-Base interactions energy: -438.789 where: short stacking energy: -202.195 Base-Backbone interact. energy: -0.863 local terms energy: -221.079525 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -66.158 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: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -523.807059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.807059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.807059 (E_RNA) where: Base-Base interactions energy: -318.431 where: short stacking energy: -137.066 Base-Backbone interact. energy: -0.740 local terms energy: -204.635920 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -474.197150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.197150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.197150 (E_RNA) where: Base-Base interactions energy: -297.580 where: short stacking energy: -139.845 Base-Backbone interact. energy: -1.313 local terms energy: -175.303897 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -503.664568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.664568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.664568 (E_RNA) where: Base-Base interactions energy: -298.697 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.932 local terms energy: -204.035840 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -46.312 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: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -309.105176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.105176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.105176 (E_RNA) where: Base-Base interactions energy: -150.488 where: short stacking energy: -98.063 Base-Backbone interact. energy: -0.497 local terms energy: -158.119545 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -14.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -245.877029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.877029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.877029 (E_RNA) where: Base-Base interactions energy: -93.183 where: short stacking energy: -64.249 Base-Backbone interact. energy: 0.819 local terms energy: -153.512870 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: 0.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -224.991130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.991130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.991130 (E_RNA) where: Base-Base interactions energy: -110.558 where: short stacking energy: -98.941 Base-Backbone interact. energy: -0.939 local terms energy: -113.494092 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -189.638902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.638902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.638902 (E_RNA) where: Base-Base interactions energy: -61.004 where: short stacking energy: -58.078 Base-Backbone interact. energy: -0.524 local terms energy: -128.110536 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: 6.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -764.889886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.889886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.889886 (E_RNA) where: Base-Base interactions energy: -506.498 where: short stacking energy: -225.259 Base-Backbone interact. energy: 0.804 local terms energy: -259.196036 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -32.057 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: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -715.744344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.744344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.744344 (E_RNA) where: Base-Base interactions energy: -497.244 where: short stacking energy: -200.184 Base-Backbone interact. energy: 0.008 local terms energy: -218.508466 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -63.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -664.923024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.923024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.923024 (E_RNA) where: Base-Base interactions energy: -422.461 where: short stacking energy: -209.153 Base-Backbone interact. energy: -0.726 local terms energy: -241.736925 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -52.286 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -63.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -531.951883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.951883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.951883 (E_RNA) where: Base-Base interactions energy: -327.648 where: short stacking energy: -158.909 Base-Backbone interact. energy: -1.722 local terms energy: -202.582067 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -510.553597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.553597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.553597 (E_RNA) where: Base-Base interactions energy: -323.440 where: short stacking energy: -143.494 Base-Backbone interact. energy: -1.622 local terms energy: -185.491021 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -33.278 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: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -490.969084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.969084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.969084 (E_RNA) where: Base-Base interactions energy: -286.130 where: short stacking energy: -162.296 Base-Backbone interact. energy: 1.493 local terms energy: -206.332744 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -316.873973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.873973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.873973 (E_RNA) where: Base-Base interactions energy: -160.770 where: short stacking energy: -115.406 Base-Backbone interact. energy: -0.611 local terms energy: -155.493766 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -22.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -217.757636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.757636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.757636 (E_RNA) where: Base-Base interactions energy: -89.003 where: short stacking energy: -82.803 Base-Backbone interact. energy: 2.761 local terms energy: -131.516557 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: 0.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -218.542004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.542004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.542004 (E_RNA) where: Base-Base interactions energy: -88.315 where: short stacking energy: -57.283 Base-Backbone interact. energy: -1.052 local terms energy: -129.174860 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -3.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -196.931646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.931646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.931646 (E_RNA) where: Base-Base interactions energy: -63.071 where: short stacking energy: -60.065 Base-Backbone interact. energy: 0.241 local terms energy: -134.101780 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: 4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -752.980663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.980663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.980663 (E_RNA) where: Base-Base interactions energy: -512.951 where: short stacking energy: -227.017 Base-Backbone interact. energy: 0.500 local terms energy: -240.528964 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -34.918 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: 57 Temperature: 0.950000 Total energy: -726.440574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.440574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.440574 (E_RNA) where: Base-Base interactions energy: -505.378 where: short stacking energy: -197.817 Base-Backbone interact. energy: -1.760 local terms energy: -219.302439 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -57.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -650.052767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.052767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.052767 (E_RNA) where: Base-Base interactions energy: -424.478 where: short stacking energy: -196.814 Base-Backbone interact. energy: -0.668 local terms energy: -224.906591 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -63.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -555.026660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.026660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.026660 (E_RNA) where: Base-Base interactions energy: -354.051 where: short stacking energy: -173.280 Base-Backbone interact. energy: -1.674 local terms energy: -199.301611 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -42.524 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: 57 Temperature: 1.100000 Total energy: -529.610073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.610073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.610073 (E_RNA) where: Base-Base interactions energy: -328.017 where: short stacking energy: -142.826 Base-Backbone interact. energy: -0.129 local terms energy: -201.464072 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -444.972647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.972647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.972647 (E_RNA) where: Base-Base interactions energy: -274.959 where: short stacking energy: -133.391 Base-Backbone interact. energy: -1.865 local terms energy: -168.148867 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -383.574801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.574801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.574801 (E_RNA) where: Base-Base interactions energy: -210.759 where: short stacking energy: -118.758 Base-Backbone interact. energy: -0.226 local terms energy: -172.589821 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -240.287242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.287242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.287242 (E_RNA) where: Base-Base interactions energy: -92.690 where: short stacking energy: -78.266 Base-Backbone interact. energy: 1.242 local terms energy: -148.840161 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -9.076 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: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -209.914474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.914474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.914474 (E_RNA) where: Base-Base interactions energy: -74.899 where: short stacking energy: -52.960 Base-Backbone interact. energy: -0.427 local terms energy: -134.587893 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: 9.389 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: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -201.613340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.613340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.613340 (E_RNA) where: Base-Base interactions energy: -71.920 where: short stacking energy: -54.718 Base-Backbone interact. energy: -1.193 local terms energy: -128.499943 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: 12.534 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: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -770.439712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.439712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.439712 (E_RNA) where: Base-Base interactions energy: -522.190 where: short stacking energy: -228.725 Base-Backbone interact. energy: 0.862 local terms energy: -249.112288 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -53.428 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -66.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -715.657667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.657667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.657667 (E_RNA) where: Base-Base interactions energy: -476.407 where: short stacking energy: -195.819 Base-Backbone interact. energy: -2.486 local terms energy: -236.764369 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -58.104 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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -673.277281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.277281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.277281 (E_RNA) where: Base-Base interactions energy: -446.458 where: short stacking energy: -214.957 Base-Backbone interact. energy: -0.226 local terms energy: -226.592672 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -63.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -554.739936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.739936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.739936 (E_RNA) where: Base-Base interactions energy: -349.021 where: short stacking energy: -161.879 Base-Backbone interact. energy: 1.104 local terms energy: -206.822910 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -551.798556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.798556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.798556 (E_RNA) where: Base-Base interactions energy: -339.142 where: short stacking energy: -138.231 Base-Backbone interact. energy: -2.693 local terms energy: -209.963359 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -43.756 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: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -392.860726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.860726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.860726 (E_RNA) where: Base-Base interactions energy: -217.476 where: short stacking energy: -126.995 Base-Backbone interact. energy: -0.381 local terms energy: -175.003874 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -28.276 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: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -327.169208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.169208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.169208 (E_RNA) where: Base-Base interactions energy: -168.050 where: short stacking energy: -107.541 Base-Backbone interact. energy: -0.099 local terms energy: -159.020064 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -20.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -247.756582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.756582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.756582 (E_RNA) where: Base-Base interactions energy: -100.265 where: short stacking energy: -76.697 Base-Backbone interact. energy: -0.726 local terms energy: -146.765038 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -5.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -201.643583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.643583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.643583 (E_RNA) where: Base-Base interactions energy: -68.434 where: short stacking energy: -61.710 Base-Backbone interact. energy: -0.865 local terms energy: -132.344594 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: 1.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -199.018323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.018323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.018323 (E_RNA) where: Base-Base interactions energy: -57.663 where: short stacking energy: -47.943 Base-Backbone interact. energy: -0.245 local terms energy: -141.109862 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -1.816 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: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -757.804045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.804045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.804045 (E_RNA) where: Base-Base interactions energy: -520.510 where: short stacking energy: -224.110 Base-Backbone interact. energy: 1.148 local terms energy: -238.441336 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -66.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -729.485346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.485346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.485346 (E_RNA) where: Base-Base interactions energy: -500.966 where: short stacking energy: -203.221 Base-Backbone interact. energy: -0.639 local terms energy: -227.879454 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -61.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -660.762809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.762809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.762809 (E_RNA) where: Base-Base interactions energy: -417.433 where: short stacking energy: -209.950 Base-Backbone interact. energy: -0.105 local terms energy: -243.225120 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -67.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -565.633117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.633117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.633117 (E_RNA) where: Base-Base interactions energy: -363.705 where: short stacking energy: -165.514 Base-Backbone interact. energy: -1.811 local terms energy: -200.117320 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -38.017 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: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -541.765290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.765290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.765290 (E_RNA) where: Base-Base interactions energy: -335.405 where: short stacking energy: -160.933 Base-Backbone interact. energy: 0.043 local terms energy: -206.403394 where: bonds (distance) C4'-P energy: -49.606 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -369.022788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.022788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.022788 (E_RNA) where: Base-Base interactions energy: -205.139 where: short stacking energy: -109.036 Base-Backbone interact. energy: -2.066 local terms energy: -161.817657 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -15.599 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: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -432.837442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.837442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.837442 (E_RNA) where: Base-Base interactions energy: -258.804 where: short stacking energy: -135.263 Base-Backbone interact. energy: -2.016 local terms energy: -172.017532 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -30.956 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: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -277.391510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.391510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.391510 (E_RNA) where: Base-Base interactions energy: -121.799 where: short stacking energy: -87.182 Base-Backbone interact. energy: -0.197 local terms energy: -155.395331 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -221.874041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.874041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.874041 (E_RNA) where: Base-Base interactions energy: -68.643 where: short stacking energy: -53.952 Base-Backbone interact. energy: -2.112 local terms energy: -151.119079 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -1.895 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: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -199.057661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.057661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.057661 (E_RNA) where: Base-Base interactions energy: -80.357 where: short stacking energy: -48.981 Base-Backbone interact. energy: -0.906 local terms energy: -117.794440 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: 5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -783.458142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.458142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.458142 (E_RNA) where: Base-Base interactions energy: -529.415 where: short stacking energy: -233.076 Base-Backbone interact. energy: -0.244 local terms energy: -253.798486 where: bonds (distance) C4'-P energy: -51.595 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -57.091 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -69.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -734.011227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.011227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.011227 (E_RNA) where: Base-Base interactions energy: -508.806 where: short stacking energy: -202.597 Base-Backbone interact. energy: -0.580 local terms energy: -224.625592 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -31.131 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: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -668.778947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.778947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.778947 (E_RNA) where: Base-Base interactions energy: -426.167 where: short stacking energy: -220.840 Base-Backbone interact. energy: -0.255 local terms energy: -242.356474 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -65.480 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: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -557.906958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.906958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.906958 (E_RNA) where: Base-Base interactions energy: -357.952 where: short stacking energy: -164.298 Base-Backbone interact. energy: 0.779 local terms energy: -200.733901 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -39.499 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: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -524.971718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.971718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.971718 (E_RNA) where: Base-Base interactions energy: -331.991 where: short stacking energy: -155.873 Base-Backbone interact. energy: -1.181 local terms energy: -191.798844 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -30.087 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: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -352.139707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.139707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.139707 (E_RNA) where: Base-Base interactions energy: -189.403 where: short stacking energy: -98.277 Base-Backbone interact. energy: -0.271 local terms energy: -162.465691 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -10.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -455.020548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.020548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.020548 (E_RNA) where: Base-Base interactions energy: -288.813 where: short stacking energy: -149.432 Base-Backbone interact. energy: -0.815 local terms energy: -165.392404 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -21.654 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: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -283.854145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.854145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.854145 (E_RNA) where: Base-Base interactions energy: -144.952 where: short stacking energy: -102.848 Base-Backbone interact. energy: -0.745 local terms energy: -138.156797 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -10.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -220.400099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.400099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.400099 (E_RNA) where: Base-Base interactions energy: -85.181 where: short stacking energy: -78.201 Base-Backbone interact. energy: -0.940 local terms energy: -134.279228 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: 1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -188.410527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.410527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.410527 (E_RNA) where: Base-Base interactions energy: -64.217 where: short stacking energy: -60.389 Base-Backbone interact. energy: -0.884 local terms energy: -123.309534 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: 5.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -777.196896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.196896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.196896 (E_RNA) where: Base-Base interactions energy: -527.765 where: short stacking energy: -228.454 Base-Backbone interact. energy: -0.619 local terms energy: -248.812472 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -69.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -751.983291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.983291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.983291 (E_RNA) where: Base-Base interactions energy: -532.500 where: short stacking energy: -226.011 Base-Backbone interact. energy: -1.076 local terms energy: -218.407621 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -61.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -684.501600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.501600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.501600 (E_RNA) where: Base-Base interactions energy: -448.222 where: short stacking energy: -219.030 Base-Backbone interact. energy: -0.931 local terms energy: -235.348761 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -68.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -547.439907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.439907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.439907 (E_RNA) where: Base-Base interactions energy: -334.954 where: short stacking energy: -155.339 Base-Backbone interact. energy: -2.329 local terms energy: -210.156394 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -542.307272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.307272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.307272 (E_RNA) where: Base-Base interactions energy: -357.163 where: short stacking energy: -177.265 Base-Backbone interact. energy: -2.523 local terms energy: -182.621375 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -48.592 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: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -484.253295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.253295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.253295 (E_RNA) where: Base-Base interactions energy: -290.293 where: short stacking energy: -145.538 Base-Backbone interact. energy: -1.640 local terms energy: -192.319418 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -328.042530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.042530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.042530 (E_RNA) where: Base-Base interactions energy: -168.315 where: short stacking energy: -105.532 Base-Backbone interact. energy: -0.883 local terms energy: -158.844934 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -263.127809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.127809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.127809 (E_RNA) where: Base-Base interactions energy: -110.561 where: short stacking energy: -58.403 Base-Backbone interact. energy: -0.689 local terms energy: -151.878102 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -2.792 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: 61 Temperature: 1.300000 Total energy: -237.935927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.935927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.935927 (E_RNA) where: Base-Base interactions energy: -116.361 where: short stacking energy: -66.044 Base-Backbone interact. energy: 1.321 local terms energy: -122.895817 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: 5.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -186.735169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.735169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.735169 (E_RNA) where: Base-Base interactions energy: -52.407 where: short stacking energy: -48.091 Base-Backbone interact. energy: -1.521 local terms energy: -132.807827 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -0.900 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: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -762.628752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.628752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.628752 (E_RNA) where: Base-Base interactions energy: -526.544 where: short stacking energy: -238.666 Base-Backbone interact. energy: -0.356 local terms energy: -235.728760 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -42.265 tors. eta vs tors. theta energy: -66.967 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: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -734.495639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.495639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.495639 (E_RNA) where: Base-Base interactions energy: -518.242 where: short stacking energy: -215.504 Base-Backbone interact. energy: -1.855 local terms energy: -214.399297 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -60.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -662.238464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.238464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.238464 (E_RNA) where: Base-Base interactions energy: -439.820 where: short stacking energy: -210.283 Base-Backbone interact. energy: -1.577 local terms energy: -220.842165 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -66.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -556.769926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.769926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.769926 (E_RNA) where: Base-Base interactions energy: -354.350 where: short stacking energy: -181.529 Base-Backbone interact. energy: 0.897 local terms energy: -203.316673 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -520.565000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.565000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.565000 (E_RNA) where: Base-Base interactions energy: -325.088 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.120 local terms energy: -195.357436 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -511.836445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.836445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.836445 (E_RNA) where: Base-Base interactions energy: -318.316 where: short stacking energy: -172.829 Base-Backbone interact. energy: -1.798 local terms energy: -191.722785 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -37.120 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: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -295.211598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.211598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.211598 (E_RNA) where: Base-Base interactions energy: -146.336 where: short stacking energy: -81.932 Base-Backbone interact. energy: -2.372 local terms energy: -146.503489 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -332.744477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.744477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.744477 (E_RNA) where: Base-Base interactions energy: -172.326 where: short stacking energy: -103.442 Base-Backbone interact. energy: -1.389 local terms energy: -159.029120 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -13.900 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: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -289.001374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.001374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.001374 (E_RNA) where: Base-Base interactions energy: -147.116 where: short stacking energy: -88.024 Base-Backbone interact. energy: 3.946 local terms energy: -145.831041 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -202.095059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.095059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.095059 (E_RNA) where: Base-Base interactions energy: -62.534 where: short stacking energy: -60.348 Base-Backbone interact. energy: 0.437 local terms energy: -139.998029 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: 8.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -770.888845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.888845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.888845 (E_RNA) where: Base-Base interactions energy: -533.922 where: short stacking energy: -220.407 Base-Backbone interact. energy: -0.017 local terms energy: -236.949806 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -64.310 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: 63 Temperature: 0.950000 Total energy: -732.189720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.189720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.189720 (E_RNA) where: Base-Base interactions energy: -488.852 where: short stacking energy: -203.073 Base-Backbone interact. energy: -1.215 local terms energy: -242.121845 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -54.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -683.688935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.688935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.688935 (E_RNA) where: Base-Base interactions energy: -454.827 where: short stacking energy: -216.367 Base-Backbone interact. energy: -1.206 local terms energy: -227.656615 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -67.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -589.678036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.678036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.678036 (E_RNA) where: Base-Base interactions energy: -374.071 where: short stacking energy: -168.040 Base-Backbone interact. energy: -1.516 local terms energy: -214.091276 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -56.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -512.038067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.038067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.038067 (E_RNA) where: Base-Base interactions energy: -323.385 where: short stacking energy: -155.598 Base-Backbone interact. energy: -1.653 local terms energy: -187.000030 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -38.409 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: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -477.698222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.698222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.698222 (E_RNA) where: Base-Base interactions energy: -290.687 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.399 local terms energy: -186.612195 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -316.432033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.432033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.432033 (E_RNA) where: Base-Base interactions energy: -171.372 where: short stacking energy: -80.229 Base-Backbone interact. energy: 1.411 local terms energy: -146.470915 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -11.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -286.503548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.503548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.503548 (E_RNA) where: Base-Base interactions energy: -127.250 where: short stacking energy: -74.310 Base-Backbone interact. energy: 1.726 local terms energy: -160.979803 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -8.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -289.008094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.008094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.008094 (E_RNA) where: Base-Base interactions energy: -152.402 where: short stacking energy: -66.455 Base-Backbone interact. energy: -0.256 local terms energy: -136.350009 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: 1.867 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: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -183.757880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.757880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.757880 (E_RNA) where: Base-Base interactions energy: -61.948 where: short stacking energy: -42.464 Base-Backbone interact. energy: 1.076 local terms energy: -122.885228 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: 8.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -756.559947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.559947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.559947 (E_RNA) where: Base-Base interactions energy: -520.453 where: short stacking energy: -208.208 Base-Backbone interact. energy: -2.315 local terms energy: -233.791715 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -57.520 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: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -746.777437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.777437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.777437 (E_RNA) where: Base-Base interactions energy: -508.267 where: short stacking energy: -224.550 Base-Backbone interact. energy: -1.123 local terms energy: -237.388144 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -52.570 flat angles P-C4'-P energy: -41.037 tors. eta vs tors. theta energy: -59.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -669.282099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.282099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.282099 (E_RNA) where: Base-Base interactions energy: -418.469 where: short stacking energy: -225.150 Base-Backbone interact. energy: -1.422 local terms energy: -249.390901 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -73.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -594.566200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.566200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.566200 (E_RNA) where: Base-Base interactions energy: -373.668 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.733 local terms energy: -220.165739 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -45.537 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: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -503.808368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.808368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.808368 (E_RNA) where: Base-Base interactions energy: -318.005 where: short stacking energy: -151.112 Base-Backbone interact. energy: -0.561 local terms energy: -185.241639 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -456.497352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.497352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.497352 (E_RNA) where: Base-Base interactions energy: -265.517 where: short stacking energy: -137.602 Base-Backbone interact. energy: -0.870 local terms energy: -190.109627 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -33.212 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: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -340.377100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.377100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.377100 (E_RNA) where: Base-Base interactions energy: -193.004 where: short stacking energy: -114.412 Base-Backbone interact. energy: 0.429 local terms energy: -147.802709 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -13.993 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: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -279.606411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.606411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.606411 (E_RNA) where: Base-Base interactions energy: -140.646 where: short stacking energy: -85.162 Base-Backbone interact. energy: -0.953 local terms energy: -138.007175 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -285.248641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.248641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.248641 (E_RNA) where: Base-Base interactions energy: -146.081 where: short stacking energy: -85.093 Base-Backbone interact. energy: 0.679 local terms energy: -139.847187 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -20.939 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: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -192.338277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.338277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.338277 (E_RNA) where: Base-Base interactions energy: -53.764 where: short stacking energy: -51.394 Base-Backbone interact. energy: -1.582 local terms energy: -136.992348 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: 3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -760.776362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.776362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.776362 (E_RNA) where: Base-Base interactions energy: -534.114 where: short stacking energy: -216.525 Base-Backbone interact. energy: -3.321 local terms energy: -223.341180 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -62.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -698.101710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.101710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.101710 (E_RNA) where: Base-Base interactions energy: -453.129 where: short stacking energy: -227.599 Base-Backbone interact. energy: -2.292 local terms energy: -242.680885 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -41.175 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: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -717.613505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.613505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.613505 (E_RNA) where: Base-Base interactions energy: -484.671 where: short stacking energy: -223.324 Base-Backbone interact. energy: -0.014 local terms energy: -232.928633 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -30.320 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: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -607.927093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.927093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.927093 (E_RNA) where: Base-Base interactions energy: -402.529 where: short stacking energy: -180.211 Base-Backbone interact. energy: 0.408 local terms energy: -205.805901 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -50.596 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: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -492.432988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.432988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.432988 (E_RNA) where: Base-Base interactions energy: -294.982 where: short stacking energy: -149.501 Base-Backbone interact. energy: -1.114 local terms energy: -196.336867 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -32.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -453.379328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.379328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.379328 (E_RNA) where: Base-Base interactions energy: -272.553 where: short stacking energy: -140.143 Base-Backbone interact. energy: 0.313 local terms energy: -181.138801 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -29.087 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: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -304.306702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.306702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.306702 (E_RNA) where: Base-Base interactions energy: -151.019 where: short stacking energy: -95.766 Base-Backbone interact. energy: 1.381 local terms energy: -154.668893 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -29.059 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: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -255.070600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.070600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.070600 (E_RNA) where: Base-Base interactions energy: -128.885 where: short stacking energy: -71.367 Base-Backbone interact. energy: -1.229 local terms energy: -124.956511 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: 3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -211.137295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.137295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.137295 (E_RNA) where: Base-Base interactions energy: -67.948 where: short stacking energy: -60.978 Base-Backbone interact. energy: -0.441 local terms energy: -142.748267 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: 0.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -204.750375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.750375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.750375 (E_RNA) where: Base-Base interactions energy: -76.586 where: short stacking energy: -54.823 Base-Backbone interact. energy: -2.521 local terms energy: -125.643728 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -5.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -754.038793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.038793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.038793 (E_RNA) where: Base-Base interactions energy: -520.060 where: short stacking energy: -213.933 Base-Backbone interact. energy: -2.217 local terms energy: -231.762257 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -58.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -675.662259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.662259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.662259 (E_RNA) where: Base-Base interactions energy: -438.159 where: short stacking energy: -215.120 Base-Backbone interact. energy: -0.606 local terms energy: -236.897634 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -68.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -719.370429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.370429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.370429 (E_RNA) where: Base-Base interactions energy: -485.833 where: short stacking energy: -208.233 Base-Backbone interact. energy: -0.862 local terms energy: -232.675097 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -61.675 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: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -589.519062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.519062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.519062 (E_RNA) where: Base-Base interactions energy: -381.796 where: short stacking energy: -168.959 Base-Backbone interact. energy: -3.819 local terms energy: -203.903897 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -510.054456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.054456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.054456 (E_RNA) where: Base-Base interactions energy: -314.402 where: short stacking energy: -134.400 Base-Backbone interact. energy: -1.807 local terms energy: -193.844770 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -490.327688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.327688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.327688 (E_RNA) where: Base-Base interactions energy: -303.054 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.614 local terms energy: -186.659644 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -301.545202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.545202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.545202 (E_RNA) where: Base-Base interactions energy: -159.535 where: short stacking energy: -111.103 Base-Backbone interact. energy: -0.652 local terms energy: -141.357800 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -8.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -241.606558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.606558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.606558 (E_RNA) where: Base-Base interactions energy: -94.961 where: short stacking energy: -60.680 Base-Backbone interact. energy: -0.907 local terms energy: -145.738575 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -1.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -210.945920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.945920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.945920 (E_RNA) where: Base-Base interactions energy: -63.893 where: short stacking energy: -58.615 Base-Backbone interact. energy: 4.048 local terms energy: -151.100541 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -9.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -194.843144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.843144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.843144 (E_RNA) where: Base-Base interactions energy: -68.922 where: short stacking energy: -54.723 Base-Backbone interact. energy: 1.808 local terms energy: -127.729912 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: 8.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -748.736480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.736480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.736480 (E_RNA) where: Base-Base interactions energy: -521.314 where: short stacking energy: -212.726 Base-Backbone interact. energy: -1.208 local terms energy: -226.214397 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -57.054 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: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -775.402928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.402928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.402928 (E_RNA) where: Base-Base interactions energy: -531.911 where: short stacking energy: -221.308 Base-Backbone interact. energy: 1.258 local terms energy: -244.750264 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -53.526 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -68.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -687.843003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.843003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.843003 (E_RNA) where: Base-Base interactions energy: -447.646 where: short stacking energy: -213.523 Base-Backbone interact. energy: -1.477 local terms energy: -238.719861 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -68.853 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: 67 Temperature: 1.050000 Total energy: -605.478918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.478918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.478918 (E_RNA) where: Base-Base interactions energy: -379.930 where: short stacking energy: -165.108 Base-Backbone interact. energy: -1.725 local terms energy: -223.824445 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -32.116 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: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -507.214744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.214744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.214744 (E_RNA) where: Base-Base interactions energy: -323.676 where: short stacking energy: -142.362 Base-Backbone interact. energy: -1.023 local terms energy: -182.515778 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -462.947103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.947103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.947103 (E_RNA) where: Base-Base interactions energy: -265.626 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.111 local terms energy: -197.209713 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -315.770309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.770309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.770309 (E_RNA) where: Base-Base interactions energy: -156.724 where: short stacking energy: -107.096 Base-Backbone interact. energy: 0.419 local terms energy: -159.464463 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -220.866457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.866457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.866457 (E_RNA) where: Base-Base interactions energy: -86.196 where: short stacking energy: -80.233 Base-Backbone interact. energy: 0.956 local terms energy: -135.625757 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -0.775 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: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -218.767768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.767768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.767768 (E_RNA) where: Base-Base interactions energy: -91.501 where: short stacking energy: -71.572 Base-Backbone interact. energy: -0.525 local terms energy: -126.741962 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -4.680 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: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -183.818595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.818595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.818595 (E_RNA) where: Base-Base interactions energy: -52.296 where: short stacking energy: -52.441 Base-Backbone interact. energy: -0.172 local terms energy: -131.350803 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: 9.846 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: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -751.775543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.775543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.775543 (E_RNA) where: Base-Base interactions energy: -518.167 where: short stacking energy: -211.095 Base-Backbone interact. energy: -1.376 local terms energy: -232.233339 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -55.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -741.192821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.192821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.192821 (E_RNA) where: Base-Base interactions energy: -515.369 where: short stacking energy: -217.632 Base-Backbone interact. energy: 0.800 local terms energy: -226.623376 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -65.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -685.800711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.800711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.800711 (E_RNA) where: Base-Base interactions energy: -452.192 where: short stacking energy: -215.669 Base-Backbone interact. energy: -0.351 local terms energy: -233.257371 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -70.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -633.000862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.000862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.000862 (E_RNA) where: Base-Base interactions energy: -418.623 where: short stacking energy: -191.838 Base-Backbone interact. energy: -1.149 local terms energy: -213.228919 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -526.081075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.081075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.081075 (E_RNA) where: Base-Base interactions energy: -333.321 where: short stacking energy: -142.461 Base-Backbone interact. energy: -1.085 local terms energy: -191.674577 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -50.359 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -458.373965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.373965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.373965 (E_RNA) where: Base-Base interactions energy: -265.417 where: short stacking energy: -142.318 Base-Backbone interact. energy: -0.334 local terms energy: -192.623487 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -334.691105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.691105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.691105 (E_RNA) where: Base-Base interactions energy: -158.469 where: short stacking energy: -111.977 Base-Backbone interact. energy: -0.300 local terms energy: -175.921840 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -22.583 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: 68 Temperature: 1.250000 Total energy: -245.337435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.337435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.337435 (E_RNA) where: Base-Base interactions energy: -109.321 where: short stacking energy: -80.911 Base-Backbone interact. energy: -1.123 local terms energy: -134.893591 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: 3.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -221.129024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.129024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.129024 (E_RNA) where: Base-Base interactions energy: -78.602 where: short stacking energy: -76.106 Base-Backbone interact. energy: 0.285 local terms energy: -142.812154 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -2.269 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: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -236.518526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.518526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.518526 (E_RNA) where: Base-Base interactions energy: -96.730 where: short stacking energy: -54.756 Base-Backbone interact. energy: -0.793 local terms energy: -138.995564 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: 1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -753.708475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.708475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.708475 (E_RNA) where: Base-Base interactions energy: -522.161 where: short stacking energy: -217.640 Base-Backbone interact. energy: 2.502 local terms energy: -234.049671 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -60.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -683.655133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.655133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.655133 (E_RNA) where: Base-Base interactions energy: -456.671 where: short stacking energy: -217.601 Base-Backbone interact. energy: -0.947 local terms energy: -226.037517 where: bonds (distance) C4'-P energy: -49.219 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -66.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -712.651866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.651866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.651866 (E_RNA) where: Base-Base interactions energy: -489.665 where: short stacking energy: -208.467 Base-Backbone interact. energy: -2.269 local terms energy: -220.717874 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -62.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -600.945690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.945690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.945690 (E_RNA) where: Base-Base interactions energy: -381.713 where: short stacking energy: -176.931 Base-Backbone interact. energy: -1.131 local terms energy: -218.101735 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -55.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -542.336951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.336951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.336951 (E_RNA) where: Base-Base interactions energy: -346.706 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.693 local terms energy: -194.938302 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -40.782 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: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -481.270789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.270789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.270789 (E_RNA) where: Base-Base interactions energy: -294.267 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.852 local terms energy: -186.152488 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -336.595079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.595079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.595079 (E_RNA) where: Base-Base interactions energy: -172.497 where: short stacking energy: -109.288 Base-Backbone interact. energy: -0.352 local terms energy: -163.746349 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -17.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -239.163204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.163204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.163204 (E_RNA) where: Base-Base interactions energy: -80.495 where: short stacking energy: -70.824 Base-Backbone interact. energy: -0.372 local terms energy: -158.295733 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -0.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -196.272267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.272267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.272267 (E_RNA) where: Base-Base interactions energy: -73.853 where: short stacking energy: -69.809 Base-Backbone interact. energy: -0.154 local terms energy: -122.264961 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -5.982 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: 69 Temperature: 1.350000 Total energy: -209.976892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.976892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.976892 (E_RNA) where: Base-Base interactions energy: -87.959 where: short stacking energy: -87.747 Base-Backbone interact. energy: -0.042 local terms energy: -121.976363 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: 0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -757.041564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.041564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.041564 (E_RNA) where: Base-Base interactions energy: -531.172 where: short stacking energy: -211.836 Base-Backbone interact. energy: -0.452 local terms energy: -225.416739 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -58.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -718.544920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.544920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.544920 (E_RNA) where: Base-Base interactions energy: -458.318 where: short stacking energy: -226.923 Base-Backbone interact. energy: -0.698 local terms energy: -259.529033 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -78.266 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: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -724.648051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.648051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.648051 (E_RNA) where: Base-Base interactions energy: -500.703 where: short stacking energy: -214.949 Base-Backbone interact. energy: -0.758 local terms energy: -223.187554 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -65.005 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: 70 Temperature: 1.050000 Total energy: -605.222861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.222861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.222861 (E_RNA) where: Base-Base interactions energy: -402.036 where: short stacking energy: -172.450 Base-Backbone interact. energy: -1.210 local terms energy: -201.977739 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -539.397543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.397543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.397543 (E_RNA) where: Base-Base interactions energy: -338.966 where: short stacking energy: -155.320 Base-Backbone interact. energy: -1.832 local terms energy: -198.599279 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -43.091 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: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -474.695308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.695308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.695308 (E_RNA) where: Base-Base interactions energy: -291.130 where: short stacking energy: -151.227 Base-Backbone interact. energy: -0.490 local terms energy: -183.075672 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -330.393568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.393568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.393568 (E_RNA) where: Base-Base interactions energy: -179.539 where: short stacking energy: -91.314 Base-Backbone interact. energy: 3.786 local terms energy: -154.640602 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -10.013 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: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -220.134554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.134554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.134554 (E_RNA) where: Base-Base interactions energy: -71.645 where: short stacking energy: -51.548 Base-Backbone interact. energy: -1.202 local terms energy: -147.287714 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -3.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -207.659550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.659550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.659550 (E_RNA) where: Base-Base interactions energy: -68.336 where: short stacking energy: -60.950 Base-Backbone interact. energy: -0.699 local terms energy: -138.624042 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: 9.577 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: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -211.039742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.039742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.039742 (E_RNA) where: Base-Base interactions energy: -71.336 where: short stacking energy: -63.593 Base-Backbone interact. energy: -0.914 local terms energy: -138.790564 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: 6.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -762.448059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.448059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.448059 (E_RNA) where: Base-Base interactions energy: -538.705 where: short stacking energy: -218.624 Base-Backbone interact. energy: -1.311 local terms energy: -222.431666 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -60.786 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: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -730.168891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.168891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.168891 (E_RNA) where: Base-Base interactions energy: -498.217 where: short stacking energy: -215.036 Base-Backbone interact. energy: 0.568 local terms energy: -232.519594 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -62.999 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: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -671.459495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.459495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.459495 (E_RNA) where: Base-Base interactions energy: -423.997 where: short stacking energy: -221.829 Base-Backbone interact. energy: -0.623 local terms energy: -246.838638 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -72.508 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: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -609.889587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.889587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.889587 (E_RNA) where: Base-Base interactions energy: -397.871 where: short stacking energy: -179.254 Base-Backbone interact. energy: -0.631 local terms energy: -211.386974 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -49.451 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: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -573.372406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.372406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.372406 (E_RNA) where: Base-Base interactions energy: -361.632 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.726 local terms energy: -211.013945 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -48.968 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: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -466.403308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.403308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.403308 (E_RNA) where: Base-Base interactions energy: -277.459 where: short stacking energy: -140.915 Base-Backbone interact. energy: 0.409 local terms energy: -189.353394 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -369.412308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.412308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.412308 (E_RNA) where: Base-Base interactions energy: -222.248 where: short stacking energy: -111.838 Base-Backbone interact. energy: -0.100 local terms energy: -147.064865 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -8.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -238.242821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.242821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.242821 (E_RNA) where: Base-Base interactions energy: -97.481 where: short stacking energy: -77.977 Base-Backbone interact. energy: 1.253 local terms energy: -142.014316 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -201.976699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.976699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.976699 (E_RNA) where: Base-Base interactions energy: -66.392 where: short stacking energy: -57.598 Base-Backbone interact. energy: 0.145 local terms energy: -135.729969 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: 6.281 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: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -191.920496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.920496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.920496 (E_RNA) where: Base-Base interactions energy: -72.619 where: short stacking energy: -66.641 Base-Backbone interact. energy: 4.957 local terms energy: -124.259195 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: 9.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -766.372103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.372103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.372103 (E_RNA) where: Base-Base interactions energy: -537.777 where: short stacking energy: -213.110 Base-Backbone interact. energy: -2.578 local terms energy: -226.017841 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -61.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -732.125086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.125086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.125086 (E_RNA) where: Base-Base interactions energy: -499.254 where: short stacking energy: -213.205 Base-Backbone interact. energy: -2.469 local terms energy: -230.401801 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -54.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -700.368159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.368159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.368159 (E_RNA) where: Base-Base interactions energy: -457.396 where: short stacking energy: -220.811 Base-Backbone interact. energy: -0.729 local terms energy: -242.243388 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -70.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -618.797351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.797351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.797351 (E_RNA) where: Base-Base interactions energy: -405.378 where: short stacking energy: -193.467 Base-Backbone interact. energy: -1.511 local terms energy: -211.907866 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -30.106 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: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -518.654040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.654040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.654040 (E_RNA) where: Base-Base interactions energy: -315.722 where: short stacking energy: -147.891 Base-Backbone interact. energy: -1.106 local terms energy: -201.826571 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -44.902 tors. eta vs tors. theta energy: -33.822 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: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -477.090986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.090986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.090986 (E_RNA) where: Base-Base interactions energy: -306.427 where: short stacking energy: -150.665 Base-Backbone interact. energy: -0.424 local terms energy: -170.240332 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -30.062 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: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -347.564593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.564593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.564593 (E_RNA) where: Base-Base interactions energy: -192.136 where: short stacking energy: -105.099 Base-Backbone interact. energy: -2.037 local terms energy: -153.391209 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -12.036 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: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -308.033449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.033449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.033449 (E_RNA) where: Base-Base interactions energy: -156.563 where: short stacking energy: -81.900 Base-Backbone interact. energy: -0.892 local terms energy: -150.577926 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -224.172999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.172999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.172999 (E_RNA) where: Base-Base interactions energy: -85.866 where: short stacking energy: -64.234 Base-Backbone interact. energy: -0.678 local terms energy: -137.629515 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -200.137230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.137230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.137230 (E_RNA) where: Base-Base interactions energy: -64.488 where: short stacking energy: -58.301 Base-Backbone interact. energy: 0.460 local terms energy: -136.109346 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: 9.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -761.150752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.150752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.150752 (E_RNA) where: Base-Base interactions energy: -525.244 where: short stacking energy: -211.347 Base-Backbone interact. energy: 0.463 local terms energy: -236.370136 where: bonds (distance) C4'-P energy: -48.635 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -63.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -735.571158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.571158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.571158 (E_RNA) where: Base-Base interactions energy: -491.697 where: short stacking energy: -210.366 Base-Backbone interact. energy: -1.497 local terms energy: -242.377328 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -28.940 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: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -696.339283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.339283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.339283 (E_RNA) where: Base-Base interactions energy: -445.989 where: short stacking energy: -215.319 Base-Backbone interact. energy: -2.415 local terms energy: -247.934773 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -47.081 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -76.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -625.783402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.783402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.783402 (E_RNA) where: Base-Base interactions energy: -409.965 where: short stacking energy: -174.986 Base-Backbone interact. energy: 0.054 local terms energy: -215.872738 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -56.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -560.635081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.635081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.635081 (E_RNA) where: Base-Base interactions energy: -356.442 where: short stacking energy: -162.634 Base-Backbone interact. energy: -1.178 local terms energy: -203.015355 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -45.691 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: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -482.523448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.523448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.523448 (E_RNA) where: Base-Base interactions energy: -296.892 where: short stacking energy: -152.538 Base-Backbone interact. energy: -1.358 local terms energy: -184.274236 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -407.782799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.782799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.782799 (E_RNA) where: Base-Base interactions energy: -235.081 where: short stacking energy: -115.183 Base-Backbone interact. energy: 0.684 local terms energy: -173.385302 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -26.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -266.894523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.894523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.894523 (E_RNA) where: Base-Base interactions energy: -125.388 where: short stacking energy: -72.611 Base-Backbone interact. energy: -0.947 local terms energy: -140.559572 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -24.258 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: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -220.187741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.187741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.187741 (E_RNA) where: Base-Base interactions energy: -72.619 where: short stacking energy: -66.079 Base-Backbone interact. energy: -0.371 local terms energy: -147.197314 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -4.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -183.004292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.004292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.004292 (E_RNA) where: Base-Base interactions energy: -64.419 where: short stacking energy: -50.543 Base-Backbone interact. energy: -1.510 local terms energy: -117.075780 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: 6.608 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: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -760.406255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.406255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.406255 (E_RNA) where: Base-Base interactions energy: -519.265 where: short stacking energy: -209.194 Base-Backbone interact. energy: -2.484 local terms energy: -238.657542 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -61.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -749.327245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.327245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.327245 (E_RNA) where: Base-Base interactions energy: -514.812 where: short stacking energy: -224.438 Base-Backbone interact. energy: -0.560 local terms energy: -233.955252 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -33.387 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: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -693.381886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.381886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.381886 (E_RNA) where: Base-Base interactions energy: -447.640 where: short stacking energy: -225.888 Base-Backbone interact. energy: -1.576 local terms energy: -244.165633 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -71.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -571.781073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.781073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.781073 (E_RNA) where: Base-Base interactions energy: -362.617 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.957 local terms energy: -208.206524 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -44.522 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: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -550.309211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.309211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.309211 (E_RNA) where: Base-Base interactions energy: -357.813 where: short stacking energy: -172.255 Base-Backbone interact. energy: -0.028 local terms energy: -192.468546 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -41.807 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: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -496.239076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.239076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.239076 (E_RNA) where: Base-Base interactions energy: -301.671 where: short stacking energy: -166.506 Base-Backbone interact. energy: -1.852 local terms energy: -192.715750 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -404.596341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.596341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.596341 (E_RNA) where: Base-Base interactions energy: -232.355 where: short stacking energy: -107.676 Base-Backbone interact. energy: -0.578 local terms energy: -171.663942 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -17.844 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: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -240.617055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.617055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.617055 (E_RNA) where: Base-Base interactions energy: -91.569 where: short stacking energy: -76.678 Base-Backbone interact. energy: -0.418 local terms energy: -148.630264 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -6.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -209.068614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.068614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.068614 (E_RNA) where: Base-Base interactions energy: -74.585 where: short stacking energy: -51.955 Base-Backbone interact. energy: 1.884 local terms energy: -136.368375 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: 1.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -206.771218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.771218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.771218 (E_RNA) where: Base-Base interactions energy: -64.786 where: short stacking energy: -56.750 Base-Backbone interact. energy: 1.088 local terms energy: -143.072956 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -5.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -754.468749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.468749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.468749 (E_RNA) where: Base-Base interactions energy: -514.336 where: short stacking energy: -201.514 Base-Backbone interact. energy: 0.941 local terms energy: -241.073944 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -62.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -741.370173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.370173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.370173 (E_RNA) where: Base-Base interactions energy: -502.286 where: short stacking energy: -213.399 Base-Backbone interact. energy: -1.374 local terms energy: -237.710917 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -70.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -660.655888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.655888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.655888 (E_RNA) where: Base-Base interactions energy: -439.674 where: short stacking energy: -201.024 Base-Backbone interact. energy: -2.387 local terms energy: -218.594403 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -65.546 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: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -581.810946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.810946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.810946 (E_RNA) where: Base-Base interactions energy: -383.401 where: short stacking energy: -165.325 Base-Backbone interact. energy: 2.334 local terms energy: -200.743422 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -54.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -569.472192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.472192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.472192 (E_RNA) where: Base-Base interactions energy: -369.014 where: short stacking energy: -172.388 Base-Backbone interact. energy: -1.559 local terms energy: -198.898762 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -487.182330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.182330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.182330 (E_RNA) where: Base-Base interactions energy: -297.932 where: short stacking energy: -156.032 Base-Backbone interact. energy: 3.788 local terms energy: -193.038817 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -377.616508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.616508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.616508 (E_RNA) where: Base-Base interactions energy: -213.330 where: short stacking energy: -101.346 Base-Backbone interact. energy: -0.329 local terms energy: -163.957326 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -15.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -239.216816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.216816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.216816 (E_RNA) where: Base-Base interactions energy: -93.767 where: short stacking energy: -82.859 Base-Backbone interact. energy: -1.034 local terms energy: -144.415116 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -5.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -226.022811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.022811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.022811 (E_RNA) where: Base-Base interactions energy: -87.094 where: short stacking energy: -76.397 Base-Backbone interact. energy: 1.098 local terms energy: -140.027481 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -7.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -218.131354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.131354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.131354 (E_RNA) where: Base-Base interactions energy: -81.144 where: short stacking energy: -57.646 Base-Backbone interact. energy: -1.006 local terms energy: -135.981370 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -757.066849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.066849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.066849 (E_RNA) where: Base-Base interactions energy: -530.164 where: short stacking energy: -214.944 Base-Backbone interact. energy: -0.529 local terms energy: -226.373548 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -62.473 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: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -746.882312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.882312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.882312 (E_RNA) where: Base-Base interactions energy: -512.890 where: short stacking energy: -220.114 Base-Backbone interact. energy: 4.959 local terms energy: -238.950848 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -65.925 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: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -670.642442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.642442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.642442 (E_RNA) where: Base-Base interactions energy: -436.776 where: short stacking energy: -206.103 Base-Backbone interact. energy: -1.587 local terms energy: -232.279343 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -67.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -593.494616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.494616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.494616 (E_RNA) where: Base-Base interactions energy: -390.133 where: short stacking energy: -184.901 Base-Backbone interact. energy: 0.049 local terms energy: -203.410971 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -55.865 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: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -584.438897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.438897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.438897 (E_RNA) where: Base-Base interactions energy: -375.786 where: short stacking energy: -179.106 Base-Backbone interact. energy: -0.787 local terms energy: -207.865551 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -46.535 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: 76 Temperature: 1.150000 Total energy: -482.320745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.320745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.320745 (E_RNA) where: Base-Base interactions energy: -288.500 where: short stacking energy: -145.447 Base-Backbone interact. energy: -0.529 local terms energy: -193.291712 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -30.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -354.249900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.249900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.249900 (E_RNA) where: Base-Base interactions energy: -203.511 where: short stacking energy: -109.978 Base-Backbone interact. energy: 0.319 local terms energy: -151.057322 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -16.604 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: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -252.995481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.995481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.995481 (E_RNA) where: Base-Base interactions energy: -114.835 where: short stacking energy: -81.821 Base-Backbone interact. energy: 2.287 local terms energy: -140.447193 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -3.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -214.871658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.871658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.871658 (E_RNA) where: Base-Base interactions energy: -79.796 where: short stacking energy: -53.093 Base-Backbone interact. energy: -0.070 local terms energy: -135.005046 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: 5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -201.019736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.019736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.019736 (E_RNA) where: Base-Base interactions energy: -65.776 where: short stacking energy: -47.955 Base-Backbone interact. energy: -2.061 local terms energy: -133.183490 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: 10.105 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: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -760.612265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.612265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.612265 (E_RNA) where: Base-Base interactions energy: -526.343 where: short stacking energy: -215.927 Base-Backbone interact. energy: -0.167 local terms energy: -234.102688 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -63.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -743.435722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.435722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.435722 (E_RNA) where: Base-Base interactions energy: -505.763 where: short stacking energy: -222.959 Base-Backbone interact. energy: -1.602 local terms energy: -236.070114 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -68.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -678.075550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.075550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.075550 (E_RNA) where: Base-Base interactions energy: -445.441 where: short stacking energy: -198.002 Base-Backbone interact. energy: -0.873 local terms energy: -231.761228 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -63.630 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: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -613.758416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.758416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.758416 (E_RNA) where: Base-Base interactions energy: -418.532 where: short stacking energy: -182.616 Base-Backbone interact. energy: 0.255 local terms energy: -195.480944 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -575.133486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.133486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.133486 (E_RNA) where: Base-Base interactions energy: -364.633 where: short stacking energy: -184.746 Base-Backbone interact. energy: -0.488 local terms energy: -210.012399 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -449.429591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.429591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.429591 (E_RNA) where: Base-Base interactions energy: -268.815 where: short stacking energy: -140.153 Base-Backbone interact. energy: -1.606 local terms energy: -179.007823 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -394.249503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.249503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.249503 (E_RNA) where: Base-Base interactions energy: -217.232 where: short stacking energy: -113.951 Base-Backbone interact. energy: -1.541 local terms energy: -175.476946 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -211.022710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.022710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.022710 (E_RNA) where: Base-Base interactions energy: -67.515 where: short stacking energy: -60.617 Base-Backbone interact. energy: -0.641 local terms energy: -142.866224 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: 2.804 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: 77 Temperature: 1.300000 Total energy: -200.640390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.640390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.640390 (E_RNA) where: Base-Base interactions energy: -72.801 where: short stacking energy: -66.477 Base-Backbone interact. energy: 0.974 local terms energy: -128.813218 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -3.367 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: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -200.795821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.795821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.795821 (E_RNA) where: Base-Base interactions energy: -61.134 where: short stacking energy: -48.145 Base-Backbone interact. energy: -1.267 local terms energy: -138.394900 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: 5.171 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: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -758.028766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.028766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.028766 (E_RNA) where: Base-Base interactions energy: -513.403 where: short stacking energy: -233.582 Base-Backbone interact. energy: 0.003 local terms energy: -244.628808 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -70.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -750.145749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.145749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.145749 (E_RNA) where: Base-Base interactions energy: -512.025 where: short stacking energy: -191.799 Base-Backbone interact. energy: -1.223 local terms energy: -236.897392 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -51.454 flat angles P-C4'-P energy: -27.804 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: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -707.880403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.880403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.880403 (E_RNA) where: Base-Base interactions energy: -453.241 where: short stacking energy: -230.470 Base-Backbone interact. energy: -0.707 local terms energy: -253.932177 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -73.265 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: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -640.139715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.139715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.139715 (E_RNA) where: Base-Base interactions energy: -411.740 where: short stacking energy: -187.967 Base-Backbone interact. energy: -1.506 local terms energy: -226.894057 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -59.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -550.082736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.082736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.082736 (E_RNA) where: Base-Base interactions energy: -357.129 where: short stacking energy: -180.907 Base-Backbone interact. energy: 0.737 local terms energy: -193.691186 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -48.341 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: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -457.199827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.199827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.199827 (E_RNA) where: Base-Base interactions energy: -274.680 where: short stacking energy: -138.309 Base-Backbone interact. energy: -0.853 local terms energy: -181.666338 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -362.029194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.029194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.029194 (E_RNA) where: Base-Base interactions energy: -210.832 where: short stacking energy: -89.249 Base-Backbone interact. energy: 0.229 local terms energy: -151.426320 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -3.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -225.587874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.587874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.587874 (E_RNA) where: Base-Base interactions energy: -80.246 where: short stacking energy: -70.304 Base-Backbone interact. energy: 1.341 local terms energy: -146.682642 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -204.943734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.943734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.943734 (E_RNA) where: Base-Base interactions energy: -65.050 where: short stacking energy: -47.618 Base-Backbone interact. energy: 0.181 local terms energy: -140.074673 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: 9.664 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: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -190.338712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.338712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.338712 (E_RNA) where: Base-Base interactions energy: -55.834 where: short stacking energy: -43.582 Base-Backbone interact. energy: -0.497 local terms energy: -134.007635 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: 6.823 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: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -752.935979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.935979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.935979 (E_RNA) where: Base-Base interactions energy: -512.241 where: short stacking energy: -224.569 Base-Backbone interact. energy: -0.906 local terms energy: -239.789407 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -69.395 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: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -736.197136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.197136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.197136 (E_RNA) where: Base-Base interactions energy: -506.725 where: short stacking energy: -207.668 Base-Backbone interact. energy: 0.320 local terms energy: -229.792851 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -56.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -678.671692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.671692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.671692 (E_RNA) where: Base-Base interactions energy: -439.959 where: short stacking energy: -214.238 Base-Backbone interact. energy: 0.416 local terms energy: -239.128596 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -33.186 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: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -613.548261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.548261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.548261 (E_RNA) where: Base-Base interactions energy: -380.525 where: short stacking energy: -183.847 Base-Backbone interact. energy: -0.230 local terms energy: -232.792688 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -63.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -554.278420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.278420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.278420 (E_RNA) where: Base-Base interactions energy: -357.030 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.369 local terms energy: -196.879481 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -48.696 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: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -475.542773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.542773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.542773 (E_RNA) where: Base-Base interactions energy: -286.575 where: short stacking energy: -151.098 Base-Backbone interact. energy: -0.157 local terms energy: -188.810934 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -385.132639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.132639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.132639 (E_RNA) where: Base-Base interactions energy: -228.788 where: short stacking energy: -116.451 Base-Backbone interact. energy: -1.211 local terms energy: -155.133736 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -217.711644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.711644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.711644 (E_RNA) where: Base-Base interactions energy: -73.712 where: short stacking energy: -72.827 Base-Backbone interact. energy: -0.676 local terms energy: -143.323070 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: 2.179 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: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -205.177997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.177997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.177997 (E_RNA) where: Base-Base interactions energy: -84.440 where: short stacking energy: -80.123 Base-Backbone interact. energy: 0.069 local terms energy: -120.806602 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -17.023 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: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -204.510094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.510094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.510094 (E_RNA) where: Base-Base interactions energy: -92.654 where: short stacking energy: -60.958 Base-Backbone interact. energy: 5.653 local terms energy: -117.508847 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: 4.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -743.808186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.808186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.808186 (E_RNA) where: Base-Base interactions energy: -495.829 where: short stacking energy: -199.056 Base-Backbone interact. energy: -2.179 local terms energy: -245.800085 where: bonds (distance) C4'-P energy: -50.166 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -38.900 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: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -743.285245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.285245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.285245 (E_RNA) where: Base-Base interactions energy: -499.108 where: short stacking energy: -221.931 Base-Backbone interact. energy: -1.593 local terms energy: -242.584189 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -66.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -665.576863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.576863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.576863 (E_RNA) where: Base-Base interactions energy: -445.240 where: short stacking energy: -216.299 Base-Backbone interact. energy: 0.115 local terms energy: -220.452432 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -66.614 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: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -613.181951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.181951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.181951 (E_RNA) where: Base-Base interactions energy: -394.855 where: short stacking energy: -187.910 Base-Backbone interact. energy: -1.576 local terms energy: -216.750705 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -531.690447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.690447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.690447 (E_RNA) where: Base-Base interactions energy: -338.752 where: short stacking energy: -156.028 Base-Backbone interact. energy: -0.698 local terms energy: -192.240358 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -32.731 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: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -462.635805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.635805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.635805 (E_RNA) where: Base-Base interactions energy: -275.274 where: short stacking energy: -149.598 Base-Backbone interact. energy: -3.819 local terms energy: -183.542513 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -384.166604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.166604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.166604 (E_RNA) where: Base-Base interactions energy: -227.922 where: short stacking energy: -111.644 Base-Backbone interact. energy: 3.935 local terms energy: -160.179015 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -239.392289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.392289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.392289 (E_RNA) where: Base-Base interactions energy: -90.741 where: short stacking energy: -79.386 Base-Backbone interact. energy: 0.210 local terms energy: -148.861533 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -12.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -233.701686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.701686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.701686 (E_RNA) where: Base-Base interactions energy: -97.121 where: short stacking energy: -50.617 Base-Backbone interact. energy: -1.491 local terms energy: -135.090365 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: 4.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -186.828273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.828273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.828273 (E_RNA) where: Base-Base interactions energy: -55.409 where: short stacking energy: -53.225 Base-Backbone interact. energy: -0.748 local terms energy: -130.671409 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -4.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -748.241302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.241302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.241302 (E_RNA) where: Base-Base interactions energy: -505.347 where: short stacking energy: -194.505 Base-Backbone interact. energy: 1.672 local terms energy: -244.566560 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -64.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -746.448921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.448921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.448921 (E_RNA) where: Base-Base interactions energy: -496.401 where: short stacking energy: -216.541 Base-Backbone interact. energy: -0.561 local terms energy: -249.487091 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -73.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -677.520816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.520816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.520816 (E_RNA) where: Base-Base interactions energy: -437.363 where: short stacking energy: -212.070 Base-Backbone interact. energy: -0.009 local terms energy: -240.149693 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -51.331 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -70.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -627.862812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.862812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.862812 (E_RNA) where: Base-Base interactions energy: -417.929 where: short stacking energy: -193.090 Base-Backbone interact. energy: 0.099 local terms energy: -210.032660 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -528.332763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.332763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.332763 (E_RNA) where: Base-Base interactions energy: -329.398 where: short stacking energy: -164.957 Base-Backbone interact. energy: -1.359 local terms energy: -197.576028 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -48.872 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -491.302294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.302294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.302294 (E_RNA) where: Base-Base interactions energy: -309.275 where: short stacking energy: -142.782 Base-Backbone interact. energy: -1.422 local terms energy: -180.604690 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -29.846 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: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -392.150131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.150131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.150131 (E_RNA) where: Base-Base interactions energy: -212.205 where: short stacking energy: -118.284 Base-Backbone interact. energy: -0.749 local terms energy: -179.197073 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -25.416 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: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -247.662776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.662776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.662776 (E_RNA) where: Base-Base interactions energy: -99.972 where: short stacking energy: -78.177 Base-Backbone interact. energy: 0.487 local terms energy: -148.177953 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -13.288 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: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -207.900051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.900051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.900051 (E_RNA) where: Base-Base interactions energy: -78.205 where: short stacking energy: -68.536 Base-Backbone interact. energy: -0.973 local terms energy: -128.722093 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: 2.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -211.490488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.490488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.490488 (E_RNA) where: Base-Base interactions energy: -78.786 where: short stacking energy: -60.034 Base-Backbone interact. energy: 0.776 local terms energy: -133.479907 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: 3.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -753.747494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.747494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.747494 (E_RNA) where: Base-Base interactions energy: -516.846 where: short stacking energy: -214.792 Base-Backbone interact. energy: -0.252 local terms energy: -236.649964 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -59.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -740.919742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.919742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.919742 (E_RNA) where: Base-Base interactions energy: -511.038 where: short stacking energy: -221.638 Base-Backbone interact. energy: 0.029 local terms energy: -229.910205 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -62.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -619.628774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.628774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.628774 (E_RNA) where: Base-Base interactions energy: -398.252 where: short stacking energy: -197.365 Base-Backbone interact. energy: 1.191 local terms energy: -222.567817 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -33.439 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: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -681.887814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.887814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.887814 (E_RNA) where: Base-Base interactions energy: -451.627 where: short stacking energy: -226.565 Base-Backbone interact. energy: -0.079 local terms energy: -230.182311 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -70.431 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: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -519.216839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.216839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.216839 (E_RNA) where: Base-Base interactions energy: -320.391 where: short stacking energy: -163.903 Base-Backbone interact. energy: -1.954 local terms energy: -196.872016 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -497.725580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.725580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.725580 (E_RNA) where: Base-Base interactions energy: -310.194 where: short stacking energy: -119.057 Base-Backbone interact. energy: 0.269 local terms energy: -187.800441 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -28.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -377.893167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.893167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.893167 (E_RNA) where: Base-Base interactions energy: -216.940 where: short stacking energy: -104.075 Base-Backbone interact. energy: -0.408 local terms energy: -160.544930 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -233.201977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.201977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.201977 (E_RNA) where: Base-Base interactions energy: -125.860 where: short stacking energy: -54.007 Base-Backbone interact. energy: -0.647 local terms energy: -106.694711 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: 8.522 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: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -199.964903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.964903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.964903 (E_RNA) where: Base-Base interactions energy: -71.426 where: short stacking energy: -59.229 Base-Backbone interact. energy: -0.371 local terms energy: -128.166931 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: 10.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -204.762687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.762687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.762687 (E_RNA) where: Base-Base interactions energy: -74.167 where: short stacking energy: -48.271 Base-Backbone interact. energy: 0.202 local terms energy: -130.797450 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: 6.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -759.927675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.927675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.927675 (E_RNA) where: Base-Base interactions energy: -510.114 where: short stacking energy: -228.686 Base-Backbone interact. energy: -0.275 local terms energy: -249.539285 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -71.985 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: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -739.904874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.904874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.904874 (E_RNA) where: Base-Base interactions energy: -515.876 where: short stacking energy: -207.952 Base-Backbone interact. energy: 1.384 local terms energy: -225.412679 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -62.577 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: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -622.526173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.526173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.526173 (E_RNA) where: Base-Base interactions energy: -399.425 where: short stacking energy: -185.252 Base-Backbone interact. energy: -2.037 local terms energy: -221.063755 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -58.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -674.592413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.592413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.592413 (E_RNA) where: Base-Base interactions energy: -441.914 where: short stacking energy: -210.742 Base-Backbone interact. energy: -0.655 local terms energy: -232.024136 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -69.309 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: 83 Temperature: 1.100000 Total energy: -521.637031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.637031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.637031 (E_RNA) where: Base-Base interactions energy: -326.027 where: short stacking energy: -169.132 Base-Backbone interact. energy: -0.745 local terms energy: -194.865260 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -39.106 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: 83 Temperature: 1.150000 Total energy: -388.063934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.063934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.063934 (E_RNA) where: Base-Base interactions energy: -221.795 where: short stacking energy: -126.390 Base-Backbone interact. energy: -0.301 local terms energy: -165.968542 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -18.244 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: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -436.523367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.523367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.523367 (E_RNA) where: Base-Base interactions energy: -266.645 where: short stacking energy: -116.745 Base-Backbone interact. energy: -0.105 local terms energy: -169.773734 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -22.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -219.432395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.432395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.432395 (E_RNA) where: Base-Base interactions energy: -88.271 where: short stacking energy: -80.591 Base-Backbone interact. energy: -0.603 local terms energy: -130.558061 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -9.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -220.790132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.790132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.790132 (E_RNA) where: Base-Base interactions energy: -89.573 where: short stacking energy: -47.450 Base-Backbone interact. energy: -1.904 local terms energy: -129.313647 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: 5.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -212.046537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.046537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.046537 (E_RNA) where: Base-Base interactions energy: -85.298 where: short stacking energy: -54.601 Base-Backbone interact. energy: 0.196 local terms energy: -126.944568 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: 5.382 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: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -759.455326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.455326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.455326 (E_RNA) where: Base-Base interactions energy: -509.947 where: short stacking energy: -223.873 Base-Backbone interact. energy: -1.219 local terms energy: -248.288745 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -55.821 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -64.119 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: 84 Temperature: 0.950000 Total energy: -746.267878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.267878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.267878 (E_RNA) where: Base-Base interactions energy: -523.842 where: short stacking energy: -209.716 Base-Backbone interact. energy: -2.245 local terms energy: -220.180355 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -31.655 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: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -673.594484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.594484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.594484 (E_RNA) where: Base-Base interactions energy: -440.653 where: short stacking energy: -216.640 Base-Backbone interact. energy: -0.175 local terms energy: -232.766161 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -68.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -634.372584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.372584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.372584 (E_RNA) where: Base-Base interactions energy: -426.513 where: short stacking energy: -186.360 Base-Backbone interact. energy: -0.381 local terms energy: -207.478289 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -54.860 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: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -511.320078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.320078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.320078 (E_RNA) where: Base-Base interactions energy: -304.023 where: short stacking energy: -148.703 Base-Backbone interact. energy: -0.876 local terms energy: -206.420815 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -399.247936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.247936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.247936 (E_RNA) where: Base-Base interactions energy: -228.586 where: short stacking energy: -138.650 Base-Backbone interact. energy: -0.742 local terms energy: -169.919859 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -28.763 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: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -442.541909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.541909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.541909 (E_RNA) where: Base-Base interactions energy: -270.451 where: short stacking energy: -128.056 Base-Backbone interact. energy: -1.163 local terms energy: -170.927618 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -23.723 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: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -223.998940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.998940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.998940 (E_RNA) where: Base-Base interactions energy: -98.515 where: short stacking energy: -84.265 Base-Backbone interact. energy: -1.324 local terms energy: -124.159987 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -5.598 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: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -217.778773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.778773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.778773 (E_RNA) where: Base-Base interactions energy: -77.831 where: short stacking energy: -56.409 Base-Backbone interact. energy: 0.385 local terms energy: -140.333114 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: 2.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -188.904183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.904183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.904183 (E_RNA) where: Base-Base interactions energy: -84.020 where: short stacking energy: -61.894 Base-Backbone interact. energy: 1.478 local terms energy: -106.361775 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: 4.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -755.628335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.628335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.628335 (E_RNA) where: Base-Base interactions energy: -509.898 where: short stacking energy: -231.741 Base-Backbone interact. energy: -0.772 local terms energy: -244.958549 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -67.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -743.264843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.264843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.264843 (E_RNA) where: Base-Base interactions energy: -518.695 where: short stacking energy: -202.056 Base-Backbone interact. energy: -1.899 local terms energy: -222.670461 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -62.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -665.322212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.322212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.322212 (E_RNA) where: Base-Base interactions energy: -424.402 where: short stacking energy: -208.402 Base-Backbone interact. energy: -4.428 local terms energy: -236.492233 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -72.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -640.777142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.777142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.777142 (E_RNA) where: Base-Base interactions energy: -418.631 where: short stacking energy: -189.049 Base-Backbone interact. energy: -1.070 local terms energy: -221.076221 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -57.602 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: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -505.041077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.041077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.041077 (E_RNA) where: Base-Base interactions energy: -296.430 where: short stacking energy: -154.487 Base-Backbone interact. energy: -0.861 local terms energy: -207.749619 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -48.078 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: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -431.003987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.003987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.003987 (E_RNA) where: Base-Base interactions energy: -258.172 where: short stacking energy: -120.140 Base-Backbone interact. energy: -0.438 local terms energy: -172.394055 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -375.718658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.718658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.718658 (E_RNA) where: Base-Base interactions energy: -201.091 where: short stacking energy: -106.009 Base-Backbone interact. energy: -0.800 local terms energy: -173.828528 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -234.813609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.813609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.813609 (E_RNA) where: Base-Base interactions energy: -97.449 where: short stacking energy: -71.440 Base-Backbone interact. energy: 0.094 local terms energy: -137.458329 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -6.408 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: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -217.033831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.033831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.033831 (E_RNA) where: Base-Base interactions energy: -80.366 where: short stacking energy: -59.612 Base-Backbone interact. energy: -0.562 local terms energy: -136.106357 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -5.218 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: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -191.268825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.268825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.268825 (E_RNA) where: Base-Base interactions energy: -53.573 where: short stacking energy: -48.736 Base-Backbone interact. energy: -0.618 local terms energy: -137.077943 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: 1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -757.638085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.638085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.638085 (E_RNA) where: Base-Base interactions energy: -526.919 where: short stacking energy: -236.911 Base-Backbone interact. energy: -0.428 local terms energy: -230.290948 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -71.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -718.627578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.627578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.627578 (E_RNA) where: Base-Base interactions energy: -481.070 where: short stacking energy: -192.981 Base-Backbone interact. energy: -0.506 local terms energy: -237.051572 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -64.610 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: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -674.394759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.394759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.394759 (E_RNA) where: Base-Base interactions energy: -434.385 where: short stacking energy: -223.186 Base-Backbone interact. energy: -0.009 local terms energy: -240.000529 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -53.669 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -71.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -610.341775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.341775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.341775 (E_RNA) where: Base-Base interactions energy: -392.379 where: short stacking energy: -173.470 Base-Backbone interact. energy: -2.133 local terms energy: -215.830220 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -57.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -516.285316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.285316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.285316 (E_RNA) where: Base-Base interactions energy: -312.492 where: short stacking energy: -173.344 Base-Backbone interact. energy: -0.343 local terms energy: -203.450409 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -413.133658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.133658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.133658 (E_RNA) where: Base-Base interactions energy: -259.438 where: short stacking energy: -105.830 Base-Backbone interact. energy: -0.547 local terms energy: -153.148643 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -18.235 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: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -378.857378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.857378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.857378 (E_RNA) where: Base-Base interactions energy: -201.838 where: short stacking energy: -102.474 Base-Backbone interact. energy: -0.589 local terms energy: -176.430324 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -23.605 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: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -213.958710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.958710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.958710 (E_RNA) where: Base-Base interactions energy: -85.352 where: short stacking energy: -71.374 Base-Backbone interact. energy: 1.494 local terms energy: -130.100442 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -1.653 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: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -233.105572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.105572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.105572 (E_RNA) where: Base-Base interactions energy: -76.741 where: short stacking energy: -65.873 Base-Backbone interact. energy: -0.323 local terms energy: -156.040974 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: 8.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -195.066926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.066926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.066926 (E_RNA) where: Base-Base interactions energy: -79.283 where: short stacking energy: -48.540 Base-Backbone interact. energy: -0.919 local terms energy: -114.864824 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: 1.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -756.133395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.133395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.133395 (E_RNA) where: Base-Base interactions energy: -513.957 where: short stacking energy: -233.088 Base-Backbone interact. energy: -0.122 local terms energy: -242.053564 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -55.791 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -71.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -695.486614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.486614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.486614 (E_RNA) where: Base-Base interactions energy: -462.126 where: short stacking energy: -212.089 Base-Backbone interact. energy: -0.342 local terms energy: -233.018890 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -65.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -677.458799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.458799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.458799 (E_RNA) where: Base-Base interactions energy: -464.472 where: short stacking energy: -191.062 Base-Backbone interact. energy: -2.679 local terms energy: -210.307563 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -52.904 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: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -626.572101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.572101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.572101 (E_RNA) where: Base-Base interactions energy: -411.430 where: short stacking energy: -190.568 Base-Backbone interact. energy: -1.152 local terms energy: -213.989640 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -56.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -513.972628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.972628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.972628 (E_RNA) where: Base-Base interactions energy: -322.559 where: short stacking energy: -167.533 Base-Backbone interact. energy: 0.627 local terms energy: -192.041341 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -454.332873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.332873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.332873 (E_RNA) where: Base-Base interactions energy: -274.396 where: short stacking energy: -119.441 Base-Backbone interact. energy: -2.232 local terms energy: -177.704718 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -28.038 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: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -385.197685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.197685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.197685 (E_RNA) where: Base-Base interactions energy: -239.280 where: short stacking energy: -109.066 Base-Backbone interact. energy: 0.178 local terms energy: -146.095176 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -15.222 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: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -231.848317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.848317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.848317 (E_RNA) where: Base-Base interactions energy: -77.308 where: short stacking energy: -77.308 Base-Backbone interact. energy: 0.578 local terms energy: -155.117635 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -10.158 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: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -205.540630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.540630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.540630 (E_RNA) where: Base-Base interactions energy: -66.118 where: short stacking energy: -63.594 Base-Backbone interact. energy: -0.682 local terms energy: -138.740080 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -0.443 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: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -214.647628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.647628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.647628 (E_RNA) where: Base-Base interactions energy: -100.111 where: short stacking energy: -66.756 Base-Backbone interact. energy: -1.300 local terms energy: -113.237408 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: 0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -756.671134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.671134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.671134 (E_RNA) where: Base-Base interactions energy: -521.422 where: short stacking energy: -233.889 Base-Backbone interact. energy: -0.722 local terms energy: -234.527335 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -72.335 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: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -685.338101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.338101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.338101 (E_RNA) where: Base-Base interactions energy: -444.364 where: short stacking energy: -226.478 Base-Backbone interact. energy: -2.074 local terms energy: -238.900021 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -71.733 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: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -692.023682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.023682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.023682 (E_RNA) where: Base-Base interactions energy: -480.387 where: short stacking energy: -198.883 Base-Backbone interact. energy: -0.442 local terms energy: -211.194014 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -50.945 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: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -604.777886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.777886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.777886 (E_RNA) where: Base-Base interactions energy: -389.627 where: short stacking energy: -172.155 Base-Backbone interact. energy: -0.069 local terms energy: -215.082295 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -515.484626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.484626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.484626 (E_RNA) where: Base-Base interactions energy: -323.964 where: short stacking energy: -153.213 Base-Backbone interact. energy: -1.840 local terms energy: -189.680613 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -41.068 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: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -431.126825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.126825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.126825 (E_RNA) where: Base-Base interactions energy: -248.887 where: short stacking energy: -126.276 Base-Backbone interact. energy: 3.820 local terms energy: -186.060071 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -32.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -365.942981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.942981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.942981 (E_RNA) where: Base-Base interactions energy: -200.803 where: short stacking energy: -119.758 Base-Backbone interact. energy: -0.319 local terms energy: -164.820894 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -23.460 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: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -235.676666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.676666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.676666 (E_RNA) where: Base-Base interactions energy: -92.123 where: short stacking energy: -72.501 Base-Backbone interact. energy: 1.352 local terms energy: -144.905038 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -7.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -210.585134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.585134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.585134 (E_RNA) where: Base-Base interactions energy: -90.282 where: short stacking energy: -84.031 Base-Backbone interact. energy: -0.500 local terms energy: -119.802799 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -3.748 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: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -194.327144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.327144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.327144 (E_RNA) where: Base-Base interactions energy: -59.540 where: short stacking energy: -53.235 Base-Backbone interact. energy: -1.211 local terms energy: -133.576212 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: 7.481 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: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -764.430619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.430619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.430619 (E_RNA) where: Base-Base interactions energy: -523.698 where: short stacking energy: -218.124 Base-Backbone interact. energy: -0.195 local terms energy: -240.537610 where: bonds (distance) C4'-P energy: -52.476 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -32.230 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: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -719.212989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.212989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.212989 (E_RNA) where: Base-Base interactions energy: -503.206 where: short stacking energy: -197.963 Base-Backbone interact. energy: -1.455 local terms energy: -214.551146 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -52.424 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: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -683.028325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.028325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.028325 (E_RNA) where: Base-Base interactions energy: -435.964 where: short stacking energy: -209.752 Base-Backbone interact. energy: -1.360 local terms energy: -245.704469 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -73.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -610.038158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.038158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.038158 (E_RNA) where: Base-Base interactions energy: -392.472 where: short stacking energy: -169.153 Base-Backbone interact. energy: -1.594 local terms energy: -215.972169 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -527.289152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.289152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.289152 (E_RNA) where: Base-Base interactions energy: -328.799 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.897 local terms energy: -197.593415 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -41.627 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: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -404.208749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.208749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.208749 (E_RNA) where: Base-Base interactions energy: -229.674 where: short stacking energy: -125.082 Base-Backbone interact. energy: -0.551 local terms energy: -173.984114 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -406.278350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.278350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.278350 (E_RNA) where: Base-Base interactions energy: -246.171 where: short stacking energy: -130.041 Base-Backbone interact. energy: -1.401 local terms energy: -158.706310 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -20.721 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: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -269.070382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.070382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.070382 (E_RNA) where: Base-Base interactions energy: -136.334 where: short stacking energy: -86.166 Base-Backbone interact. energy: -2.422 local terms energy: -130.315291 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -13.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -210.112155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.112155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.112155 (E_RNA) where: Base-Base interactions energy: -77.926 where: short stacking energy: -62.634 Base-Backbone interact. energy: -1.019 local terms energy: -131.166545 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -11.268 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: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -188.341420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.341420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.341420 (E_RNA) where: Base-Base interactions energy: -70.515 where: short stacking energy: -57.751 Base-Backbone interact. energy: -0.618 local terms energy: -117.208237 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -1.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -746.436851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.436851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.436851 (E_RNA) where: Base-Base interactions energy: -497.982 where: short stacking energy: -220.062 Base-Backbone interact. energy: 0.512 local terms energy: -248.966731 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -62.591 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: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -746.550360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.550360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.550360 (E_RNA) where: Base-Base interactions energy: -518.507 where: short stacking energy: -220.721 Base-Backbone interact. energy: -1.893 local terms energy: -226.149800 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -67.137 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: 90 Temperature: 1.000000 Total energy: -680.441259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.441259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.441259 (E_RNA) where: Base-Base interactions energy: -442.182 where: short stacking energy: -224.569 Base-Backbone interact. energy: -1.329 local terms energy: -236.930487 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -34.492 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: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -615.421127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.421127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.421127 (E_RNA) where: Base-Base interactions energy: -403.973 where: short stacking energy: -178.480 Base-Backbone interact. energy: -0.684 local terms energy: -210.763963 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -519.082352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.082352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.082352 (E_RNA) where: Base-Base interactions energy: -319.888 where: short stacking energy: -175.832 Base-Backbone interact. energy: -0.717 local terms energy: -198.477849 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -395.509160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.509160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.509160 (E_RNA) where: Base-Base interactions energy: -225.829 where: short stacking energy: -119.296 Base-Backbone interact. energy: 0.436 local terms energy: -170.116115 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -25.202 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: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -379.548746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.548746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.548746 (E_RNA) where: Base-Base interactions energy: -230.777 where: short stacking energy: -103.333 Base-Backbone interact. energy: -1.078 local terms energy: -147.694052 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -20.877 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: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -293.919446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.919446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.919446 (E_RNA) where: Base-Base interactions energy: -143.097 where: short stacking energy: -91.808 Base-Backbone interact. energy: -0.577 local terms energy: -150.245767 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -21.833 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: 90 Temperature: 1.300000 Total energy: -209.432001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.432001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.432001 (E_RNA) where: Base-Base interactions energy: -75.547 where: short stacking energy: -64.432 Base-Backbone interact. energy: 0.518 local terms energy: -134.403117 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: 9.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -190.092921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.092921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.092921 (E_RNA) where: Base-Base interactions energy: -63.131 where: short stacking energy: -50.493 Base-Backbone interact. energy: -0.737 local terms energy: -126.225161 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: 3.863 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: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -730.443905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.443905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.443905 (E_RNA) where: Base-Base interactions energy: -498.912 where: short stacking energy: -213.766 Base-Backbone interact. energy: -0.203 local terms energy: -231.328890 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -41.160 tors. eta vs tors. theta energy: -58.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -745.641197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.641197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.641197 (E_RNA) where: Base-Base interactions energy: -521.495 where: short stacking energy: -195.710 Base-Backbone interact. energy: -2.426 local terms energy: -221.720307 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -60.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -667.463502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.463502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.463502 (E_RNA) where: Base-Base interactions energy: -435.358 where: short stacking energy: -211.505 Base-Backbone interact. energy: -0.110 local terms energy: -231.996222 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -66.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -620.364501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.364501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.364501 (E_RNA) where: Base-Base interactions energy: -418.698 where: short stacking energy: -184.795 Base-Backbone interact. energy: -0.438 local terms energy: -201.228370 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -55.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -520.489140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.489140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.489140 (E_RNA) where: Base-Base interactions energy: -320.950 where: short stacking energy: -166.769 Base-Backbone interact. energy: -1.981 local terms energy: -197.558450 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -40.078 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: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -423.817431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.817431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.817431 (E_RNA) where: Base-Base interactions energy: -247.182 where: short stacking energy: -111.587 Base-Backbone interact. energy: -1.934 local terms energy: -174.701302 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -27.695 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: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -387.989150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.989150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.989150 (E_RNA) where: Base-Base interactions energy: -219.441 where: short stacking energy: -110.349 Base-Backbone interact. energy: -0.137 local terms energy: -168.411418 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -12.967 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: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -272.331747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.331747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.331747 (E_RNA) where: Base-Base interactions energy: -128.457 where: short stacking energy: -74.833 Base-Backbone interact. energy: -0.150 local terms energy: -143.724368 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -6.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -214.153434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.153434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.153434 (E_RNA) where: Base-Base interactions energy: -71.555 where: short stacking energy: -49.889 Base-Backbone interact. energy: -0.240 local terms energy: -142.358215 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -0.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -229.680535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.680535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.680535 (E_RNA) where: Base-Base interactions energy: -105.193 where: short stacking energy: -75.728 Base-Backbone interact. energy: -0.829 local terms energy: -123.658922 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: 2.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -759.025959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.025959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.025959 (E_RNA) where: Base-Base interactions energy: -522.833 where: short stacking energy: -198.280 Base-Backbone interact. energy: -1.790 local terms energy: -234.403575 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -59.020 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: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -725.589312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.589312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.589312 (E_RNA) where: Base-Base interactions energy: -493.414 where: short stacking energy: -219.192 Base-Backbone interact. energy: -1.595 local terms energy: -230.580789 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -66.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -691.146382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.146382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.146382 (E_RNA) where: Base-Base interactions energy: -450.668 where: short stacking energy: -219.668 Base-Backbone interact. energy: -0.756 local terms energy: -239.722148 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -62.008 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: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -615.562734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.562734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.562734 (E_RNA) where: Base-Base interactions energy: -425.874 where: short stacking energy: -185.015 Base-Backbone interact. energy: 0.432 local terms energy: -190.121195 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -510.301505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.301505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.301505 (E_RNA) where: Base-Base interactions energy: -318.254 where: short stacking energy: -156.615 Base-Backbone interact. energy: 2.057 local terms energy: -194.104419 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -26.676 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: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -446.127978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.127978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.127978 (E_RNA) where: Base-Base interactions energy: -281.293 where: short stacking energy: -149.524 Base-Backbone interact. energy: -1.151 local terms energy: -163.683813 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -23.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -401.078007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.078007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.078007 (E_RNA) where: Base-Base interactions energy: -235.166 where: short stacking energy: -124.890 Base-Backbone interact. energy: -0.336 local terms energy: -165.575451 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -29.204 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: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -278.298557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.298557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.298557 (E_RNA) where: Base-Base interactions energy: -134.219 where: short stacking energy: -87.890 Base-Backbone interact. energy: -0.420 local terms energy: -143.660221 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -12.117 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: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -255.735836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.735836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.735836 (E_RNA) where: Base-Base interactions energy: -105.894 where: short stacking energy: -70.882 Base-Backbone interact. energy: -0.655 local terms energy: -149.187044 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -24.683 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: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -215.013197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.013197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.013197 (E_RNA) where: Base-Base interactions energy: -79.726 where: short stacking energy: -60.189 Base-Backbone interact. energy: 0.952 local terms energy: -136.239559 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: 2.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -733.813012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.813012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.813012 (E_RNA) where: Base-Base interactions energy: -514.978 where: short stacking energy: -178.501 Base-Backbone interact. energy: -2.108 local terms energy: -216.727124 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -720.038186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.038186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.038186 (E_RNA) where: Base-Base interactions energy: -499.177 where: short stacking energy: -212.873 Base-Backbone interact. energy: -0.139 local terms energy: -220.722461 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -55.646 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -689.221603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.221603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.221603 (E_RNA) where: Base-Base interactions energy: -444.473 where: short stacking energy: -219.934 Base-Backbone interact. energy: -0.803 local terms energy: -243.946448 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -68.550 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: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -612.922116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.922116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.922116 (E_RNA) where: Base-Base interactions energy: -408.215 where: short stacking energy: -178.047 Base-Backbone interact. energy: -0.483 local terms energy: -204.223433 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -57.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -495.583060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.583060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.583060 (E_RNA) where: Base-Base interactions energy: -298.995 where: short stacking energy: -158.245 Base-Backbone interact. energy: -0.886 local terms energy: -195.702057 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -466.820434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.820434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.820434 (E_RNA) where: Base-Base interactions energy: -279.909 where: short stacking energy: -150.416 Base-Backbone interact. energy: -0.867 local terms energy: -186.044887 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -387.467977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.467977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.467977 (E_RNA) where: Base-Base interactions energy: -225.951 where: short stacking energy: -127.209 Base-Backbone interact. energy: 0.938 local terms energy: -162.455268 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -22.684 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: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -279.699158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.699158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.699158 (E_RNA) where: Base-Base interactions energy: -124.909 where: short stacking energy: -67.615 Base-Backbone interact. energy: 1.754 local terms energy: -156.544345 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -216.920152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.920152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.920152 (E_RNA) where: Base-Base interactions energy: -72.937 where: short stacking energy: -72.937 Base-Backbone interact. energy: -1.142 local terms energy: -142.841388 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -10.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -228.312796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.312796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.312796 (E_RNA) where: Base-Base interactions energy: -87.483 where: short stacking energy: -64.931 Base-Backbone interact. energy: -0.612 local terms energy: -140.217370 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -5.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -732.407172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.407172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.407172 (E_RNA) where: Base-Base interactions energy: -498.430 where: short stacking energy: -210.365 Base-Backbone interact. energy: -0.790 local terms energy: -233.187193 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -58.344 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: 94 Temperature: 0.950000 Total energy: -722.811862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.811862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.811862 (E_RNA) where: Base-Base interactions energy: -489.998 where: short stacking energy: -192.951 Base-Backbone interact. energy: 2.285 local terms energy: -235.098352 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -53.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -702.389253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.389253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.389253 (E_RNA) where: Base-Base interactions energy: -456.518 where: short stacking energy: -226.066 Base-Backbone interact. energy: -0.240 local terms energy: -245.630817 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -74.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -647.558116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.558116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.558116 (E_RNA) where: Base-Base interactions energy: -426.735 where: short stacking energy: -187.843 Base-Backbone interact. energy: -1.242 local terms energy: -219.581051 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -26.921 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: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -523.048154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.048154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.048154 (E_RNA) where: Base-Base interactions energy: -321.265 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.357 local terms energy: -201.425890 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -474.020590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.020590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.020590 (E_RNA) where: Base-Base interactions energy: -286.280 where: short stacking energy: -146.350 Base-Backbone interact. energy: -0.910 local terms energy: -186.829937 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -439.179867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.179867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.179867 (E_RNA) where: Base-Base interactions energy: -258.532 where: short stacking energy: -144.456 Base-Backbone interact. energy: 0.683 local terms energy: -181.331413 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -276.727279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.727279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.727279 (E_RNA) where: Base-Base interactions energy: -132.863 where: short stacking energy: -78.534 Base-Backbone interact. energy: -0.359 local terms energy: -143.505059 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -6.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -210.249319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.249319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.249319 (E_RNA) where: Base-Base interactions energy: -93.332 where: short stacking energy: -54.726 Base-Backbone interact. energy: 1.724 local terms energy: -118.641720 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: 2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -204.593311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.593311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.593311 (E_RNA) where: Base-Base interactions energy: -66.651 where: short stacking energy: -53.268 Base-Backbone interact. energy: -2.363 local terms energy: -135.579408 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: 0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -748.050338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.050338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.050338 (E_RNA) where: Base-Base interactions energy: -521.741 where: short stacking energy: -217.511 Base-Backbone interact. energy: -1.194 local terms energy: -225.115504 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -32.404 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: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -742.578631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.578631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.578631 (E_RNA) where: Base-Base interactions energy: -523.696 where: short stacking energy: -222.830 Base-Backbone interact. energy: 1.890 local terms energy: -220.772602 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -59.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -673.613329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.613329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.613329 (E_RNA) where: Base-Base interactions energy: -436.313 where: short stacking energy: -206.950 Base-Backbone interact. energy: -1.966 local terms energy: -235.333778 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -66.258 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: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -677.815070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.815070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.815070 (E_RNA) where: Base-Base interactions energy: -439.452 where: short stacking energy: -203.523 Base-Backbone interact. energy: -0.820 local terms energy: -237.542875 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -63.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -500.277914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.277914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.277914 (E_RNA) where: Base-Base interactions energy: -300.848 where: short stacking energy: -157.317 Base-Backbone interact. energy: 0.887 local terms energy: -200.317156 where: bonds (distance) C4'-P energy: -53.476 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -39.064 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: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -443.118841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.118841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.118841 (E_RNA) where: Base-Base interactions energy: -253.382 where: short stacking energy: -119.983 Base-Backbone interact. energy: -1.465 local terms energy: -188.271932 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -430.855110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.855110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.855110 (E_RNA) where: Base-Base interactions energy: -259.759 where: short stacking energy: -144.922 Base-Backbone interact. energy: 0.391 local terms energy: -171.487176 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -220.190780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.190780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.190780 (E_RNA) where: Base-Base interactions energy: -94.984 where: short stacking energy: -58.857 Base-Backbone interact. energy: 1.810 local terms energy: -127.016597 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: 4.467 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: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -235.928313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.928313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.928313 (E_RNA) where: Base-Base interactions energy: -105.132 where: short stacking energy: -51.489 Base-Backbone interact. energy: -1.552 local terms energy: -129.244807 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: 0.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -180.420439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.420439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.420439 (E_RNA) where: Base-Base interactions energy: -65.202 where: short stacking energy: -54.827 Base-Backbone interact. energy: 2.909 local terms energy: -118.127658 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: 5.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -755.588242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.588242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.588242 (E_RNA) where: Base-Base interactions energy: -517.254 where: short stacking energy: -203.056 Base-Backbone interact. energy: -0.885 local terms energy: -237.449072 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -64.375 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: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -733.345554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.345554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.345554 (E_RNA) where: Base-Base interactions energy: -500.909 where: short stacking energy: -211.277 Base-Backbone interact. energy: -0.363 local terms energy: -232.073704 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -58.486 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: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -653.005483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.005483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.005483 (E_RNA) where: Base-Base interactions energy: -428.710 where: short stacking energy: -179.516 Base-Backbone interact. energy: -2.300 local terms energy: -221.996026 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -53.864 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: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -654.717046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.717046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.717046 (E_RNA) where: Base-Base interactions energy: -434.631 where: short stacking energy: -182.791 Base-Backbone interact. energy: 1.025 local terms energy: -221.111382 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -53.682 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -55.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -507.733392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.733392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.733392 (E_RNA) where: Base-Base interactions energy: -319.861 where: short stacking energy: -172.724 Base-Backbone interact. energy: -1.777 local terms energy: -186.095627 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -38.696 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: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -386.972285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.972285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.972285 (E_RNA) where: Base-Base interactions energy: -202.119 where: short stacking energy: -114.221 Base-Backbone interact. energy: -1.251 local terms energy: -183.602474 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -461.971570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.971570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.971570 (E_RNA) where: Base-Base interactions energy: -286.623 where: short stacking energy: -141.440 Base-Backbone interact. energy: 1.625 local terms energy: -176.973410 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -35.640 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: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -225.871555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.871555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.871555 (E_RNA) where: Base-Base interactions energy: -104.333 where: short stacking energy: -75.587 Base-Backbone interact. energy: -0.256 local terms energy: -121.282896 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -0.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -226.148908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.148908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.148908 (E_RNA) where: Base-Base interactions energy: -106.095 where: short stacking energy: -57.492 Base-Backbone interact. energy: 0.321 local terms energy: -120.375466 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: 1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -201.819273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.819273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.819273 (E_RNA) where: Base-Base interactions energy: -74.936 where: short stacking energy: -52.359 Base-Backbone interact. energy: -1.019 local terms energy: -125.863643 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: 7.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -738.871530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.871530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.871530 (E_RNA) where: Base-Base interactions energy: -517.726 where: short stacking energy: -202.147 Base-Backbone interact. energy: -0.266 local terms energy: -220.879935 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -58.473 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: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -735.718524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.718524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.718524 (E_RNA) where: Base-Base interactions energy: -501.737 where: short stacking energy: -217.941 Base-Backbone interact. energy: -0.818 local terms energy: -233.163558 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -61.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -668.784943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.784943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.784943 (E_RNA) where: Base-Base interactions energy: -443.632 where: short stacking energy: -207.272 Base-Backbone interact. energy: -2.102 local terms energy: -223.051167 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -64.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -649.410207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.410207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.410207 (E_RNA) where: Base-Base interactions energy: -412.779 where: short stacking energy: -192.437 Base-Backbone interact. energy: -0.258 local terms energy: -236.373364 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -64.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -518.940405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.940405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.940405 (E_RNA) where: Base-Base interactions energy: -325.896 where: short stacking energy: -155.341 Base-Backbone interact. energy: 1.730 local terms energy: -194.774497 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -417.720500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.720500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.720500 (E_RNA) where: Base-Base interactions energy: -236.199 where: short stacking energy: -110.330 Base-Backbone interact. energy: -1.583 local terms energy: -179.937562 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -19.073 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: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -399.649483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.649483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.649483 (E_RNA) where: Base-Base interactions energy: -225.740 where: short stacking energy: -117.736 Base-Backbone interact. energy: -0.167 local terms energy: -173.742217 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -19.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -223.121399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.121399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.121399 (E_RNA) where: Base-Base interactions energy: -80.255 where: short stacking energy: -74.971 Base-Backbone interact. energy: -0.017 local terms energy: -142.849823 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -3.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -211.670827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.670827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.670827 (E_RNA) where: Base-Base interactions energy: -66.657 where: short stacking energy: -63.319 Base-Backbone interact. energy: -1.687 local terms energy: -143.326568 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -4.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -217.093642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.093642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.093642 (E_RNA) where: Base-Base interactions energy: -83.636 where: short stacking energy: -80.726 Base-Backbone interact. energy: -0.416 local terms energy: -133.041266 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -6.683 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: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -760.736222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.736222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.736222 (E_RNA) where: Base-Base interactions energy: -527.044 where: short stacking energy: -231.279 Base-Backbone interact. energy: -1.068 local terms energy: -232.624970 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -68.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -714.252621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.252621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.252621 (E_RNA) where: Base-Base interactions energy: -487.582 where: short stacking energy: -195.518 Base-Backbone interact. energy: 0.652 local terms energy: -227.323302 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -57.741 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -56.033 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: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -673.299973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.299973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.299973 (E_RNA) where: Base-Base interactions energy: -452.508 where: short stacking energy: -207.846 Base-Backbone interact. energy: -0.165 local terms energy: -220.627512 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -65.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -656.880284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.880284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.880284 (E_RNA) where: Base-Base interactions energy: -411.727 where: short stacking energy: -196.588 Base-Backbone interact. energy: -0.670 local terms energy: -244.482858 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -72.999 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: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -510.648693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.648693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.648693 (E_RNA) where: Base-Base interactions energy: -327.998 where: short stacking energy: -168.055 Base-Backbone interact. energy: -2.136 local terms energy: -180.514655 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -419.404738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.404738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.404738 (E_RNA) where: Base-Base interactions energy: -233.234 where: short stacking energy: -124.351 Base-Backbone interact. energy: -1.932 local terms energy: -184.239098 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -388.755614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.755614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.755614 (E_RNA) where: Base-Base interactions energy: -215.466 where: short stacking energy: -107.687 Base-Backbone interact. energy: 1.263 local terms energy: -174.552219 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -245.373578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.373578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.373578 (E_RNA) where: Base-Base interactions energy: -96.625 where: short stacking energy: -94.457 Base-Backbone interact. energy: -0.969 local terms energy: -147.779912 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -11.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -215.229700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.229700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.229700 (E_RNA) where: Base-Base interactions energy: -72.770 where: short stacking energy: -70.399 Base-Backbone interact. energy: -0.032 local terms energy: -142.427152 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -190.843617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.843617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.843617 (E_RNA) where: Base-Base interactions energy: -84.021 where: short stacking energy: -58.946 Base-Backbone interact. energy: 6.966 local terms energy: -113.788630 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: 10.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -753.442022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.442022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.442022 (E_RNA) where: Base-Base interactions energy: -520.629 where: short stacking energy: -226.509 Base-Backbone interact. energy: 0.354 local terms energy: -233.166925 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -64.091 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: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -709.574171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.574171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.574171 (E_RNA) where: Base-Base interactions energy: -482.963 where: short stacking energy: -205.424 Base-Backbone interact. energy: -2.591 local terms energy: -224.020111 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -60.536 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: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -646.762561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.762561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.762561 (E_RNA) where: Base-Base interactions energy: -425.176 where: short stacking energy: -204.064 Base-Backbone interact. energy: -1.048 local terms energy: -220.539067 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -62.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -641.621909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.621909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.621909 (E_RNA) where: Base-Base interactions energy: -434.094 where: short stacking energy: -183.581 Base-Backbone interact. energy: -1.594 local terms energy: -205.933642 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -62.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -517.580704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.580704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.580704 (E_RNA) where: Base-Base interactions energy: -324.911 where: short stacking energy: -140.007 Base-Backbone interact. energy: -0.593 local terms energy: -192.076997 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -417.882663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.882663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.882663 (E_RNA) where: Base-Base interactions energy: -239.309 where: short stacking energy: -122.889 Base-Backbone interact. energy: -1.265 local terms energy: -177.308396 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -26.811 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: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -400.164336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.164336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.164336 (E_RNA) where: Base-Base interactions energy: -228.082 where: short stacking energy: -118.645 Base-Backbone interact. energy: -1.116 local terms energy: -170.965875 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -224.488351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.488351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.488351 (E_RNA) where: Base-Base interactions energy: -80.109 where: short stacking energy: -76.984 Base-Backbone interact. energy: 1.645 local terms energy: -146.023876 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -205.192220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.192220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.192220 (E_RNA) where: Base-Base interactions energy: -80.237 where: short stacking energy: -60.186 Base-Backbone interact. energy: -1.668 local terms energy: -123.287015 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: 12.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -186.548768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.548768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.548768 (E_RNA) where: Base-Base interactions energy: -43.839 where: short stacking energy: -39.249 Base-Backbone interact. energy: -2.123 local terms energy: -140.587448 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: 4.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -705.795184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.795184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.795184 (E_RNA) where: Base-Base interactions energy: -488.637 where: short stacking energy: -214.940 Base-Backbone interact. energy: -2.638 local terms energy: -214.520114 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -55.352 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: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -753.654332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.654332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.654332 (E_RNA) where: Base-Base interactions energy: -504.018 where: short stacking energy: -218.813 Base-Backbone interact. energy: -0.832 local terms energy: -248.804075 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -64.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -681.021691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.021691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.021691 (E_RNA) where: Base-Base interactions energy: -455.077 where: short stacking energy: -205.097 Base-Backbone interact. energy: -0.437 local terms energy: -225.507922 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -65.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -646.799212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.799212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.799212 (E_RNA) where: Base-Base interactions energy: -417.548 where: short stacking energy: -196.065 Base-Backbone interact. energy: -0.302 local terms energy: -228.948347 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -41.997 tors. eta vs tors. theta energy: -53.072 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: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -509.804288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.804288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.804288 (E_RNA) where: Base-Base interactions energy: -319.863 where: short stacking energy: -151.708 Base-Backbone interact. energy: -0.680 local terms energy: -189.261355 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -30.222 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: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -382.449619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.449619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.449619 (E_RNA) where: Base-Base interactions energy: -215.387 where: short stacking energy: -112.904 Base-Backbone interact. energy: -0.345 local terms energy: -166.716915 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -19.483 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: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -403.358152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.358152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.358152 (E_RNA) where: Base-Base interactions energy: -238.302 where: short stacking energy: -118.477 Base-Backbone interact. energy: -0.667 local terms energy: -164.388684 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -221.111683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.111683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.111683 (E_RNA) where: Base-Base interactions energy: -77.304 where: short stacking energy: -67.455 Base-Backbone interact. energy: -1.644 local terms energy: -142.164456 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -264.554546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.554546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.554546 (E_RNA) where: Base-Base interactions energy: -103.975 where: short stacking energy: -85.232 Base-Backbone interact. energy: -0.397 local terms energy: -160.183192 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -11.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -185.599824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.599824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.599824 (E_RNA) where: Base-Base interactions energy: -50.968 where: short stacking energy: -49.212 Base-Backbone interact. energy: -0.863 local terms energy: -133.769409 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -712.228775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.228775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.228775 (E_RNA) where: Base-Base interactions energy: -478.461 where: short stacking energy: -207.035 Base-Backbone interact. energy: -0.574 local terms energy: -233.193900 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -58.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -737.351562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.351562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.351562 (E_RNA) where: Base-Base interactions energy: -493.282 where: short stacking energy: -222.780 Base-Backbone interact. energy: 1.591 local terms energy: -245.660514 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -72.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -663.438785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.438785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.438785 (E_RNA) where: Base-Base interactions energy: -436.623 where: short stacking energy: -205.560 Base-Backbone interact. energy: -1.588 local terms energy: -225.228019 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -54.771 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: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -639.391807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.391807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.391807 (E_RNA) where: Base-Base interactions energy: -410.927 where: short stacking energy: -187.354 Base-Backbone interact. energy: -0.919 local terms energy: -227.546444 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -50.850 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -34.552 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: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -533.420702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.420702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.420702 (E_RNA) where: Base-Base interactions energy: -336.341 where: short stacking energy: -173.709 Base-Backbone interact. energy: 0.155 local terms energy: -197.234300 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -385.757740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.757740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.757740 (E_RNA) where: Base-Base interactions energy: -214.780 where: short stacking energy: -108.965 Base-Backbone interact. energy: -1.824 local terms energy: -169.153637 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -22.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -425.213417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.213417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.213417 (E_RNA) where: Base-Base interactions energy: -262.138 where: short stacking energy: -130.110 Base-Backbone interact. energy: -1.548 local terms energy: -161.528169 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -246.630567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.630567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.630567 (E_RNA) where: Base-Base interactions energy: -107.599 where: short stacking energy: -82.770 Base-Backbone interact. energy: 1.517 local terms energy: -140.548439 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: 0.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -196.316316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.316316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.316316 (E_RNA) where: Base-Base interactions energy: -70.219 where: short stacking energy: -53.994 Base-Backbone interact. energy: 0.070 local terms energy: -126.167752 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: 0.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -205.241289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.241289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.241289 (E_RNA) where: Base-Base interactions energy: -81.084 where: short stacking energy: -77.664 Base-Backbone interact. energy: -0.353 local terms energy: -123.804301 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -3.723 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: 102 Temperature: 0.900000 Total energy: -730.607692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.607692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.607692 (E_RNA) where: Base-Base interactions energy: -497.902 where: short stacking energy: -198.757 Base-Backbone interact. energy: -2.071 local terms energy: -230.635284 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -57.395 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: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -742.687625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.687625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.687625 (E_RNA) where: Base-Base interactions energy: -507.246 where: short stacking energy: -225.290 Base-Backbone interact. energy: -0.830 local terms energy: -234.611039 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -65.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -658.085960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.085960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.085960 (E_RNA) where: Base-Base interactions energy: -430.406 where: short stacking energy: -195.006 Base-Backbone interact. energy: -0.242 local terms energy: -227.438175 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -58.848 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: 102 Temperature: 1.050000 Total energy: -641.087190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.087190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.087190 (E_RNA) where: Base-Base interactions energy: -423.357 where: short stacking energy: -199.304 Base-Backbone interact. energy: -0.410 local terms energy: -217.320711 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -61.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -559.727429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.727429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.727429 (E_RNA) where: Base-Base interactions energy: -362.342 where: short stacking energy: -163.955 Base-Backbone interact. energy: -1.523 local terms energy: -195.862064 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -44.159 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: 102 Temperature: 1.150000 Total energy: -436.768906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.768906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.768906 (E_RNA) where: Base-Base interactions energy: -257.205 where: short stacking energy: -129.530 Base-Backbone interact. energy: -0.776 local terms energy: -178.787893 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -32.526 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: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -409.621883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.621883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.621883 (E_RNA) where: Base-Base interactions energy: -241.998 where: short stacking energy: -134.941 Base-Backbone interact. energy: -0.621 local terms energy: -167.002712 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -30.678 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: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -265.862439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.862439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.862439 (E_RNA) where: Base-Base interactions energy: -130.556 where: short stacking energy: -79.407 Base-Backbone interact. energy: -1.105 local terms energy: -134.201129 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -9.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -222.863744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.863744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.863744 (E_RNA) where: Base-Base interactions energy: -85.245 where: short stacking energy: -69.633 Base-Backbone interact. energy: 0.495 local terms energy: -138.114429 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: 4.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -190.332043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.332043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.332043 (E_RNA) where: Base-Base interactions energy: -56.456 where: short stacking energy: -43.768 Base-Backbone interact. energy: -2.071 local terms energy: -131.804875 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: 6.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -739.136702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.136702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.136702 (E_RNA) where: Base-Base interactions energy: -495.919 where: short stacking energy: -209.469 Base-Backbone interact. energy: -1.546 local terms energy: -241.671478 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -56.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -719.638901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.638901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.638901 (E_RNA) where: Base-Base interactions energy: -484.719 where: short stacking energy: -228.915 Base-Backbone interact. energy: -0.886 local terms energy: -234.033430 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -65.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -670.167670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.167670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.167670 (E_RNA) where: Base-Base interactions energy: -438.909 where: short stacking energy: -199.946 Base-Backbone interact. energy: 1.949 local terms energy: -233.207659 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -69.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -658.396226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.396226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.396226 (E_RNA) where: Base-Base interactions energy: -449.930 where: short stacking energy: -212.456 Base-Backbone interact. energy: -0.024 local terms energy: -208.442036 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -71.461 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: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -553.330325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.330325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.330325 (E_RNA) where: Base-Base interactions energy: -371.117 where: short stacking energy: -147.844 Base-Backbone interact. energy: -1.177 local terms energy: -181.036871 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -36.641 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: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -488.427571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.427571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.427571 (E_RNA) where: Base-Base interactions energy: -309.614 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.685 local terms energy: -178.128686 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -370.386052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.386052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.386052 (E_RNA) where: Base-Base interactions energy: -209.064 where: short stacking energy: -115.941 Base-Backbone interact. energy: 2.102 local terms energy: -163.423994 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -21.825 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: 103 Temperature: 1.250000 Total energy: -207.957361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.957361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.957361 (E_RNA) where: Base-Base interactions energy: -85.748 where: short stacking energy: -70.414 Base-Backbone interact. energy: -1.166 local terms energy: -121.043699 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: 0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -242.268579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.268579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.268579 (E_RNA) where: Base-Base interactions energy: -105.136 where: short stacking energy: -69.700 Base-Backbone interact. energy: -1.119 local terms energy: -136.013772 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: 7.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -232.386959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.386959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.386959 (E_RNA) where: Base-Base interactions energy: -99.550 where: short stacking energy: -66.326 Base-Backbone interact. energy: 0.993 local terms energy: -133.829814 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: 5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -727.400438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.400438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.400438 (E_RNA) where: Base-Base interactions energy: -495.320 where: short stacking energy: -211.089 Base-Backbone interact. energy: -0.627 local terms energy: -231.453116 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -57.936 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: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -716.604747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.604747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.604747 (E_RNA) where: Base-Base interactions energy: -491.384 where: short stacking energy: -197.115 Base-Backbone interact. energy: -0.125 local terms energy: -225.096418 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -56.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -689.497247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.497247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.497247 (E_RNA) where: Base-Base interactions energy: -456.396 where: short stacking energy: -211.728 Base-Backbone interact. energy: -2.412 local terms energy: -230.688765 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -70.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -654.519458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.519458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.519458 (E_RNA) where: Base-Base interactions energy: -420.887 where: short stacking energy: -186.817 Base-Backbone interact. energy: 0.540 local terms energy: -234.173154 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -52.620 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -563.020489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.020489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.020489 (E_RNA) where: Base-Base interactions energy: -373.189 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.604 local terms energy: -189.226936 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -509.565462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.565462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.565462 (E_RNA) where: Base-Base interactions energy: -318.790 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.892 local terms energy: -189.883530 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -386.988145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.988145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.988145 (E_RNA) where: Base-Base interactions energy: -220.464 where: short stacking energy: -115.432 Base-Backbone interact. energy: 0.320 local terms energy: -166.843327 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -22.287 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: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -230.888695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.888695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.888695 (E_RNA) where: Base-Base interactions energy: -93.187 where: short stacking energy: -75.646 Base-Backbone interact. energy: -1.984 local terms energy: -135.718306 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -284.344398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.344398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.344398 (E_RNA) where: Base-Base interactions energy: -141.752 where: short stacking energy: -87.120 Base-Backbone interact. energy: 0.437 local terms energy: -143.029067 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -9.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -194.594211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.594211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.594211 (E_RNA) where: Base-Base interactions energy: -57.166 where: short stacking energy: -39.234 Base-Backbone interact. energy: -1.490 local terms energy: -135.938356 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -2.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -738.613494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.613494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.613494 (E_RNA) where: Base-Base interactions energy: -494.985 where: short stacking energy: -217.239 Base-Backbone interact. energy: -0.501 local terms energy: -243.127306 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -70.419 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: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -728.999280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.999280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.999280 (E_RNA) where: Base-Base interactions energy: -508.673 where: short stacking energy: -207.155 Base-Backbone interact. energy: 1.600 local terms energy: -221.925919 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -59.951 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: 105 Temperature: 1.000000 Total energy: -697.935914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.935914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.935914 (E_RNA) where: Base-Base interactions energy: -457.364 where: short stacking energy: -230.259 Base-Backbone interact. energy: -1.611 local terms energy: -238.960301 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -30.272 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: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -622.409632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.409632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.409632 (E_RNA) where: Base-Base interactions energy: -413.483 where: short stacking energy: -191.584 Base-Backbone interact. energy: 0.493 local terms energy: -209.419693 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -54.260 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: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -503.859852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.859852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.859852 (E_RNA) where: Base-Base interactions energy: -301.007 where: short stacking energy: -156.489 Base-Backbone interact. energy: -1.444 local terms energy: -201.409134 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -35.760 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: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -430.915794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.915794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.915794 (E_RNA) where: Base-Base interactions energy: -262.915 where: short stacking energy: -147.496 Base-Backbone interact. energy: -0.216 local terms energy: -167.784883 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -427.120603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.120603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.120603 (E_RNA) where: Base-Base interactions energy: -255.165 where: short stacking energy: -120.613 Base-Backbone interact. energy: -1.049 local terms energy: -170.906094 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -23.933 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: 105 Temperature: 1.250000 Total energy: -289.177360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.177360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.177360 (E_RNA) where: Base-Base interactions energy: -141.452 where: short stacking energy: -81.478 Base-Backbone interact. energy: -1.457 local terms energy: -146.268807 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -203.552487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.552487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.552487 (E_RNA) where: Base-Base interactions energy: -75.655 where: short stacking energy: -63.376 Base-Backbone interact. energy: 0.244 local terms energy: -128.141769 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -12.136 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: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -231.188941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.188941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.188941 (E_RNA) where: Base-Base interactions energy: -75.578 where: short stacking energy: -58.569 Base-Backbone interact. energy: -0.207 local terms energy: -155.403301 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -13.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -750.045494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.045494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.045494 (E_RNA) where: Base-Base interactions energy: -507.171 where: short stacking energy: -225.279 Base-Backbone interact. energy: -1.108 local terms energy: -241.766945 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -72.746 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: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -720.655157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.655157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.655157 (E_RNA) where: Base-Base interactions energy: -495.123 where: short stacking energy: -197.127 Base-Backbone interact. energy: -1.791 local terms energy: -223.740756 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -57.858 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: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -691.009949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.009949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.009949 (E_RNA) where: Base-Base interactions energy: -464.473 where: short stacking energy: -213.177 Base-Backbone interact. energy: -0.221 local terms energy: -226.315816 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -67.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -627.412108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.412108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.412108 (E_RNA) where: Base-Base interactions energy: -404.301 where: short stacking energy: -184.710 Base-Backbone interact. energy: 0.117 local terms energy: -223.227952 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -56.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -537.667793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.667793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.667793 (E_RNA) where: Base-Base interactions energy: -328.952 where: short stacking energy: -175.411 Base-Backbone interact. energy: -0.850 local terms energy: -207.865881 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -439.405285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.405285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.405285 (E_RNA) where: Base-Base interactions energy: -245.543 where: short stacking energy: -133.714 Base-Backbone interact. energy: -1.303 local terms energy: -192.558899 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -415.489285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.489285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.489285 (E_RNA) where: Base-Base interactions energy: -252.062 where: short stacking energy: -129.165 Base-Backbone interact. energy: -0.337 local terms energy: -163.090893 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -18.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -328.880015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.880015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.880015 (E_RNA) where: Base-Base interactions energy: -180.545 where: short stacking energy: -99.928 Base-Backbone interact. energy: 1.969 local terms energy: -150.304715 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -13.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -220.807297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.807297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.807297 (E_RNA) where: Base-Base interactions energy: -80.056 where: short stacking energy: -51.680 Base-Backbone interact. energy: -3.553 local terms energy: -137.198047 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: 14.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -207.095861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.095861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.095861 (E_RNA) where: Base-Base interactions energy: -74.593 where: short stacking energy: -52.211 Base-Backbone interact. energy: -0.953 local terms energy: -131.549868 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: 11.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -756.703634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.703634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.703634 (E_RNA) where: Base-Base interactions energy: -519.751 where: short stacking energy: -218.654 Base-Backbone interact. energy: -2.909 local terms energy: -234.043943 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -68.526 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: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -725.836749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.836749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.836749 (E_RNA) where: Base-Base interactions energy: -469.704 where: short stacking energy: -224.187 Base-Backbone interact. energy: -2.244 local terms energy: -253.889029 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -54.580 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -69.346 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: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -695.493684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.493684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.493684 (E_RNA) where: Base-Base interactions energy: -465.211 where: short stacking energy: -188.324 Base-Backbone interact. energy: -1.038 local terms energy: -229.244212 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -50.424 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: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -631.944296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.944296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.944296 (E_RNA) where: Base-Base interactions energy: -408.437 where: short stacking energy: -184.743 Base-Backbone interact. energy: 0.029 local terms energy: -223.536846 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -55.701 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: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -545.670943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.670943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.670943 (E_RNA) where: Base-Base interactions energy: -340.319 where: short stacking energy: -172.683 Base-Backbone interact. energy: -1.512 local terms energy: -203.840372 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -404.827079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.827079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.827079 (E_RNA) where: Base-Base interactions energy: -235.290 where: short stacking energy: -148.046 Base-Backbone interact. energy: -0.538 local terms energy: -168.999217 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -30.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -402.642937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.642937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.642937 (E_RNA) where: Base-Base interactions energy: -232.514 where: short stacking energy: -139.827 Base-Backbone interact. energy: -0.752 local terms energy: -169.376951 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -257.760653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.760653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.760653 (E_RNA) where: Base-Base interactions energy: -132.061 where: short stacking energy: -89.928 Base-Backbone interact. energy: 0.207 local terms energy: -125.906295 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -2.982 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: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -286.585360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.585360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.585360 (E_RNA) where: Base-Base interactions energy: -149.705 where: short stacking energy: -88.692 Base-Backbone interact. energy: -1.796 local terms energy: -135.083992 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -16.128 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: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -265.427842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.427842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.427842 (E_RNA) where: Base-Base interactions energy: -132.202 where: short stacking energy: -73.646 Base-Backbone interact. energy: -0.946 local terms energy: -132.279318 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -0.296 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: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -753.070549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.070549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.070549 (E_RNA) where: Base-Base interactions energy: -509.808 where: short stacking energy: -212.500 Base-Backbone interact. energy: -1.112 local terms energy: -242.150701 where: bonds (distance) C4'-P energy: -54.689 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -63.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -709.132575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.132575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.132575 (E_RNA) where: Base-Base interactions energy: -463.482 where: short stacking energy: -223.723 Base-Backbone interact. energy: -0.824 local terms energy: -244.826716 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -71.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -702.191283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.191283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.191283 (E_RNA) where: Base-Base interactions energy: -488.634 where: short stacking energy: -205.464 Base-Backbone interact. energy: -0.598 local terms energy: -212.959560 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -54.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -627.153230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.153230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.153230 (E_RNA) where: Base-Base interactions energy: -428.633 where: short stacking energy: -188.792 Base-Backbone interact. energy: -1.316 local terms energy: -197.203917 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -26.522 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: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -519.006409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.006409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.006409 (E_RNA) where: Base-Base interactions energy: -327.371 where: short stacking energy: -158.257 Base-Backbone interact. energy: -1.782 local terms energy: -189.853594 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -449.590054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.590054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.590054 (E_RNA) where: Base-Base interactions energy: -275.377 where: short stacking energy: -140.906 Base-Backbone interact. energy: -0.568 local terms energy: -173.644881 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -404.490818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.490818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.490818 (E_RNA) where: Base-Base interactions energy: -244.186 where: short stacking energy: -124.489 Base-Backbone interact. energy: -0.589 local terms energy: -159.715679 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -227.154951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.154951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.154951 (E_RNA) where: Base-Base interactions energy: -86.529 where: short stacking energy: -72.775 Base-Backbone interact. energy: -1.186 local terms energy: -139.439743 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -9.699 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: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -292.261077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.261077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.261077 (E_RNA) where: Base-Base interactions energy: -149.110 where: short stacking energy: -73.233 Base-Backbone interact. energy: -1.872 local terms energy: -141.278549 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -10.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -272.336547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.336547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.336547 (E_RNA) where: Base-Base interactions energy: -127.818 where: short stacking energy: -86.753 Base-Backbone interact. energy: 0.130 local terms energy: -144.648128 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -7.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -757.136445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.136445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.136445 (E_RNA) where: Base-Base interactions energy: -518.757 where: short stacking energy: -213.358 Base-Backbone interact. energy: -1.221 local terms energy: -237.159045 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -59.801 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: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -739.784622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.784622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.784622 (E_RNA) where: Base-Base interactions energy: -488.630 where: short stacking energy: -234.613 Base-Backbone interact. energy: -0.565 local terms energy: -250.590033 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -71.659 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: 109 Temperature: 1.000000 Total energy: -674.911659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.911659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.911659 (E_RNA) where: Base-Base interactions energy: -470.054 where: short stacking energy: -205.704 Base-Backbone interact. energy: 2.202 local terms energy: -207.059121 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -53.729 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: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -660.623375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.623375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.623375 (E_RNA) where: Base-Base interactions energy: -425.151 where: short stacking energy: -204.492 Base-Backbone interact. energy: -0.355 local terms energy: -235.117364 where: bonds (distance) C4'-P energy: -50.758 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -32.876 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: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -548.294903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.294903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.294903 (E_RNA) where: Base-Base interactions energy: -347.943 where: short stacking energy: -163.156 Base-Backbone interact. energy: -2.005 local terms energy: -198.346774 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -451.823138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.823138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.823138 (E_RNA) where: Base-Base interactions energy: -280.961 where: short stacking energy: -138.254 Base-Backbone interact. energy: -0.351 local terms energy: -170.510586 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -28.755 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: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -385.207256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.207256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.207256 (E_RNA) where: Base-Base interactions energy: -201.961 where: short stacking energy: -102.139 Base-Backbone interact. energy: -1.103 local terms energy: -182.143303 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -24.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -233.880727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.880727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.880727 (E_RNA) where: Base-Base interactions energy: -90.814 where: short stacking energy: -79.425 Base-Backbone interact. energy: -2.199 local terms energy: -140.868438 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -3.300 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: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -202.825262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.825262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.825262 (E_RNA) where: Base-Base interactions energy: -68.679 where: short stacking energy: -43.442 Base-Backbone interact. energy: -1.001 local terms energy: -133.145416 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: 10.536 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: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -265.993162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.993162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.993162 (E_RNA) where: Base-Base interactions energy: -140.180 where: short stacking energy: -75.574 Base-Backbone interact. energy: 1.662 local terms energy: -127.475344 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -749.759012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.759012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.759012 (E_RNA) where: Base-Base interactions energy: -489.179 where: short stacking energy: -224.054 Base-Backbone interact. energy: 0.320 local terms energy: -260.900405 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -40.672 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: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -754.903153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.903153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.903153 (E_RNA) where: Base-Base interactions energy: -521.027 where: short stacking energy: -211.603 Base-Backbone interact. energy: -1.078 local terms energy: -232.798201 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -28.825 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: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -690.089639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.089639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.089639 (E_RNA) where: Base-Base interactions energy: -470.732 where: short stacking energy: -204.344 Base-Backbone interact. energy: 5.076 local terms energy: -224.432945 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -54.577 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: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -605.477249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.477249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.477249 (E_RNA) where: Base-Base interactions energy: -395.195 where: short stacking energy: -176.975 Base-Backbone interact. energy: 1.192 local terms energy: -211.473712 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -568.343786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.343786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.343786 (E_RNA) where: Base-Base interactions energy: -351.659 where: short stacking energy: -185.322 Base-Backbone interact. energy: -1.237 local terms energy: -215.448301 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -53.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -459.549351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.549351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.549351 (E_RNA) where: Base-Base interactions energy: -275.451 where: short stacking energy: -135.164 Base-Backbone interact. energy: -1.919 local terms energy: -182.178471 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -23.342 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: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -368.922815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.922815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.922815 (E_RNA) where: Base-Base interactions energy: -197.361 where: short stacking energy: -116.446 Base-Backbone interact. energy: -1.015 local terms energy: -170.546986 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -223.831082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.831082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.831082 (E_RNA) where: Base-Base interactions energy: -83.351 where: short stacking energy: -67.768 Base-Backbone interact. energy: 1.840 local terms energy: -142.319938 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: 2.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -291.336319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.336319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.336319 (E_RNA) where: Base-Base interactions energy: -139.155 where: short stacking energy: -85.872 Base-Backbone interact. energy: -0.709 local terms energy: -151.472633 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -16.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -230.619063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.619063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.619063 (E_RNA) where: Base-Base interactions energy: -108.112 where: short stacking energy: -50.243 Base-Backbone interact. energy: -0.549 local terms energy: -121.957873 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: 9.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -760.780779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.780779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.780779 (E_RNA) where: Base-Base interactions energy: -495.848 where: short stacking energy: -250.420 Base-Backbone interact. energy: -1.264 local terms energy: -263.668337 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -81.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -738.418491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.418491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.418491 (E_RNA) where: Base-Base interactions energy: -485.713 where: short stacking energy: -199.572 Base-Backbone interact. energy: -0.299 local terms energy: -252.406775 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -60.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -672.515180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.515180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.515180 (E_RNA) where: Base-Base interactions energy: -464.977 where: short stacking energy: -190.844 Base-Backbone interact. energy: -0.198 local terms energy: -207.339787 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -634.756005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.756005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.756005 (E_RNA) where: Base-Base interactions energy: -416.490 where: short stacking energy: -182.440 Base-Backbone interact. energy: 2.051 local terms energy: -220.317186 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -568.745433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.745433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.745433 (E_RNA) where: Base-Base interactions energy: -356.239 where: short stacking energy: -169.461 Base-Backbone interact. energy: -2.475 local terms energy: -210.031979 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -452.915467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.915467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.915467 (E_RNA) where: Base-Base interactions energy: -274.282 where: short stacking energy: -132.456 Base-Backbone interact. energy: -2.686 local terms energy: -175.946989 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -39.198 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: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -382.942111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.942111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.942111 (E_RNA) where: Base-Base interactions energy: -216.822 where: short stacking energy: -116.342 Base-Backbone interact. energy: -0.428 local terms energy: -165.691666 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -300.272050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.272050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.272050 (E_RNA) where: Base-Base interactions energy: -165.416 where: short stacking energy: -88.902 Base-Backbone interact. energy: -2.048 local terms energy: -132.808248 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -8.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -220.301796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.301796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.301796 (E_RNA) where: Base-Base interactions energy: -80.092 where: short stacking energy: -65.759 Base-Backbone interact. energy: 1.086 local terms energy: -141.296261 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -13.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -189.348185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.348185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.348185 (E_RNA) where: Base-Base interactions energy: -69.410 where: short stacking energy: -66.713 Base-Backbone interact. energy: 2.212 local terms energy: -122.150897 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: 4.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -760.749364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.749364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.749364 (E_RNA) where: Base-Base interactions energy: -492.054 where: short stacking energy: -230.901 Base-Backbone interact. energy: -1.863 local terms energy: -266.832148 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -77.673 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: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -740.692444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.692444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.692444 (E_RNA) where: Base-Base interactions energy: -509.581 where: short stacking energy: -212.555 Base-Backbone interact. energy: -0.498 local terms energy: -230.613202 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -30.898 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: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -684.776737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.776737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.776737 (E_RNA) where: Base-Base interactions energy: -465.185 where: short stacking energy: -197.478 Base-Backbone interact. energy: -1.397 local terms energy: -218.194592 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -40.244 tors. eta vs tors. theta energy: -43.632 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: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -621.213845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.213845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.213845 (E_RNA) where: Base-Base interactions energy: -404.932 where: short stacking energy: -179.880 Base-Backbone interact. energy: 1.135 local terms energy: -217.416717 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -47.634 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: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -566.985670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.985670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.985670 (E_RNA) where: Base-Base interactions energy: -350.844 where: short stacking energy: -172.041 Base-Backbone interact. energy: -1.103 local terms energy: -215.037851 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -458.687278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.687278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.687278 (E_RNA) where: Base-Base interactions energy: -287.286 where: short stacking energy: -143.757 Base-Backbone interact. energy: -0.300 local terms energy: -171.100836 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -33.044 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: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -342.224443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.224443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.224443 (E_RNA) where: Base-Base interactions energy: -183.200 where: short stacking energy: -116.088 Base-Backbone interact. energy: 0.212 local terms energy: -159.235846 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -19.903 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: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -380.249891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.249891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.249891 (E_RNA) where: Base-Base interactions energy: -221.321 where: short stacking energy: -111.418 Base-Backbone interact. energy: -1.182 local terms energy: -157.747446 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -212.270188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.270188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.270188 (E_RNA) where: Base-Base interactions energy: -74.055 where: short stacking energy: -54.274 Base-Backbone interact. energy: 0.521 local terms energy: -138.736076 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: 4.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -199.858724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.858724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.858724 (E_RNA) where: Base-Base interactions energy: -76.275 where: short stacking energy: -64.455 Base-Backbone interact. energy: -1.088 local terms energy: -122.496253 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: 5.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -768.596854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.596854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.596854 (E_RNA) where: Base-Base interactions energy: -499.731 where: short stacking energy: -256.309 Base-Backbone interact. energy: -1.063 local terms energy: -267.802821 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -84.934 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: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -714.538316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.538316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.538316 (E_RNA) where: Base-Base interactions energy: -483.964 where: short stacking energy: -203.803 Base-Backbone interact. energy: -0.803 local terms energy: -229.771409 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -51.446 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -55.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -672.929868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.929868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.929868 (E_RNA) where: Base-Base interactions energy: -468.996 where: short stacking energy: -203.747 Base-Backbone interact. energy: 1.781 local terms energy: -205.715063 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -59.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -639.848522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.848522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.848522 (E_RNA) where: Base-Base interactions energy: -415.700 where: short stacking energy: -181.171 Base-Backbone interact. energy: -1.235 local terms energy: -222.913486 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -36.603 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: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -565.716158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.716158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.716158 (E_RNA) where: Base-Base interactions energy: -360.988 where: short stacking energy: -182.677 Base-Backbone interact. energy: 0.579 local terms energy: -205.307722 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -430.469468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.469468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.469468 (E_RNA) where: Base-Base interactions energy: -266.745 where: short stacking energy: -136.064 Base-Backbone interact. energy: -1.330 local terms energy: -162.394680 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -14.990 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: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -266.884086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.884086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.884086 (E_RNA) where: Base-Base interactions energy: -116.992 where: short stacking energy: -78.516 Base-Backbone interact. energy: 0.945 local terms energy: -150.836755 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -11.853 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: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -370.587916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.587916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.587916 (E_RNA) where: Base-Base interactions energy: -204.941 where: short stacking energy: -107.852 Base-Backbone interact. energy: -3.095 local terms energy: -162.551523 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -13.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -222.143517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.143517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.143517 (E_RNA) where: Base-Base interactions energy: -75.732 where: short stacking energy: -73.198 Base-Backbone interact. energy: -1.098 local terms energy: -145.313529 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: 1.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -203.062434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.062434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.062434 (E_RNA) where: Base-Base interactions energy: -67.317 where: short stacking energy: -63.305 Base-Backbone interact. energy: -0.356 local terms energy: -135.389199 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -743.406638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.406638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.406638 (E_RNA) where: Base-Base interactions energy: -479.834 where: short stacking energy: -227.476 Base-Backbone interact. energy: -1.605 local terms energy: -261.968024 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -76.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -734.445468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.445468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.445468 (E_RNA) where: Base-Base interactions energy: -499.482 where: short stacking energy: -207.760 Base-Backbone interact. energy: -0.669 local terms energy: -234.294316 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -58.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -649.855613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.855613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.855613 (E_RNA) where: Base-Base interactions energy: -433.700 where: short stacking energy: -195.244 Base-Backbone interact. energy: -0.444 local terms energy: -215.711416 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -56.554 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: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -656.379305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.379305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.379305 (E_RNA) where: Base-Base interactions energy: -453.745 where: short stacking energy: -183.449 Base-Backbone interact. energy: -0.889 local terms energy: -201.744771 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -553.889599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.889599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.889599 (E_RNA) where: Base-Base interactions energy: -350.441 where: short stacking energy: -187.043 Base-Backbone interact. energy: -1.248 local terms energy: -202.200587 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -440.871729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.871729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.871729 (E_RNA) where: Base-Base interactions energy: -259.658 where: short stacking energy: -144.793 Base-Backbone interact. energy: -1.022 local terms energy: -180.191501 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -396.635667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.635667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.635667 (E_RNA) where: Base-Base interactions energy: -226.968 where: short stacking energy: -103.492 Base-Backbone interact. energy: -0.253 local terms energy: -169.414747 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -25.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -218.870631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.870631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.870631 (E_RNA) where: Base-Base interactions energy: -81.094 where: short stacking energy: -61.893 Base-Backbone interact. energy: -0.523 local terms energy: -137.253414 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: 2.205 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: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -192.598231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.598231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.598231 (E_RNA) where: Base-Base interactions energy: -61.905 where: short stacking energy: -57.762 Base-Backbone interact. energy: -1.717 local terms energy: -128.975992 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: 6.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -191.951368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.951368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.951368 (E_RNA) where: Base-Base interactions energy: -74.246 where: short stacking energy: -51.691 Base-Backbone interact. energy: -0.267 local terms energy: -117.438363 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: 10.838 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: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -743.791304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.791304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.791304 (E_RNA) where: Base-Base interactions energy: -478.180 where: short stacking energy: -229.178 Base-Backbone interact. energy: -1.146 local terms energy: -264.464673 where: bonds (distance) C4'-P energy: -44.568 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -44.172 tors. eta vs tors. theta energy: -74.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -742.471304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.471304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.471304 (E_RNA) where: Base-Base interactions energy: -515.555 where: short stacking energy: -211.705 Base-Backbone interact. energy: -0.693 local terms energy: -226.223455 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -60.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -657.383521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.383521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.383521 (E_RNA) where: Base-Base interactions energy: -437.278 where: short stacking energy: -199.858 Base-Backbone interact. energy: -0.769 local terms energy: -219.335939 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -57.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -628.820710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.820710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.820710 (E_RNA) where: Base-Base interactions energy: -422.000 where: short stacking energy: -178.986 Base-Backbone interact. energy: 0.105 local terms energy: -206.925834 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -31.065 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: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -516.149758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.149758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.149758 (E_RNA) where: Base-Base interactions energy: -320.362 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.550 local terms energy: -195.237635 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -27.442 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: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -382.787705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.787705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.787705 (E_RNA) where: Base-Base interactions energy: -207.654 where: short stacking energy: -115.911 Base-Backbone interact. energy: 1.747 local terms energy: -176.880049 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -421.294151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.294151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.294151 (E_RNA) where: Base-Base interactions energy: -259.223 where: short stacking energy: -130.322 Base-Backbone interact. energy: -1.832 local terms energy: -160.238380 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -29.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -228.742956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.742956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.742956 (E_RNA) where: Base-Base interactions energy: -106.233 where: short stacking energy: -77.215 Base-Backbone interact. energy: 3.030 local terms energy: -125.540648 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -220.031221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.031221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.031221 (E_RNA) where: Base-Base interactions energy: -79.283 where: short stacking energy: -65.370 Base-Backbone interact. energy: -1.411 local terms energy: -139.337277 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: 0.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -208.470826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.470826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.470826 (E_RNA) where: Base-Base interactions energy: -76.968 where: short stacking energy: -46.221 Base-Backbone interact. energy: -1.103 local terms energy: -130.399295 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: 7.105 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: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -727.889567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.889567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.889567 (E_RNA) where: Base-Base interactions energy: -490.222 where: short stacking energy: -205.393 Base-Backbone interact. energy: -0.631 local terms energy: -237.037076 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -60.723 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: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -742.404336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.404336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.404336 (E_RNA) where: Base-Base interactions energy: -489.401 where: short stacking energy: -224.808 Base-Backbone interact. energy: -1.002 local terms energy: -252.001364 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -72.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -648.251545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.251545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.251545 (E_RNA) where: Base-Base interactions energy: -423.768 where: short stacking energy: -193.527 Base-Backbone interact. energy: -0.337 local terms energy: -224.147100 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -62.260 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: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -642.967952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.967952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.967952 (E_RNA) where: Base-Base interactions energy: -423.318 where: short stacking energy: -178.384 Base-Backbone interact. energy: -1.724 local terms energy: -217.925992 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -561.416371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.416371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.416371 (E_RNA) where: Base-Base interactions energy: -349.830 where: short stacking energy: -176.188 Base-Backbone interact. energy: -0.015 local terms energy: -211.571451 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -46.604 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: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -442.801255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.801255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.801255 (E_RNA) where: Base-Base interactions energy: -272.613 where: short stacking energy: -149.744 Base-Backbone interact. energy: -1.628 local terms energy: -168.560073 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -424.673792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.673792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.673792 (E_RNA) where: Base-Base interactions energy: -261.575 where: short stacking energy: -125.343 Base-Backbone interact. energy: -1.548 local terms energy: -161.551115 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -16.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -274.900843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.900843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.900843 (E_RNA) where: Base-Base interactions energy: -130.114 where: short stacking energy: -97.057 Base-Backbone interact. energy: 1.111 local terms energy: -145.898323 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -22.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -228.528235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.528235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.528235 (E_RNA) where: Base-Base interactions energy: -104.066 where: short stacking energy: -82.995 Base-Backbone interact. energy: 1.413 local terms energy: -125.874569 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -194.785407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.785407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.785407 (E_RNA) where: Base-Base interactions energy: -102.643 where: short stacking energy: -81.013 Base-Backbone interact. energy: -0.841 local terms energy: -91.301784 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -1.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -772.174966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.174966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.174966 (E_RNA) where: Base-Base interactions energy: -520.169 where: short stacking energy: -216.385 Base-Backbone interact. energy: -1.246 local terms energy: -250.760122 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -69.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -727.253530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.253530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.253530 (E_RNA) where: Base-Base interactions energy: -477.899 where: short stacking energy: -242.041 Base-Backbone interact. energy: -1.858 local terms energy: -247.496381 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -75.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -655.764328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.764328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.764328 (E_RNA) where: Base-Base interactions energy: -431.888 where: short stacking energy: -203.641 Base-Backbone interact. energy: -0.132 local terms energy: -223.744365 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -60.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -639.017407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.017407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.017407 (E_RNA) where: Base-Base interactions energy: -436.465 where: short stacking energy: -198.154 Base-Backbone interact. energy: -2.123 local terms energy: -200.429024 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -54.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -495.124119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.124119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.124119 (E_RNA) where: Base-Base interactions energy: -304.811 where: short stacking energy: -150.570 Base-Backbone interact. energy: -1.845 local terms energy: -188.467434 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -32.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -481.013155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.013155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.013155 (E_RNA) where: Base-Base interactions energy: -287.231 where: short stacking energy: -141.434 Base-Backbone interact. energy: -0.304 local terms energy: -193.478583 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -383.153028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.153028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.153028 (E_RNA) where: Base-Base interactions energy: -211.090 where: short stacking energy: -110.530 Base-Backbone interact. energy: 2.656 local terms energy: -174.719289 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -17.430 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: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -244.628971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.628971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.628971 (E_RNA) where: Base-Base interactions energy: -94.671 where: short stacking energy: -90.794 Base-Backbone interact. energy: 1.417 local terms energy: -151.374668 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -239.697272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.697272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.697272 (E_RNA) where: Base-Base interactions energy: -103.421 where: short stacking energy: -77.615 Base-Backbone interact. energy: -0.931 local terms energy: -135.344895 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -2.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -187.858542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.858542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.858542 (E_RNA) where: Base-Base interactions energy: -47.056 where: short stacking energy: -38.718 Base-Backbone interact. energy: -0.917 local terms energy: -139.885496 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -37.313 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: 4.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -765.753694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.753694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.753694 (E_RNA) where: Base-Base interactions energy: -523.387 where: short stacking energy: -230.880 Base-Backbone interact. energy: -0.087 local terms energy: -242.279195 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -49.772 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -72.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -723.393071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.393071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.393071 (E_RNA) where: Base-Base interactions energy: -472.078 where: short stacking energy: -238.242 Base-Backbone interact. energy: -1.751 local terms energy: -249.564056 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -72.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -657.152207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.152207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.152207 (E_RNA) where: Base-Base interactions energy: -427.051 where: short stacking energy: -199.679 Base-Backbone interact. energy: -1.163 local terms energy: -228.937888 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -648.388969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.388969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.388969 (E_RNA) where: Base-Base interactions energy: -428.869 where: short stacking energy: -191.974 Base-Backbone interact. energy: -1.538 local terms energy: -217.982183 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -532.881882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.881882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.881882 (E_RNA) where: Base-Base interactions energy: -337.291 where: short stacking energy: -178.420 Base-Backbone interact. energy: -0.850 local terms energy: -194.740977 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -427.245376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.245376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.245376 (E_RNA) where: Base-Base interactions energy: -253.374 where: short stacking energy: -143.827 Base-Backbone interact. energy: -0.514 local terms energy: -173.357319 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -32.792 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: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -370.866918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.866918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.866918 (E_RNA) where: Base-Base interactions energy: -204.128 where: short stacking energy: -98.991 Base-Backbone interact. energy: -2.193 local terms energy: -164.545694 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -17.124 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: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -256.716791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.716791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.716791 (E_RNA) where: Base-Base interactions energy: -96.589 where: short stacking energy: -91.975 Base-Backbone interact. energy: 0.398 local terms energy: -160.525818 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -8.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -212.110418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.110418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.110418 (E_RNA) where: Base-Base interactions energy: -76.196 where: short stacking energy: -60.053 Base-Backbone interact. energy: 1.646 local terms energy: -137.560821 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -4.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -186.175208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.175208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.175208 (E_RNA) where: Base-Base interactions energy: -52.819 where: short stacking energy: -42.215 Base-Backbone interact. energy: -0.658 local terms energy: -132.698255 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: 0.208 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: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -766.530198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.530198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.530198 (E_RNA) where: Base-Base interactions energy: -540.927 where: short stacking energy: -217.076 Base-Backbone interact. energy: 5.374 local terms energy: -230.977312 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -61.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -723.354620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.354620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.354620 (E_RNA) where: Base-Base interactions energy: -488.433 where: short stacking energy: -232.605 Base-Backbone interact. energy: -2.367 local terms energy: -232.554726 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -69.634 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: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -639.244941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.244941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.244941 (E_RNA) where: Base-Base interactions energy: -424.518 where: short stacking energy: -181.034 Base-Backbone interact. energy: -3.039 local terms energy: -211.688151 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -43.265 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: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -627.413213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.413213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.413213 (E_RNA) where: Base-Base interactions energy: -413.375 where: short stacking energy: -189.526 Base-Backbone interact. energy: -1.090 local terms energy: -212.947620 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -56.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -526.723080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.723080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.723080 (E_RNA) where: Base-Base interactions energy: -319.115 where: short stacking energy: -151.689 Base-Backbone interact. energy: -1.904 local terms energy: -205.703650 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -411.289297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.289297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.289297 (E_RNA) where: Base-Base interactions energy: -245.801 where: short stacking energy: -120.616 Base-Backbone interact. energy: -0.538 local terms energy: -164.950701 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -20.813 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: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -378.560563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.560563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.560563 (E_RNA) where: Base-Base interactions energy: -198.467 where: short stacking energy: -111.140 Base-Backbone interact. energy: -0.559 local terms energy: -179.534953 where: bonds (distance) C4'-P energy: -49.514 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -29.087 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: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -207.825158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.825158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.825158 (E_RNA) where: Base-Base interactions energy: -61.908 where: short stacking energy: -39.680 Base-Backbone interact. energy: -0.992 local terms energy: -144.925696 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: 3.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -224.108797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.108797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.108797 (E_RNA) where: Base-Base interactions energy: -90.491 where: short stacking energy: -67.700 Base-Backbone interact. energy: 0.875 local terms energy: -134.492558 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: 6.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -210.380182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.380182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.380182 (E_RNA) where: Base-Base interactions energy: -67.473 where: short stacking energy: -64.979 Base-Backbone interact. energy: -0.384 local terms energy: -142.522878 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -757.299693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.299693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.299693 (E_RNA) where: Base-Base interactions energy: -521.800 where: short stacking energy: -221.579 Base-Backbone interact. energy: 0.364 local terms energy: -235.864509 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -65.837 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: 120 Temperature: 0.950000 Total energy: -724.749011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.749011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.749011 (E_RNA) where: Base-Base interactions energy: -472.995 where: short stacking energy: -212.550 Base-Backbone interact. energy: -3.359 local terms energy: -248.394703 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -70.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -656.315459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.315459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.315459 (E_RNA) where: Base-Base interactions energy: -416.458 where: short stacking energy: -187.550 Base-Backbone interact. energy: -0.046 local terms energy: -239.811474 where: bonds (distance) C4'-P energy: -52.532 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -59.936 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: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -623.608222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.608222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.608222 (E_RNA) where: Base-Base interactions energy: -418.641 where: short stacking energy: -195.648 Base-Backbone interact. energy: -0.807 local terms energy: -204.160498 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -51.629 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: 120 Temperature: 1.100000 Total energy: -514.987995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.987995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.987995 (E_RNA) where: Base-Base interactions energy: -319.153 where: short stacking energy: -153.452 Base-Backbone interact. energy: -1.092 local terms energy: -194.743666 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -36.128 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: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -501.923149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.923149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.923149 (E_RNA) where: Base-Base interactions energy: -303.562 where: short stacking energy: -139.113 Base-Backbone interact. energy: -0.873 local terms energy: -197.487824 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -371.303920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.303920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.303920 (E_RNA) where: Base-Base interactions energy: -216.943 where: short stacking energy: -104.237 Base-Backbone interact. energy: -2.212 local terms energy: -152.148585 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -14.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -219.527628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.527628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.527628 (E_RNA) where: Base-Base interactions energy: -104.935 where: short stacking energy: -85.112 Base-Backbone interact. energy: 1.157 local terms energy: -115.749091 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -2.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -212.805331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.805331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.805331 (E_RNA) where: Base-Base interactions energy: -64.600 where: short stacking energy: -48.419 Base-Backbone interact. energy: -0.960 local terms energy: -147.245193 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: 9.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -206.254005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.254005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.254005 (E_RNA) where: Base-Base interactions energy: -82.267 where: short stacking energy: -63.371 Base-Backbone interact. energy: 0.600 local terms energy: -124.587015 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: 6.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -753.265483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.265483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.265483 (E_RNA) where: Base-Base interactions energy: -506.422 where: short stacking energy: -213.818 Base-Backbone interact. energy: -0.561 local terms energy: -246.281835 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -67.535 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: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -717.495424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.495424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.495424 (E_RNA) where: Base-Base interactions energy: -473.123 where: short stacking energy: -204.568 Base-Backbone interact. energy: -1.028 local terms energy: -243.344997 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -71.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -665.642496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.642496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.642496 (E_RNA) where: Base-Base interactions energy: -440.679 where: short stacking energy: -195.608 Base-Backbone interact. energy: -0.800 local terms energy: -224.164286 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -60.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -621.655119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.655119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.655119 (E_RNA) where: Base-Base interactions energy: -410.206 where: short stacking energy: -180.447 Base-Backbone interact. energy: 0.280 local terms energy: -211.728972 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -530.085806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.085806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.085806 (E_RNA) where: Base-Base interactions energy: -338.952 where: short stacking energy: -151.214 Base-Backbone interact. energy: -2.184 local terms energy: -188.949823 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -36.739 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: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -514.092359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.092359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.092359 (E_RNA) where: Base-Base interactions energy: -325.065 where: short stacking energy: -128.642 Base-Backbone interact. energy: -1.469 local terms energy: -187.559206 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -38.025 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: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -415.238772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.238772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.238772 (E_RNA) where: Base-Base interactions energy: -250.507 where: short stacking energy: -129.011 Base-Backbone interact. energy: 0.503 local terms energy: -165.235436 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -23.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -227.303699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.303699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.303699 (E_RNA) where: Base-Base interactions energy: -86.718 where: short stacking energy: -69.924 Base-Backbone interact. energy: 0.530 local terms energy: -141.115426 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: 7.076 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: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -270.538602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.538602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.538602 (E_RNA) where: Base-Base interactions energy: -137.352 where: short stacking energy: -72.572 Base-Backbone interact. energy: -1.036 local terms energy: -132.150761 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -7.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -202.218852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.218852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.218852 (E_RNA) where: Base-Base interactions energy: -89.748 where: short stacking energy: -67.974 Base-Backbone interact. energy: 0.207 local terms energy: -112.678240 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: 2.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -752.893682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.893682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.893682 (E_RNA) where: Base-Base interactions energy: -501.936 where: short stacking energy: -243.376 Base-Backbone interact. energy: -0.520 local terms energy: -250.437354 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -66.738 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -726.633198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.633198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.633198 (E_RNA) where: Base-Base interactions energy: -481.858 where: short stacking energy: -201.523 Base-Backbone interact. energy: 0.431 local terms energy: -245.206573 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -65.790 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: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -658.084520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.084520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.084520 (E_RNA) where: Base-Base interactions energy: -442.405 where: short stacking energy: -193.569 Base-Backbone interact. energy: -1.539 local terms energy: -214.141349 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -616.173355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.173355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.173355 (E_RNA) where: Base-Base interactions energy: -399.127 where: short stacking energy: -184.428 Base-Backbone interact. energy: -1.580 local terms energy: -215.466840 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -55.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -565.619206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.619206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.619206 (E_RNA) where: Base-Base interactions energy: -357.375 where: short stacking energy: -171.867 Base-Backbone interact. energy: -1.912 local terms energy: -206.332396 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -22.997 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: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -511.980984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.980984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.980984 (E_RNA) where: Base-Base interactions energy: -328.844 where: short stacking energy: -145.377 Base-Backbone interact. energy: -0.177 local terms energy: -182.959800 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -37.519 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: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -397.405137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.405137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.405137 (E_RNA) where: Base-Base interactions energy: -246.371 where: short stacking energy: -114.363 Base-Backbone interact. energy: 0.783 local terms energy: -151.817102 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -244.010854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.010854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.010854 (E_RNA) where: Base-Base interactions energy: -100.995 where: short stacking energy: -78.182 Base-Backbone interact. energy: -0.565 local terms energy: -142.450834 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -1.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -279.282707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.282707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.282707 (E_RNA) where: Base-Base interactions energy: -144.793 where: short stacking energy: -67.584 Base-Backbone interact. energy: 0.193 local terms energy: -134.683031 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -3.054 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: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -210.419629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.419629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.419629 (E_RNA) where: Base-Base interactions energy: -79.803 where: short stacking energy: -76.268 Base-Backbone interact. energy: 1.453 local terms energy: -132.069565 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -10.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -747.966254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.966254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.966254 (E_RNA) where: Base-Base interactions energy: -498.415 where: short stacking energy: -232.883 Base-Backbone interact. energy: -1.178 local terms energy: -248.373446 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -71.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -747.979361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.979361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.979361 (E_RNA) where: Base-Base interactions energy: -521.209 where: short stacking energy: -222.118 Base-Backbone interact. energy: -1.547 local terms energy: -225.224113 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -71.963 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: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -659.943782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.943782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.943782 (E_RNA) where: Base-Base interactions energy: -443.470 where: short stacking energy: -190.748 Base-Backbone interact. energy: -0.066 local terms energy: -216.407062 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -31.448 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: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -611.438908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.438908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.438908 (E_RNA) where: Base-Base interactions energy: -381.832 where: short stacking energy: -181.936 Base-Backbone interact. energy: -2.227 local terms energy: -227.379362 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -54.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -633.365351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.365351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.365351 (E_RNA) where: Base-Base interactions energy: -410.608 where: short stacking energy: -183.017 Base-Backbone interact. energy: 0.213 local terms energy: -222.969685 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -55.694 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: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -463.471013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.471013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.471013 (E_RNA) where: Base-Base interactions energy: -290.844 where: short stacking energy: -145.213 Base-Backbone interact. energy: -0.904 local terms energy: -171.723450 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -26.016 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: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -371.322001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.322001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.322001 (E_RNA) where: Base-Base interactions energy: -205.162 where: short stacking energy: -118.595 Base-Backbone interact. energy: -1.733 local terms energy: -164.427293 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -20.281 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: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -216.931690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.931690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.931690 (E_RNA) where: Base-Base interactions energy: -82.943 where: short stacking energy: -63.548 Base-Backbone interact. energy: -0.631 local terms energy: -133.358033 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -3.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -201.046835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.046835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.046835 (E_RNA) where: Base-Base interactions energy: -85.458 where: short stacking energy: -72.132 Base-Backbone interact. energy: -1.430 local terms energy: -114.158367 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: 0.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -178.488789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.488789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.488789 (E_RNA) where: Base-Base interactions energy: -64.979 where: short stacking energy: -47.784 Base-Backbone interact. energy: -0.983 local terms energy: -112.526765 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: 14.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -753.972830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.972830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.972830 (E_RNA) where: Base-Base interactions energy: -507.036 where: short stacking energy: -228.095 Base-Backbone interact. energy: 1.552 local terms energy: -248.489333 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -67.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -735.838334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.838334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.838334 (E_RNA) where: Base-Base interactions energy: -487.840 where: short stacking energy: -238.302 Base-Backbone interact. energy: -1.384 local terms energy: -246.614257 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -71.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -672.252658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.252658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.252658 (E_RNA) where: Base-Base interactions energy: -442.586 where: short stacking energy: -192.156 Base-Backbone interact. energy: 0.070 local terms energy: -229.736312 where: bonds (distance) C4'-P energy: -52.093 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -56.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -602.064103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.064103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.064103 (E_RNA) where: Base-Base interactions energy: -389.239 where: short stacking energy: -185.624 Base-Backbone interact. energy: -2.083 local terms energy: -210.741565 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -596.759393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.759393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.759393 (E_RNA) where: Base-Base interactions energy: -395.200 where: short stacking energy: -183.175 Base-Backbone interact. energy: 0.258 local terms energy: -201.816946 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -54.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -484.568157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.568157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.568157 (E_RNA) where: Base-Base interactions energy: -303.464 where: short stacking energy: -152.111 Base-Backbone interact. energy: -0.606 local terms energy: -180.497760 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -246.632202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.632202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.632202 (E_RNA) where: Base-Base interactions energy: -94.425 where: short stacking energy: -77.319 Base-Backbone interact. energy: 1.928 local terms energy: -154.135473 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -9.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -306.684478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.684478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.684478 (E_RNA) where: Base-Base interactions energy: -151.077 where: short stacking energy: -81.422 Base-Backbone interact. energy: -1.732 local terms energy: -153.875285 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -10.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -207.322064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.322064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.322064 (E_RNA) where: Base-Base interactions energy: -71.791 where: short stacking energy: -68.489 Base-Backbone interact. energy: -0.728 local terms energy: -134.802794 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -9.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -189.543376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.543376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.543376 (E_RNA) where: Base-Base interactions energy: -73.851 where: short stacking energy: -52.960 Base-Backbone interact. energy: -0.373 local terms energy: -115.319426 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: 10.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -760.391461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.391461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.391461 (E_RNA) where: Base-Base interactions energy: -527.279 where: short stacking energy: -222.871 Base-Backbone interact. energy: -0.950 local terms energy: -232.162644 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -64.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -716.882876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.882876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.882876 (E_RNA) where: Base-Base interactions energy: -469.777 where: short stacking energy: -225.021 Base-Backbone interact. energy: -1.704 local terms energy: -245.401276 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -74.600 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: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -681.069940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.069940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.069940 (E_RNA) where: Base-Base interactions energy: -448.496 where: short stacking energy: -202.444 Base-Backbone interact. energy: -1.264 local terms energy: -231.309084 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -58.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -629.617550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.617550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.617550 (E_RNA) where: Base-Base interactions energy: -427.563 where: short stacking energy: -171.919 Base-Backbone interact. energy: -2.582 local terms energy: -199.472603 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -41.104 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: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -540.026078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.026078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.026078 (E_RNA) where: Base-Base interactions energy: -336.350 where: short stacking energy: -161.833 Base-Backbone interact. energy: -1.483 local terms energy: -202.192753 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -45.227 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: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -472.025875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.025875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.025875 (E_RNA) where: Base-Base interactions energy: -285.888 where: short stacking energy: -145.676 Base-Backbone interact. energy: -0.644 local terms energy: -185.494367 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -259.670151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.670151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.670151 (E_RNA) where: Base-Base interactions energy: -102.296 where: short stacking energy: -84.459 Base-Backbone interact. energy: -0.533 local terms energy: -156.841241 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -324.540907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.540907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.540907 (E_RNA) where: Base-Base interactions energy: -164.849 where: short stacking energy: -115.213 Base-Backbone interact. energy: -0.153 local terms energy: -159.538823 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -236.223865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.223865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.223865 (E_RNA) where: Base-Base interactions energy: -85.985 where: short stacking energy: -76.453 Base-Backbone interact. energy: -1.846 local terms energy: -148.393264 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -7.860 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: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -217.198975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.198975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.198975 (E_RNA) where: Base-Base interactions energy: -73.708 where: short stacking energy: -61.084 Base-Backbone interact. energy: 1.936 local terms energy: -145.426576 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -5.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -761.761354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.761354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.761354 (E_RNA) where: Base-Base interactions energy: -515.260 where: short stacking energy: -227.058 Base-Backbone interact. energy: -0.226 local terms energy: -246.274835 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -67.927 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: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -721.951221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.951221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.951221 (E_RNA) where: Base-Base interactions energy: -473.909 where: short stacking energy: -220.960 Base-Backbone interact. energy: -2.186 local terms energy: -245.856458 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -71.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -659.604368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.604368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.604368 (E_RNA) where: Base-Base interactions energy: -432.918 where: short stacking energy: -190.255 Base-Backbone interact. energy: 0.082 local terms energy: -226.768450 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -54.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -617.251282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.251282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.251282 (E_RNA) where: Base-Base interactions energy: -419.165 where: short stacking energy: -178.655 Base-Backbone interact. energy: -1.110 local terms energy: -196.976428 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -543.607763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.607763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.607763 (E_RNA) where: Base-Base interactions energy: -350.750 where: short stacking energy: -173.013 Base-Backbone interact. energy: 1.045 local terms energy: -193.902346 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -471.759594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.759594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.759594 (E_RNA) where: Base-Base interactions energy: -291.379 where: short stacking energy: -141.748 Base-Backbone interact. energy: -2.452 local terms energy: -177.928833 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -31.743 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: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -310.569682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.569682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.569682 (E_RNA) where: Base-Base interactions energy: -150.213 where: short stacking energy: -103.954 Base-Backbone interact. energy: -0.300 local terms energy: -160.057222 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -19.100 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: 126 Temperature: 1.250000 Total energy: -217.997455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.997455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.997455 (E_RNA) where: Base-Base interactions energy: -84.055 where: short stacking energy: -69.983 Base-Backbone interact. energy: -1.578 local terms energy: -132.364570 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: 0.296 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: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -205.692679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.692679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.692679 (E_RNA) where: Base-Base interactions energy: -85.390 where: short stacking energy: -55.581 Base-Backbone interact. energy: -0.174 local terms energy: -120.129137 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: 4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -195.037190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.037190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.037190 (E_RNA) where: Base-Base interactions energy: -79.570 where: short stacking energy: -68.527 Base-Backbone interact. energy: 0.384 local terms energy: -115.851723 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: 6.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -773.676599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.676599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.676599 (E_RNA) where: Base-Base interactions energy: -531.647 where: short stacking energy: -227.941 Base-Backbone interact. energy: -0.233 local terms energy: -241.797267 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -68.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -710.173002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.173002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.173002 (E_RNA) where: Base-Base interactions energy: -451.188 where: short stacking energy: -209.763 Base-Backbone interact. energy: -0.794 local terms energy: -258.190659 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -53.631 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -68.485 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: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -650.634363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.634363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.634363 (E_RNA) where: Base-Base interactions energy: -426.010 where: short stacking energy: -187.818 Base-Backbone interact. energy: -0.584 local terms energy: -224.040261 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -57.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -628.916572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.916572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.916572 (E_RNA) where: Base-Base interactions energy: -422.386 where: short stacking energy: -182.989 Base-Backbone interact. energy: -1.125 local terms energy: -205.406460 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -47.263 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: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -511.969192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.969192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.969192 (E_RNA) where: Base-Base interactions energy: -317.637 where: short stacking energy: -162.338 Base-Backbone interact. energy: -0.337 local terms energy: -193.994861 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -456.172577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.172577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.172577 (E_RNA) where: Base-Base interactions energy: -274.604 where: short stacking energy: -129.261 Base-Backbone interact. energy: 0.778 local terms energy: -182.346172 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -31.591 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: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -294.176718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.176718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.176718 (E_RNA) where: Base-Base interactions energy: -144.914 where: short stacking energy: -87.825 Base-Backbone interact. energy: -0.864 local terms energy: -148.398403 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -9.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -240.745089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.745089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.745089 (E_RNA) where: Base-Base interactions energy: -92.118 where: short stacking energy: -71.043 Base-Backbone interact. energy: -0.124 local terms energy: -148.503362 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -3.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -205.324250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.324250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.324250 (E_RNA) where: Base-Base interactions energy: -82.199 where: short stacking energy: -75.259 Base-Backbone interact. energy: -0.597 local terms energy: -122.527858 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -22.427 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: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -192.112350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.112350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.112350 (E_RNA) where: Base-Base interactions energy: -69.945 where: short stacking energy: -48.206 Base-Backbone interact. energy: 0.785 local terms energy: -122.952128 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: 8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -757.287665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.287665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.287665 (E_RNA) where: Base-Base interactions energy: -498.832 where: short stacking energy: -244.055 Base-Backbone interact. energy: -0.442 local terms energy: -258.014269 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -51.708 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -77.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -730.305847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.305847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.305847 (E_RNA) where: Base-Base interactions energy: -487.338 where: short stacking energy: -217.683 Base-Backbone interact. energy: -0.430 local terms energy: -242.538023 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -66.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -651.237064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.237064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.237064 (E_RNA) where: Base-Base interactions energy: -428.498 where: short stacking energy: -178.105 Base-Backbone interact. energy: -0.808 local terms energy: -221.931001 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -60.138 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: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -637.729077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.729077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.729077 (E_RNA) where: Base-Base interactions energy: -420.284 where: short stacking energy: -178.042 Base-Backbone interact. energy: 2.517 local terms energy: -219.962734 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -45.601 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: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -512.729672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.729672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.729672 (E_RNA) where: Base-Base interactions energy: -306.262 where: short stacking energy: -154.424 Base-Backbone interact. energy: 2.042 local terms energy: -208.509239 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -455.808453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.808453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.808453 (E_RNA) where: Base-Base interactions energy: -280.775 where: short stacking energy: -131.960 Base-Backbone interact. energy: -0.903 local terms energy: -174.129984 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -342.447920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.447920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.447920 (E_RNA) where: Base-Base interactions energy: -158.952 where: short stacking energy: -103.040 Base-Backbone interact. energy: -0.921 local terms energy: -182.575217 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -215.016987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.016987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.016987 (E_RNA) where: Base-Base interactions energy: -78.407 where: short stacking energy: -64.286 Base-Backbone interact. energy: -1.100 local terms energy: -135.510263 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: 3.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -202.356351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.356351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.356351 (E_RNA) where: Base-Base interactions energy: -63.650 where: short stacking energy: -52.869 Base-Backbone interact. energy: -0.866 local terms energy: -137.841024 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -32.955 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: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -180.131398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.131398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.131398 (E_RNA) where: Base-Base interactions energy: -64.566 where: short stacking energy: -52.322 Base-Backbone interact. energy: 1.601 local terms energy: -117.166409 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -4.711 tors. eta vs tors. theta energy: 9.021 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: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -731.384659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.384659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.384659 (E_RNA) where: Base-Base interactions energy: -478.521 where: short stacking energy: -228.580 Base-Backbone interact. energy: -0.471 local terms energy: -252.392319 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -53.915 flat angles P-C4'-P energy: -42.480 tors. eta vs tors. theta energy: -73.188 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: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -747.445066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.445066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.445066 (E_RNA) where: Base-Base interactions energy: -518.917 where: short stacking energy: -229.489 Base-Backbone interact. energy: -0.480 local terms energy: -228.048412 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -71.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -672.374004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.374004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.374004 (E_RNA) where: Base-Base interactions energy: -461.665 where: short stacking energy: -210.259 Base-Backbone interact. energy: -0.726 local terms energy: -209.982727 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -59.352 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: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -621.662776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.662776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.662776 (E_RNA) where: Base-Base interactions energy: -407.290 where: short stacking energy: -187.455 Base-Backbone interact. energy: -1.103 local terms energy: -213.269913 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -543.336309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.336309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.336309 (E_RNA) where: Base-Base interactions energy: -326.647 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.659 local terms energy: -216.030643 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -497.138532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.138532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.138532 (E_RNA) where: Base-Base interactions energy: -307.634 where: short stacking energy: -147.055 Base-Backbone interact. energy: 1.038 local terms energy: -190.542282 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -40.893 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: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -325.177692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.177692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.177692 (E_RNA) where: Base-Base interactions energy: -149.401 where: short stacking energy: -84.158 Base-Backbone interact. energy: -1.260 local terms energy: -174.516335 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -49.659 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -11.527 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: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -248.596838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.596838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.596838 (E_RNA) where: Base-Base interactions energy: -115.492 where: short stacking energy: -69.918 Base-Backbone interact. energy: 0.071 local terms energy: -133.176301 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -3.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -200.310024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.310024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.310024 (E_RNA) where: Base-Base interactions energy: -87.509 where: short stacking energy: -51.105 Base-Backbone interact. energy: 0.755 local terms energy: -113.555717 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -19.209 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: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -189.693189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.693189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.693189 (E_RNA) where: Base-Base interactions energy: -73.545 where: short stacking energy: -60.583 Base-Backbone interact. energy: 0.092 local terms energy: -116.240206 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: 12.023 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: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -758.240782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.240782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.240782 (E_RNA) where: Base-Base interactions energy: -519.250 where: short stacking energy: -223.641 Base-Backbone interact. energy: -0.298 local terms energy: -238.692622 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -65.275 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: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -738.662906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.662906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.662906 (E_RNA) where: Base-Base interactions energy: -481.625 where: short stacking energy: -241.234 Base-Backbone interact. energy: -1.055 local terms energy: -255.982078 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -75.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -646.503060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.503060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.503060 (E_RNA) where: Base-Base interactions energy: -430.023 where: short stacking energy: -186.135 Base-Backbone interact. energy: -0.052 local terms energy: -216.428434 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -53.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -633.210607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.210607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.210607 (E_RNA) where: Base-Base interactions energy: -417.874 where: short stacking energy: -172.809 Base-Backbone interact. energy: -3.082 local terms energy: -212.253756 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -22.662 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: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -570.538759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.538759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.538759 (E_RNA) where: Base-Base interactions energy: -363.185 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.460 local terms energy: -206.893901 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -51.831 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: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -493.851706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.851706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.851706 (E_RNA) where: Base-Base interactions energy: -302.339 where: short stacking energy: -156.661 Base-Backbone interact. energy: -1.511 local terms energy: -190.002119 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -49.855 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: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -345.433821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.433821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.433821 (E_RNA) where: Base-Base interactions energy: -186.403 where: short stacking energy: -118.863 Base-Backbone interact. energy: -0.205 local terms energy: -158.824952 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -230.261415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.261415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.261415 (E_RNA) where: Base-Base interactions energy: -97.159 where: short stacking energy: -77.862 Base-Backbone interact. energy: -1.946 local terms energy: -131.156224 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -6.966 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: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -217.712117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.712117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.712117 (E_RNA) where: Base-Base interactions energy: -81.285 where: short stacking energy: -57.305 Base-Backbone interact. energy: 3.946 local terms energy: -140.373123 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -207.327829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.327829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.327829 (E_RNA) where: Base-Base interactions energy: -73.209 where: short stacking energy: -52.776 Base-Backbone interact. energy: -1.182 local terms energy: -132.936612 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -21.419 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: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -746.842132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.842132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.842132 (E_RNA) where: Base-Base interactions energy: -500.526 where: short stacking energy: -226.918 Base-Backbone interact. energy: -0.294 local terms energy: -246.021864 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -61.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -726.587017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.587017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.587017 (E_RNA) where: Base-Base interactions energy: -479.396 where: short stacking energy: -216.379 Base-Backbone interact. energy: -1.266 local terms energy: -245.924764 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -72.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -644.130596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.130596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.130596 (E_RNA) where: Base-Base interactions energy: -415.724 where: short stacking energy: -179.410 Base-Backbone interact. energy: 0.490 local terms energy: -228.897186 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -56.612 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: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -660.227391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.227391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.227391 (E_RNA) where: Base-Base interactions energy: -442.646 where: short stacking energy: -204.019 Base-Backbone interact. energy: -0.838 local terms energy: -216.744088 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -57.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -570.228027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.228027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.228027 (E_RNA) where: Base-Base interactions energy: -363.582 where: short stacking energy: -185.591 Base-Backbone interact. energy: -1.384 local terms energy: -205.261207 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -50.596 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: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -514.381240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.381240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.381240 (E_RNA) where: Base-Base interactions energy: -308.439 where: short stacking energy: -153.554 Base-Backbone interact. energy: -0.071 local terms energy: -205.871991 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -296.948890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.948890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.948890 (E_RNA) where: Base-Base interactions energy: -121.616 where: short stacking energy: -73.965 Base-Backbone interact. energy: -1.441 local terms energy: -173.892287 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -14.613 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: 131 Temperature: 1.250000 Total energy: -228.197964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.197964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.197964 (E_RNA) where: Base-Base interactions energy: -85.468 where: short stacking energy: -70.262 Base-Backbone interact. energy: 0.822 local terms energy: -143.551859 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -249.200339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.200339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.200339 (E_RNA) where: Base-Base interactions energy: -103.038 where: short stacking energy: -57.300 Base-Backbone interact. energy: 0.741 local terms energy: -146.902943 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -192.186792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.186792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.186792 (E_RNA) where: Base-Base interactions energy: -72.356 where: short stacking energy: -45.892 Base-Backbone interact. energy: -0.476 local terms energy: -119.354399 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: 1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -757.836220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.836220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.836220 (E_RNA) where: Base-Base interactions energy: -514.320 where: short stacking energy: -233.809 Base-Backbone interact. energy: -0.306 local terms energy: -243.209737 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -70.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -703.917536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.917536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.917536 (E_RNA) where: Base-Base interactions energy: -455.658 where: short stacking energy: -221.606 Base-Backbone interact. energy: -0.905 local terms energy: -247.354558 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -70.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -657.153677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.153677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.153677 (E_RNA) where: Base-Base interactions energy: -433.089 where: short stacking energy: -202.575 Base-Backbone interact. energy: 0.048 local terms energy: -224.112257 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -48.900 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -19.258 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: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -642.253112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.253112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.253112 (E_RNA) where: Base-Base interactions energy: -416.664 where: short stacking energy: -178.406 Base-Backbone interact. energy: -0.222 local terms energy: -225.366806 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -56.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -567.717149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.717149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.717149 (E_RNA) where: Base-Base interactions energy: -362.476 where: short stacking energy: -179.036 Base-Backbone interact. energy: -0.217 local terms energy: -205.023368 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -57.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -498.553931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.553931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.553931 (E_RNA) where: Base-Base interactions energy: -319.222 where: short stacking energy: -146.008 Base-Backbone interact. energy: -0.367 local terms energy: -178.964545 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -316.775983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.775983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.775983 (E_RNA) where: Base-Base interactions energy: -157.885 where: short stacking energy: -86.382 Base-Backbone interact. energy: -0.450 local terms energy: -158.440927 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -12.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -223.140362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.140362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.140362 (E_RNA) where: Base-Base interactions energy: -87.367 where: short stacking energy: -81.853 Base-Backbone interact. energy: -0.771 local terms energy: -135.002916 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -7.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -226.134494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.134494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.134494 (E_RNA) where: Base-Base interactions energy: -109.139 where: short stacking energy: -51.831 Base-Backbone interact. energy: -0.472 local terms energy: -116.523434 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: 0.291 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: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -197.936802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.936802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.936802 (E_RNA) where: Base-Base interactions energy: -77.413 where: short stacking energy: -57.979 Base-Backbone interact. energy: 2.749 local terms energy: -123.272407 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: 6.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -756.089649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.089649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.089649 (E_RNA) where: Base-Base interactions energy: -519.072 where: short stacking energy: -223.520 Base-Backbone interact. energy: -1.557 local terms energy: -235.460268 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -64.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -687.451451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.451451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.451451 (E_RNA) where: Base-Base interactions energy: -465.341 where: short stacking energy: -219.764 Base-Backbone interact. energy: 0.736 local terms energy: -222.845628 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -56.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -709.965110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.965110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.965110 (E_RNA) where: Base-Base interactions energy: -473.582 where: short stacking energy: -215.558 Base-Backbone interact. energy: -0.632 local terms energy: -235.751616 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -34.241 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: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -654.402894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.402894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.402894 (E_RNA) where: Base-Base interactions energy: -439.140 where: short stacking energy: -187.212 Base-Backbone interact. energy: 1.542 local terms energy: -216.805717 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -53.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -574.104962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.104962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.104962 (E_RNA) where: Base-Base interactions energy: -378.997 where: short stacking energy: -179.111 Base-Backbone interact. energy: 2.310 local terms energy: -197.418176 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -537.775586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.775586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.775586 (E_RNA) where: Base-Base interactions energy: -331.128 where: short stacking energy: -161.600 Base-Backbone interact. energy: -1.681 local terms energy: -204.966574 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -280.531951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.531951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.531951 (E_RNA) where: Base-Base interactions energy: -121.772 where: short stacking energy: -74.460 Base-Backbone interact. energy: 0.681 local terms energy: -159.440564 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -4.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -278.123437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.123437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.123437 (E_RNA) where: Base-Base interactions energy: -142.163 where: short stacking energy: -83.256 Base-Backbone interact. energy: 2.268 local terms energy: -138.228506 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -25.651 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: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -212.644888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.644888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.644888 (E_RNA) where: Base-Base interactions energy: -75.990 where: short stacking energy: -44.101 Base-Backbone interact. energy: -1.808 local terms energy: -134.846854 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: 5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -207.781988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.781988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.781988 (E_RNA) where: Base-Base interactions energy: -82.867 where: short stacking energy: -54.583 Base-Backbone interact. energy: 0.200 local terms energy: -125.115037 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: 8.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -751.071221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.071221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.071221 (E_RNA) where: Base-Base interactions energy: -515.410 where: short stacking energy: -224.686 Base-Backbone interact. energy: -0.137 local terms energy: -235.524004 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -68.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -700.084871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.084871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.084871 (E_RNA) where: Base-Base interactions energy: -472.024 where: short stacking energy: -214.581 Base-Backbone interact. energy: -2.790 local terms energy: -225.270791 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -58.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -707.840602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.840602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.840602 (E_RNA) where: Base-Base interactions energy: -465.305 where: short stacking energy: -225.289 Base-Backbone interact. energy: -1.643 local terms energy: -240.892454 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -36.964 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: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -646.494644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.494644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.494644 (E_RNA) where: Base-Base interactions energy: -434.262 where: short stacking energy: -185.527 Base-Backbone interact. energy: 1.121 local terms energy: -213.353778 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -53.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -556.562694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.562694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.562694 (E_RNA) where: Base-Base interactions energy: -364.819 where: short stacking energy: -178.047 Base-Backbone interact. energy: 1.275 local terms energy: -193.019174 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -547.228091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.228091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.228091 (E_RNA) where: Base-Base interactions energy: -347.311 where: short stacking energy: -162.827 Base-Backbone interact. energy: -4.224 local terms energy: -195.693296 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -273.918248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.918248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.918248 (E_RNA) where: Base-Base interactions energy: -140.427 where: short stacking energy: -90.092 Base-Backbone interact. energy: 2.145 local terms energy: -135.636143 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -4.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -285.259555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.259555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.259555 (E_RNA) where: Base-Base interactions energy: -150.684 where: short stacking energy: -65.923 Base-Backbone interact. energy: 2.730 local terms energy: -137.305611 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -211.752669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.752669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.752669 (E_RNA) where: Base-Base interactions energy: -79.906 where: short stacking energy: -58.103 Base-Backbone interact. energy: -3.223 local terms energy: -128.622998 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: 5.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -221.014167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.014167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.014167 (E_RNA) where: Base-Base interactions energy: -103.587 where: short stacking energy: -66.406 Base-Backbone interact. energy: 3.938 local terms energy: -121.364976 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -746.888635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.888635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.888635 (E_RNA) where: Base-Base interactions energy: -515.166 where: short stacking energy: -227.295 Base-Backbone interact. energy: -0.761 local terms energy: -230.962160 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -68.242 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: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -692.105219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.105219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.105219 (E_RNA) where: Base-Base interactions energy: -456.155 where: short stacking energy: -189.571 Base-Backbone interact. energy: 0.078 local terms energy: -236.028763 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -55.621 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -57.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -715.388214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.388214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.388214 (E_RNA) where: Base-Base interactions energy: -471.888 where: short stacking energy: -220.159 Base-Backbone interact. energy: -1.210 local terms energy: -242.289445 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -70.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -642.902292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.902292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.902292 (E_RNA) where: Base-Base interactions energy: -424.797 where: short stacking energy: -191.123 Base-Backbone interact. energy: -0.692 local terms energy: -217.414101 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -59.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -549.714451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.714451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.714451 (E_RNA) where: Base-Base interactions energy: -345.411 where: short stacking energy: -158.816 Base-Backbone interact. energy: -0.233 local terms energy: -204.070712 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -525.578833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.578833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.578833 (E_RNA) where: Base-Base interactions energy: -332.512 where: short stacking energy: -161.936 Base-Backbone interact. energy: 1.812 local terms energy: -194.878246 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -46.530 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: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -277.533008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.533008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.533008 (E_RNA) where: Base-Base interactions energy: -124.388 where: short stacking energy: -96.515 Base-Backbone interact. energy: -0.885 local terms energy: -152.259436 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -14.398 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: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -262.191033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.191033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.191033 (E_RNA) where: Base-Base interactions energy: -118.948 where: short stacking energy: -68.871 Base-Backbone interact. energy: 0.341 local terms energy: -143.584537 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -13.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -223.096937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.096937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.096937 (E_RNA) where: Base-Base interactions energy: -86.130 where: short stacking energy: -62.586 Base-Backbone interact. energy: 0.915 local terms energy: -137.882296 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: 0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -204.759361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.759361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.759361 (E_RNA) where: Base-Base interactions energy: -76.237 where: short stacking energy: -53.034 Base-Backbone interact. energy: 0.144 local terms energy: -128.666593 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: 10.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -698.044236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.044236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.044236 (E_RNA) where: Base-Base interactions energy: -472.158 where: short stacking energy: -185.784 Base-Backbone interact. energy: -3.532 local terms energy: -222.353880 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -734.259889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.259889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.259889 (E_RNA) where: Base-Base interactions energy: -506.855 where: short stacking energy: -218.656 Base-Backbone interact. energy: -1.858 local terms energy: -225.546316 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -35.222 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: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -718.265199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.265199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.265199 (E_RNA) where: Base-Base interactions energy: -478.699 where: short stacking energy: -228.402 Base-Backbone interact. energy: -2.345 local terms energy: -237.221644 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -72.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -662.587877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.587877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.587877 (E_RNA) where: Base-Base interactions energy: -419.776 where: short stacking energy: -201.858 Base-Backbone interact. energy: -0.667 local terms energy: -242.144481 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -63.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -512.439582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.439582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.439582 (E_RNA) where: Base-Base interactions energy: -319.244 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.394 local terms energy: -192.801548 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -546.606567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.606567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.606567 (E_RNA) where: Base-Base interactions energy: -349.447 where: short stacking energy: -161.077 Base-Backbone interact. energy: -1.828 local terms energy: -195.331716 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -293.480766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.480766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.480766 (E_RNA) where: Base-Base interactions energy: -140.907 where: short stacking energy: -99.961 Base-Backbone interact. energy: -0.365 local terms energy: -152.209206 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -7.703 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: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -222.276466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.276466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.276466 (E_RNA) where: Base-Base interactions energy: -80.741 where: short stacking energy: -79.338 Base-Backbone interact. energy: -0.947 local terms energy: -140.588253 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -8.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -239.072150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.072150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.072150 (E_RNA) where: Base-Base interactions energy: -105.687 where: short stacking energy: -80.894 Base-Backbone interact. energy: 0.318 local terms energy: -133.703357 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -27.311 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: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -186.565382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.565382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.565382 (E_RNA) where: Base-Base interactions energy: -65.284 where: short stacking energy: -63.704 Base-Backbone interact. energy: -2.092 local terms energy: -119.188853 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: 4.458 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: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -715.736521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.736521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.736521 (E_RNA) where: Base-Base interactions energy: -483.605 where: short stacking energy: -200.321 Base-Backbone interact. energy: 2.092 local terms energy: -234.223642 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -56.951 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: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -726.190090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.190090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.190090 (E_RNA) where: Base-Base interactions energy: -494.731 where: short stacking energy: -227.486 Base-Backbone interact. energy: -0.196 local terms energy: -231.262239 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -67.743 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: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -724.831738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.831738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.831738 (E_RNA) where: Base-Base interactions energy: -489.443 where: short stacking energy: -245.819 Base-Backbone interact. energy: -2.182 local terms energy: -233.207338 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -73.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -632.211385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.211385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.211385 (E_RNA) where: Base-Base interactions energy: -425.033 where: short stacking energy: -192.656 Base-Backbone interact. energy: -1.152 local terms energy: -206.026512 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -54.880 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: 137 Temperature: 1.100000 Total energy: -566.518817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.518817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.518817 (E_RNA) where: Base-Base interactions energy: -365.851 where: short stacking energy: -177.013 Base-Backbone interact. energy: 2.411 local terms energy: -203.079375 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -538.040226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.040226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.040226 (E_RNA) where: Base-Base interactions energy: -340.699 where: short stacking energy: -175.313 Base-Backbone interact. energy: 2.356 local terms energy: -199.696721 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -42.212 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: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -302.880719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.880719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.880719 (E_RNA) where: Base-Base interactions energy: -158.357 where: short stacking energy: -88.858 Base-Backbone interact. energy: 1.158 local terms energy: -145.682227 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -15.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -243.421729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.421729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.421729 (E_RNA) where: Base-Base interactions energy: -84.669 where: short stacking energy: -72.224 Base-Backbone interact. energy: -0.785 local terms energy: -157.967912 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -224.120591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.120591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.120591 (E_RNA) where: Base-Base interactions energy: -93.665 where: short stacking energy: -68.114 Base-Backbone interact. energy: -0.941 local terms energy: -129.515125 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -3.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -207.317985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.317985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.317985 (E_RNA) where: Base-Base interactions energy: -67.931 where: short stacking energy: -67.834 Base-Backbone interact. energy: -0.964 local terms energy: -138.422995 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -4.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -761.053804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.053804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.053804 (E_RNA) where: Base-Base interactions energy: -519.042 where: short stacking energy: -222.419 Base-Backbone interact. energy: -1.321 local terms energy: -240.691376 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -29.616 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: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -689.200650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.200650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.200650 (E_RNA) where: Base-Base interactions energy: -481.753 where: short stacking energy: -200.628 Base-Backbone interact. energy: -0.575 local terms energy: -206.872655 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -47.960 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: 138 Temperature: 1.000000 Total energy: -715.874951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.874951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.874951 (E_RNA) where: Base-Base interactions energy: -480.028 where: short stacking energy: -229.274 Base-Backbone interact. energy: -1.693 local terms energy: -234.153797 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -74.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -636.551541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.551541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.551541 (E_RNA) where: Base-Base interactions energy: -433.535 where: short stacking energy: -172.714 Base-Backbone interact. energy: -0.046 local terms energy: -202.969987 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -46.346 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: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -540.811936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.811936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.811936 (E_RNA) where: Base-Base interactions energy: -343.673 where: short stacking energy: -177.124 Base-Backbone interact. energy: -2.256 local terms energy: -194.883303 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -521.505101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.505101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.505101 (E_RNA) where: Base-Base interactions energy: -345.080 where: short stacking energy: -156.966 Base-Backbone interact. energy: -2.360 local terms energy: -174.064772 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -40.982 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: 138 Temperature: 1.200000 Total energy: -308.709492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.709492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.709492 (E_RNA) where: Base-Base interactions energy: -152.663 where: short stacking energy: -89.533 Base-Backbone interact. energy: -0.648 local terms energy: -155.399101 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -6.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -228.342014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.342014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.342014 (E_RNA) where: Base-Base interactions energy: -101.016 where: short stacking energy: -96.365 Base-Backbone interact. energy: -1.232 local terms energy: -126.094245 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -9.429 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: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -196.207960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.207960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.207960 (E_RNA) where: Base-Base interactions energy: -69.416 where: short stacking energy: -57.386 Base-Backbone interact. energy: 1.416 local terms energy: -128.207095 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: 13.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -183.272586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.272586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.272586 (E_RNA) where: Base-Base interactions energy: -56.696 where: short stacking energy: -47.248 Base-Backbone interact. energy: -1.447 local terms energy: -125.128999 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: 6.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -755.536879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.536879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.536879 (E_RNA) where: Base-Base interactions energy: -517.129 where: short stacking energy: -223.555 Base-Backbone interact. energy: -1.570 local terms energy: -236.838522 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -66.982 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: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -729.664789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.664789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.664789 (E_RNA) where: Base-Base interactions energy: -481.056 where: short stacking energy: -233.730 Base-Backbone interact. energy: 2.208 local terms energy: -250.817206 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -75.407 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: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -653.822953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.822953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.822953 (E_RNA) where: Base-Base interactions energy: -434.314 where: short stacking energy: -189.056 Base-Backbone interact. energy: -1.732 local terms energy: -217.776732 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -28.126 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: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -653.939537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.939537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.939537 (E_RNA) where: Base-Base interactions energy: -440.950 where: short stacking energy: -188.661 Base-Backbone interact. energy: 0.950 local terms energy: -213.939555 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -55.472 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: 139 Temperature: 1.100000 Total energy: -564.754529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.754529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.754529 (E_RNA) where: Base-Base interactions energy: -355.950 where: short stacking energy: -164.097 Base-Backbone interact. energy: 1.257 local terms energy: -210.061174 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -572.807584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.807584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.807584 (E_RNA) where: Base-Base interactions energy: -370.013 where: short stacking energy: -167.522 Base-Backbone interact. energy: -2.558 local terms energy: -200.236953 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -307.881607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.881607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.881607 (E_RNA) where: Base-Base interactions energy: -151.362 where: short stacking energy: -113.143 Base-Backbone interact. energy: 0.817 local terms energy: -157.336369 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -235.594840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.594840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.594840 (E_RNA) where: Base-Base interactions energy: -93.314 where: short stacking energy: -81.062 Base-Backbone interact. energy: 3.627 local terms energy: -145.908469 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -11.029 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: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -203.692169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.692169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.692169 (E_RNA) where: Base-Base interactions energy: -75.728 where: short stacking energy: -65.362 Base-Backbone interact. energy: -0.643 local terms energy: -127.321487 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: 3.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -185.080121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.080121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.080121 (E_RNA) where: Base-Base interactions energy: -72.532 where: short stacking energy: -60.035 Base-Backbone interact. energy: 11.539 local terms energy: -124.086666 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: 0.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -750.181746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.181746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.181746 (E_RNA) where: Base-Base interactions energy: -514.050 where: short stacking energy: -221.903 Base-Backbone interact. energy: -0.179 local terms energy: -235.952717 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -34.017 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: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -719.573032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.573032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.573032 (E_RNA) where: Base-Base interactions energy: -465.545 where: short stacking energy: -227.696 Base-Backbone interact. energy: -1.869 local terms energy: -252.159609 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -52.950 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -70.357 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: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -676.142158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.142158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.142158 (E_RNA) where: Base-Base interactions energy: -454.367 where: short stacking energy: -211.212 Base-Backbone interact. energy: -0.207 local terms energy: -221.568144 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -63.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -668.519225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.519225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.519225 (E_RNA) where: Base-Base interactions energy: -444.798 where: short stacking energy: -192.787 Base-Backbone interact. energy: -2.747 local terms energy: -220.974680 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -62.830 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: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -569.946989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.946989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.946989 (E_RNA) where: Base-Base interactions energy: -361.015 where: short stacking energy: -163.515 Base-Backbone interact. energy: -1.519 local terms energy: -207.413306 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -539.185667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.185667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.185667 (E_RNA) where: Base-Base interactions energy: -356.544 where: short stacking energy: -154.186 Base-Backbone interact. energy: -2.498 local terms energy: -180.143115 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -28.763 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: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -284.940503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.940503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.940503 (E_RNA) where: Base-Base interactions energy: -148.985 where: short stacking energy: -94.133 Base-Backbone interact. energy: -0.317 local terms energy: -135.639398 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -19.571 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: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -261.206472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.206472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.206472 (E_RNA) where: Base-Base interactions energy: -112.758 where: short stacking energy: -101.010 Base-Backbone interact. energy: -0.339 local terms energy: -148.108824 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -19.421 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: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -242.093063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.093063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.093063 (E_RNA) where: Base-Base interactions energy: -114.887 where: short stacking energy: -76.969 Base-Backbone interact. energy: -1.653 local terms energy: -125.553367 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -5.765 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: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -219.150552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.150552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.150552 (E_RNA) where: Base-Base interactions energy: -88.969 where: short stacking energy: -61.472 Base-Backbone interact. energy: -1.187 local terms energy: -128.993924 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: 9.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -736.778353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.778353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.778353 (E_RNA) where: Base-Base interactions energy: -494.221 where: short stacking energy: -213.445 Base-Backbone interact. energy: -0.247 local terms energy: -242.310192 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -61.281 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: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -735.401137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.401137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.401137 (E_RNA) where: Base-Base interactions energy: -492.706 where: short stacking energy: -229.188 Base-Backbone interact. energy: -2.064 local terms energy: -240.630892 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -63.408 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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -676.319218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.319218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.319218 (E_RNA) where: Base-Base interactions energy: -452.498 where: short stacking energy: -207.368 Base-Backbone interact. energy: -0.921 local terms energy: -222.899888 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -65.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -579.523778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.523778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.523778 (E_RNA) where: Base-Base interactions energy: -365.870 where: short stacking energy: -182.598 Base-Backbone interact. energy: -0.305 local terms energy: -213.348493 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -57.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -667.228238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.228238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.228238 (E_RNA) where: Base-Base interactions energy: -450.670 where: short stacking energy: -202.070 Base-Backbone interact. energy: -1.102 local terms energy: -215.456671 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -64.082 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: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -524.493960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.493960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.493960 (E_RNA) where: Base-Base interactions energy: -340.757 where: short stacking energy: -166.375 Base-Backbone interact. energy: -1.104 local terms energy: -182.632913 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -244.525143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.525143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.525143 (E_RNA) where: Base-Base interactions energy: -102.595 where: short stacking energy: -77.018 Base-Backbone interact. energy: -1.008 local terms energy: -140.921990 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -6.981 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: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -253.679489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.679489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.679489 (E_RNA) where: Base-Base interactions energy: -94.881 where: short stacking energy: -75.468 Base-Backbone interact. energy: 0.171 local terms energy: -158.969732 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -7.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -223.842768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.842768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.842768 (E_RNA) where: Base-Base interactions energy: -97.848 where: short stacking energy: -69.213 Base-Backbone interact. energy: -0.462 local terms energy: -125.532879 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -200.926996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.926996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.926996 (E_RNA) where: Base-Base interactions energy: -73.205 where: short stacking energy: -67.322 Base-Backbone interact. energy: 0.410 local terms energy: -128.132362 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -754.123315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.123315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.123315 (E_RNA) where: Base-Base interactions energy: -496.724 where: short stacking energy: -210.967 Base-Backbone interact. energy: -0.620 local terms energy: -256.779696 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -55.082 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -34.470 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: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -725.491503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.491503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.491503 (E_RNA) where: Base-Base interactions energy: -472.656 where: short stacking energy: -223.958 Base-Backbone interact. energy: -0.419 local terms energy: -252.416609 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -70.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -649.198369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.198369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.198369 (E_RNA) where: Base-Base interactions energy: -425.186 where: short stacking energy: -197.449 Base-Backbone interact. energy: -0.740 local terms energy: -223.272138 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -62.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -630.002881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.002881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.002881 (E_RNA) where: Base-Base interactions energy: -410.698 where: short stacking energy: -186.322 Base-Backbone interact. energy: -0.688 local terms energy: -218.616308 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -31.601 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: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -658.014709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.014709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.014709 (E_RNA) where: Base-Base interactions energy: -433.104 where: short stacking energy: -189.283 Base-Backbone interact. energy: -0.236 local terms energy: -224.674873 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -58.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -517.096456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.096456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.096456 (E_RNA) where: Base-Base interactions energy: -325.192 where: short stacking energy: -159.926 Base-Backbone interact. energy: -2.035 local terms energy: -189.869337 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -42.551 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: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -262.422559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.422559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.422559 (E_RNA) where: Base-Base interactions energy: -101.835 where: short stacking energy: -95.341 Base-Backbone interact. energy: -1.057 local terms energy: -159.530542 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -238.620342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.620342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.620342 (E_RNA) where: Base-Base interactions energy: -84.119 where: short stacking energy: -80.253 Base-Backbone interact. energy: -0.865 local terms energy: -153.636151 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -210.337544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.337544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.337544 (E_RNA) where: Base-Base interactions energy: -73.393 where: short stacking energy: -68.226 Base-Backbone interact. energy: 0.181 local terms energy: -137.126055 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -0.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -205.145439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.145439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.145439 (E_RNA) where: Base-Base interactions energy: -67.853 where: short stacking energy: -61.604 Base-Backbone interact. energy: 1.578 local terms energy: -138.870682 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: 7.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -757.487669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.487669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.487669 (E_RNA) where: Base-Base interactions energy: -533.557 where: short stacking energy: -226.058 Base-Backbone interact. energy: -0.857 local terms energy: -223.073428 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -65.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -719.342402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.342402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.342402 (E_RNA) where: Base-Base interactions energy: -472.048 where: short stacking energy: -220.630 Base-Backbone interact. energy: -2.008 local terms energy: -245.286269 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -67.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -658.308050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.308050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.308050 (E_RNA) where: Base-Base interactions energy: -427.532 where: short stacking energy: -188.858 Base-Backbone interact. energy: -0.531 local terms energy: -230.245523 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -52.933 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: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -661.022442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.022442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.022442 (E_RNA) where: Base-Base interactions energy: -459.914 where: short stacking energy: -193.845 Base-Backbone interact. energy: -1.820 local terms energy: -199.288159 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -54.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -623.620279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.620279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.620279 (E_RNA) where: Base-Base interactions energy: -412.956 where: short stacking energy: -162.400 Base-Backbone interact. energy: 2.085 local terms energy: -212.749007 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -29.064 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: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -502.387703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.387703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.387703 (E_RNA) where: Base-Base interactions energy: -309.692 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.314 local terms energy: -192.381598 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -236.483122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.483122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.483122 (E_RNA) where: Base-Base interactions energy: -84.483 where: short stacking energy: -74.583 Base-Backbone interact. energy: -0.016 local terms energy: -151.983647 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -4.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -236.896332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.896332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.896332 (E_RNA) where: Base-Base interactions energy: -99.309 where: short stacking energy: -72.937 Base-Backbone interact. energy: 3.932 local terms energy: -141.520230 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -4.053 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: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -203.575011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.575011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.575011 (E_RNA) where: Base-Base interactions energy: -74.888 where: short stacking energy: -62.836 Base-Backbone interact. energy: -0.162 local terms energy: -128.524730 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -205.455013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.455013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.455013 (E_RNA) where: Base-Base interactions energy: -69.992 where: short stacking energy: -66.057 Base-Backbone interact. energy: 0.293 local terms energy: -135.755855 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: 0.933 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: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -747.637627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.637627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.637627 (E_RNA) where: Base-Base interactions energy: -507.321 where: short stacking energy: -221.543 Base-Backbone interact. energy: -0.336 local terms energy: -239.980688 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -63.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -705.229609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.229609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.229609 (E_RNA) where: Base-Base interactions energy: -473.795 where: short stacking energy: -201.929 Base-Backbone interact. energy: -0.792 local terms energy: -230.642263 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -62.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -708.100839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.100839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.100839 (E_RNA) where: Base-Base interactions energy: -489.561 where: short stacking energy: -200.873 Base-Backbone interact. energy: 1.112 local terms energy: -219.651510 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -57.287 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: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -611.262085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.262085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.262085 (E_RNA) where: Base-Base interactions energy: -408.115 where: short stacking energy: -169.994 Base-Backbone interact. energy: -1.080 local terms energy: -202.066607 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -54.481 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -613.575383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.575383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.575383 (E_RNA) where: Base-Base interactions energy: -395.625 where: short stacking energy: -172.180 Base-Backbone interact. energy: -2.288 local terms energy: -215.662424 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -523.087015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.087015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.087015 (E_RNA) where: Base-Base interactions energy: -331.207 where: short stacking energy: -164.378 Base-Backbone interact. energy: 2.521 local terms energy: -194.401064 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -43.139 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: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -253.498067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.498067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.498067 (E_RNA) where: Base-Base interactions energy: -100.798 where: short stacking energy: -89.443 Base-Backbone interact. energy: 0.903 local terms energy: -153.603132 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -2.960 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: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -211.325174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.325174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.325174 (E_RNA) where: Base-Base interactions energy: -69.624 where: short stacking energy: -54.348 Base-Backbone interact. energy: -0.883 local terms energy: -140.818438 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: 7.349 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: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -204.441313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.441313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.441313 (E_RNA) where: Base-Base interactions energy: -69.836 where: short stacking energy: -70.056 Base-Backbone interact. energy: -0.754 local terms energy: -133.850604 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: 5.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -204.859508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.859508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.859508 (E_RNA) where: Base-Base interactions energy: -55.771 where: short stacking energy: -52.780 Base-Backbone interact. energy: -0.508 local terms energy: -148.579947 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -11.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -766.027423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.027423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.027423 (E_RNA) where: Base-Base interactions energy: -518.042 where: short stacking energy: -218.525 Base-Backbone interact. energy: -0.918 local terms energy: -247.067219 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -52.947 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -65.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -704.848002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.848002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.848002 (E_RNA) where: Base-Base interactions energy: -474.338 where: short stacking energy: -187.929 Base-Backbone interact. energy: -1.595 local terms energy: -228.915407 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -697.835274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.835274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.835274 (E_RNA) where: Base-Base interactions energy: -457.116 where: short stacking energy: -200.224 Base-Backbone interact. energy: -1.203 local terms energy: -239.516444 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -65.503 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: 145 Temperature: 1.050000 Total energy: -646.289491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.289491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.289491 (E_RNA) where: Base-Base interactions energy: -425.453 where: short stacking energy: -190.067 Base-Backbone interact. energy: 1.321 local terms energy: -222.156622 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -32.405 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: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -601.419112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.419112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.419112 (E_RNA) where: Base-Base interactions energy: -394.244 where: short stacking energy: -168.631 Base-Backbone interact. energy: 1.382 local terms energy: -208.556227 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -54.088 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -529.442061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.442061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.442061 (E_RNA) where: Base-Base interactions energy: -327.040 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.630 local terms energy: -201.772043 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -250.808156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.808156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.808156 (E_RNA) where: Base-Base interactions energy: -85.202 where: short stacking energy: -80.118 Base-Backbone interact. energy: -1.085 local terms energy: -164.520811 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -6.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -218.292408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.292408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.292408 (E_RNA) where: Base-Base interactions energy: -74.096 where: short stacking energy: -32.589 Base-Backbone interact. energy: -0.929 local terms energy: -143.268003 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: 3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -229.791415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.791415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.791415 (E_RNA) where: Base-Base interactions energy: -75.406 where: short stacking energy: -66.536 Base-Backbone interact. energy: -0.995 local terms energy: -153.390461 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -8.019 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: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -217.356480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.356480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.356480 (E_RNA) where: Base-Base interactions energy: -73.921 where: short stacking energy: -70.719 Base-Backbone interact. energy: -0.670 local terms energy: -142.765896 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -6.571 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: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -763.405560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.405560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.405560 (E_RNA) where: Base-Base interactions energy: -524.378 where: short stacking energy: -222.601 Base-Backbone interact. energy: -0.307 local terms energy: -238.720946 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -63.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -721.914204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.914204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.914204 (E_RNA) where: Base-Base interactions energy: -508.359 where: short stacking energy: -207.391 Base-Backbone interact. energy: -0.223 local terms energy: -213.332122 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -62.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -689.880259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.880259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.880259 (E_RNA) where: Base-Base interactions energy: -464.636 where: short stacking energy: -210.345 Base-Backbone interact. energy: -1.647 local terms energy: -223.597468 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -61.163 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: 146 Temperature: 1.050000 Total energy: -632.414521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.414521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.414521 (E_RNA) where: Base-Base interactions energy: -422.717 where: short stacking energy: -192.735 Base-Backbone interact. energy: 0.218 local terms energy: -209.915454 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -52.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -607.746915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.746915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.746915 (E_RNA) where: Base-Base interactions energy: -399.435 where: short stacking energy: -171.693 Base-Backbone interact. energy: 0.535 local terms energy: -208.846789 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -54.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -569.847322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.847322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.847322 (E_RNA) where: Base-Base interactions energy: -364.680 where: short stacking energy: -164.722 Base-Backbone interact. energy: -1.804 local terms energy: -203.363546 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -252.145036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.145036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.145036 (E_RNA) where: Base-Base interactions energy: -99.327 where: short stacking energy: -94.445 Base-Backbone interact. energy: -0.219 local terms energy: -152.599753 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -14.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -228.256798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.256798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.256798 (E_RNA) where: Base-Base interactions energy: -87.260 where: short stacking energy: -78.779 Base-Backbone interact. energy: -0.657 local terms energy: -140.340674 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -222.020239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.020239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.020239 (E_RNA) where: Base-Base interactions energy: -76.365 where: short stacking energy: -69.293 Base-Backbone interact. energy: 0.243 local terms energy: -145.897737 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -12.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -205.652572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.652572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.652572 (E_RNA) where: Base-Base interactions energy: -69.209 where: short stacking energy: -66.573 Base-Backbone interact. energy: -0.831 local terms energy: -135.612999 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -748.097448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.097448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.097448 (E_RNA) where: Base-Base interactions energy: -510.067 where: short stacking energy: -219.388 Base-Backbone interact. energy: -1.689 local terms energy: -236.341147 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -63.685 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: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -717.926007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.926007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.926007 (E_RNA) where: Base-Base interactions energy: -497.938 where: short stacking energy: -208.000 Base-Backbone interact. energy: -0.710 local terms energy: -219.278547 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -55.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -711.394404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.394404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.394404 (E_RNA) where: Base-Base interactions energy: -472.812 where: short stacking energy: -213.079 Base-Backbone interact. energy: -0.263 local terms energy: -238.318835 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -63.005 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: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -656.554009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.554009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.554009 (E_RNA) where: Base-Base interactions energy: -447.298 where: short stacking energy: -186.631 Base-Backbone interact. energy: -0.849 local terms energy: -208.407203 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -56.543 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: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -573.427671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.427671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.427671 (E_RNA) where: Base-Base interactions energy: -358.676 where: short stacking energy: -165.087 Base-Backbone interact. energy: -2.278 local terms energy: -212.473808 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -44.552 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: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -554.273409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.273409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.273409 (E_RNA) where: Base-Base interactions energy: -369.644 where: short stacking energy: -183.252 Base-Backbone interact. energy: -1.961 local terms energy: -182.668417 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -258.319530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.319530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.319530 (E_RNA) where: Base-Base interactions energy: -113.881 where: short stacking energy: -76.445 Base-Backbone interact. energy: -1.315 local terms energy: -143.123709 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -252.004832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.004832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.004832 (E_RNA) where: Base-Base interactions energy: -99.971 where: short stacking energy: -91.329 Base-Backbone interact. energy: 0.682 local terms energy: -152.715647 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -13.029 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: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -207.411583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.411583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.411583 (E_RNA) where: Base-Base interactions energy: -61.817 where: short stacking energy: -57.250 Base-Backbone interact. energy: -0.063 local terms energy: -145.531316 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -1.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -178.048650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.048650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.048650 (E_RNA) where: Base-Base interactions energy: -54.028 where: short stacking energy: -49.127 Base-Backbone interact. energy: 6.368 local terms energy: -130.387967 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: 6.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -751.972773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.972773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.972773 (E_RNA) where: Base-Base interactions energy: -521.287 where: short stacking energy: -219.670 Base-Backbone interact. energy: -0.583 local terms energy: -230.102552 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -68.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -706.709732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.709732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.709732 (E_RNA) where: Base-Base interactions energy: -485.779 where: short stacking energy: -194.264 Base-Backbone interact. energy: 1.751 local terms energy: -222.681228 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -57.092 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: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -723.576606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.576606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.576606 (E_RNA) where: Base-Base interactions energy: -488.931 where: short stacking energy: -223.820 Base-Backbone interact. energy: -1.862 local terms energy: -232.783113 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -54.506 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -65.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -672.815254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.815254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.815254 (E_RNA) where: Base-Base interactions energy: -439.946 where: short stacking energy: -193.742 Base-Backbone interact. energy: -1.435 local terms energy: -231.434158 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -61.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -594.811430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.811430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.811430 (E_RNA) where: Base-Base interactions energy: -387.373 where: short stacking energy: -188.693 Base-Backbone interact. energy: 2.640 local terms energy: -210.078275 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -542.976900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.976900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.976900 (E_RNA) where: Base-Base interactions energy: -344.307 where: short stacking energy: -156.261 Base-Backbone interact. energy: -0.651 local terms energy: -198.018876 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -256.060757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.060757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.060757 (E_RNA) where: Base-Base interactions energy: -96.923 where: short stacking energy: -85.737 Base-Backbone interact. energy: 0.357 local terms energy: -159.495048 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -16.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -281.639559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.639559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.639559 (E_RNA) where: Base-Base interactions energy: -138.899 where: short stacking energy: -79.097 Base-Backbone interact. energy: -1.957 local terms energy: -140.782834 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -202.689890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.689890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.689890 (E_RNA) where: Base-Base interactions energy: -83.938 where: short stacking energy: -61.199 Base-Backbone interact. energy: -0.966 local terms energy: -117.784901 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -10.205 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: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -189.369040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.369040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.369040 (E_RNA) where: Base-Base interactions energy: -55.392 where: short stacking energy: -49.782 Base-Backbone interact. energy: 0.502 local terms energy: -134.478268 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: 4.955 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: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -746.223244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.223244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.223244 (E_RNA) where: Base-Base interactions energy: -505.254 where: short stacking energy: -216.148 Base-Backbone interact. energy: -1.720 local terms energy: -239.249399 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -63.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -712.368020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.368020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.368020 (E_RNA) where: Base-Base interactions energy: -486.489 where: short stacking energy: -209.067 Base-Backbone interact. energy: -0.161 local terms energy: -225.717580 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -61.495 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: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -698.278548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.278548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.278548 (E_RNA) where: Base-Base interactions energy: -453.495 where: short stacking energy: -191.804 Base-Backbone interact. energy: -1.997 local terms energy: -242.786907 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -57.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -691.440749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.440749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.440749 (E_RNA) where: Base-Base interactions energy: -464.185 where: short stacking energy: -192.348 Base-Backbone interact. energy: -1.249 local terms energy: -226.007088 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -61.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -567.660196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.660196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.660196 (E_RNA) where: Base-Base interactions energy: -348.225 where: short stacking energy: -167.116 Base-Backbone interact. energy: 0.517 local terms energy: -219.951535 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -37.630 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -550.582442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.582442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.582442 (E_RNA) where: Base-Base interactions energy: -346.682 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.293 local terms energy: -203.607565 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -38.997 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: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -267.966838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.966838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.966838 (E_RNA) where: Base-Base interactions energy: -90.722 where: short stacking energy: -83.760 Base-Backbone interact. energy: -0.522 local terms energy: -176.722660 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -14.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -319.889958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.889958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.889958 (E_RNA) where: Base-Base interactions energy: -166.864 where: short stacking energy: -87.140 Base-Backbone interact. energy: -1.150 local terms energy: -151.875983 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -4.900 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: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -193.149992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.149992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.149992 (E_RNA) where: Base-Base interactions energy: -72.333 where: short stacking energy: -62.077 Base-Backbone interact. energy: -1.294 local terms energy: -119.522879 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: 0.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -201.114410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.114410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.114410 (E_RNA) where: Base-Base interactions energy: -77.793 where: short stacking energy: -58.994 Base-Backbone interact. energy: 2.167 local terms energy: -125.488214 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: 6.147 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: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -701.731272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.731272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.731272 (E_RNA) where: Base-Base interactions energy: -467.831 where: short stacking energy: -186.964 Base-Backbone interact. energy: -1.925 local terms energy: -231.975018 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -58.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -727.562586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.562586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.562586 (E_RNA) where: Base-Base interactions energy: -507.705 where: short stacking energy: -222.553 Base-Backbone interact. energy: 0.039 local terms energy: -219.896962 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -65.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -701.440344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.440344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.440344 (E_RNA) where: Base-Base interactions energy: -465.031 where: short stacking energy: -215.566 Base-Backbone interact. energy: -1.816 local terms energy: -234.593975 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -66.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -666.198324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.198324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.198324 (E_RNA) where: Base-Base interactions energy: -448.750 where: short stacking energy: -201.540 Base-Backbone interact. energy: 0.725 local terms energy: -218.173719 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -62.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -594.038754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.038754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.038754 (E_RNA) where: Base-Base interactions energy: -383.351 where: short stacking energy: -190.330 Base-Backbone interact. energy: -1.298 local terms energy: -209.389869 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -529.952512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.952512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.952512 (E_RNA) where: Base-Base interactions energy: -332.337 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.795 local terms energy: -196.819861 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -338.020441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.020441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.020441 (E_RNA) where: Base-Base interactions energy: -194.948 where: short stacking energy: -100.974 Base-Backbone interact. energy: 2.219 local terms energy: -145.290639 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -212.474712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.474712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.474712 (E_RNA) where: Base-Base interactions energy: -74.459 where: short stacking energy: -65.313 Base-Backbone interact. energy: -0.799 local terms energy: -137.216471 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -1.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -246.755300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.755300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.755300 (E_RNA) where: Base-Base interactions energy: -99.226 where: short stacking energy: -89.266 Base-Backbone interact. energy: -1.136 local terms energy: -146.393284 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -2.018 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: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -191.377718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.377718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.377718 (E_RNA) where: Base-Base interactions energy: -51.748 where: short stacking energy: -37.220 Base-Backbone interact. energy: -1.395 local terms energy: -138.234893 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: 8.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -726.050176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.050176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.050176 (E_RNA) where: Base-Base interactions energy: -491.251 where: short stacking energy: -203.513 Base-Backbone interact. energy: -1.563 local terms energy: -233.236733 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -60.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -711.608912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.608912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.608912 (E_RNA) where: Base-Base interactions energy: -465.754 where: short stacking energy: -224.490 Base-Backbone interact. energy: -1.667 local terms energy: -244.187454 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -69.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -708.950426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.950426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.950426 (E_RNA) where: Base-Base interactions energy: -483.553 where: short stacking energy: -208.526 Base-Backbone interact. energy: -1.007 local terms energy: -224.391178 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -59.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -675.947613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.947613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.947613 (E_RNA) where: Base-Base interactions energy: -456.922 where: short stacking energy: -203.329 Base-Backbone interact. energy: -0.187 local terms energy: -218.839277 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -60.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -579.397690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.397690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.397690 (E_RNA) where: Base-Base interactions energy: -373.630 where: short stacking energy: -172.751 Base-Backbone interact. energy: 0.800 local terms energy: -206.567540 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -538.585973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.585973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.585973 (E_RNA) where: Base-Base interactions energy: -330.755 where: short stacking energy: -160.388 Base-Backbone interact. energy: 0.231 local terms energy: -208.062490 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -350.128645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.128645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.128645 (E_RNA) where: Base-Base interactions energy: -195.135 where: short stacking energy: -114.630 Base-Backbone interact. energy: -0.446 local terms energy: -154.548195 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -10.871 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: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -292.433265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.433265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.433265 (E_RNA) where: Base-Base interactions energy: -145.745 where: short stacking energy: -84.251 Base-Backbone interact. energy: -1.118 local terms energy: -145.569905 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -10.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -230.425797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.425797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.425797 (E_RNA) where: Base-Base interactions energy: -98.476 where: short stacking energy: -68.415 Base-Backbone interact. energy: 0.209 local terms energy: -132.159497 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -3.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -215.583063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.583063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.583063 (E_RNA) where: Base-Base interactions energy: -75.654 where: short stacking energy: -66.097 Base-Backbone interact. energy: -1.114 local terms energy: -138.814838 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -2.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -718.483752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.483752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.483752 (E_RNA) where: Base-Base interactions energy: -484.202 where: short stacking energy: -214.611 Base-Backbone interact. energy: -0.068 local terms energy: -234.213456 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -62.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -717.032361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.032361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.032361 (E_RNA) where: Base-Base interactions energy: -479.911 where: short stacking energy: -229.656 Base-Backbone interact. energy: 0.276 local terms energy: -237.397040 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -67.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -713.547357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.547357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.547357 (E_RNA) where: Base-Base interactions energy: -487.664 where: short stacking energy: -214.991 Base-Backbone interact. energy: -1.354 local terms energy: -224.529870 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -60.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -689.293533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.293533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.293533 (E_RNA) where: Base-Base interactions energy: -470.122 where: short stacking energy: -198.204 Base-Backbone interact. energy: -0.290 local terms energy: -218.881397 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -62.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -563.151924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.151924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.151924 (E_RNA) where: Base-Base interactions energy: -363.759 where: short stacking energy: -170.710 Base-Backbone interact. energy: 1.743 local terms energy: -201.135755 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -563.187059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.187059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.187059 (E_RNA) where: Base-Base interactions energy: -364.902 where: short stacking energy: -170.115 Base-Backbone interact. energy: -1.047 local terms energy: -197.237488 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -342.603000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.603000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.603000 (E_RNA) where: Base-Base interactions energy: -176.527 where: short stacking energy: -89.637 Base-Backbone interact. energy: -0.131 local terms energy: -165.944713 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -14.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -327.518607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.518607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.518607 (E_RNA) where: Base-Base interactions energy: -180.417 where: short stacking energy: -102.742 Base-Backbone interact. energy: 0.437 local terms energy: -147.537856 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -16.887 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: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -204.077754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.077754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.077754 (E_RNA) where: Base-Base interactions energy: -71.048 where: short stacking energy: -64.104 Base-Backbone interact. energy: 1.321 local terms energy: -134.350339 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: 4.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -191.106830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.106830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.106830 (E_RNA) where: Base-Base interactions energy: -68.661 where: short stacking energy: -55.825 Base-Backbone interact. energy: -2.022 local terms energy: -120.423902 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: 5.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -710.494398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.494398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.494398 (E_RNA) where: Base-Base interactions energy: -492.358 where: short stacking energy: -217.467 Base-Backbone interact. energy: 2.069 local terms energy: -220.205194 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -55.542 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: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -709.074689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.074689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.074689 (E_RNA) where: Base-Base interactions energy: -486.876 where: short stacking energy: -218.706 Base-Backbone interact. energy: 0.700 local terms energy: -222.898985 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -62.914 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: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -721.816517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.816517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.816517 (E_RNA) where: Base-Base interactions energy: -493.771 where: short stacking energy: -204.166 Base-Backbone interact. energy: -0.632 local terms energy: -227.413522 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -55.195 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -61.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -680.387729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.387729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.387729 (E_RNA) where: Base-Base interactions energy: -465.225 where: short stacking energy: -196.558 Base-Backbone interact. energy: -1.436 local terms energy: -213.727251 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -497.493932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.493932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.493932 (E_RNA) where: Base-Base interactions energy: -303.706 where: short stacking energy: -146.065 Base-Backbone interact. energy: 0.763 local terms energy: -194.550154 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -556.316054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.316054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.316054 (E_RNA) where: Base-Base interactions energy: -346.861 where: short stacking energy: -168.174 Base-Backbone interact. energy: -1.107 local terms energy: -208.347611 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -308.691514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.691514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.691514 (E_RNA) where: Base-Base interactions energy: -150.290 where: short stacking energy: -96.085 Base-Backbone interact. energy: -1.100 local terms energy: -157.301387 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -298.079785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.079785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.079785 (E_RNA) where: Base-Base interactions energy: -139.620 where: short stacking energy: -81.626 Base-Backbone interact. energy: -2.154 local terms energy: -156.305556 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -7.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -206.088984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.088984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.088984 (E_RNA) where: Base-Base interactions energy: -64.858 where: short stacking energy: -57.338 Base-Backbone interact. energy: 1.312 local terms energy: -142.543098 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: 4.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -192.305677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.305677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.305677 (E_RNA) where: Base-Base interactions energy: -72.779 where: short stacking energy: -57.349 Base-Backbone interact. energy: -0.392 local terms energy: -119.134681 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: 5.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -694.444828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.444828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.444828 (E_RNA) where: Base-Base interactions energy: -468.907 where: short stacking energy: -210.927 Base-Backbone interact. energy: -2.877 local terms energy: -222.660872 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -56.714 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: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -707.970296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.970296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.970296 (E_RNA) where: Base-Base interactions energy: -471.834 where: short stacking energy: -229.448 Base-Backbone interact. energy: -0.097 local terms energy: -236.038702 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -67.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -713.776366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.776366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.776366 (E_RNA) where: Base-Base interactions energy: -488.374 where: short stacking energy: -214.283 Base-Backbone interact. energy: 2.110 local terms energy: -227.511582 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -57.642 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: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -680.527606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.527606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.527606 (E_RNA) where: Base-Base interactions energy: -457.142 where: short stacking energy: -210.233 Base-Backbone interact. energy: -0.822 local terms energy: -222.563757 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -27.664 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: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -569.611269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.611269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.611269 (E_RNA) where: Base-Base interactions energy: -365.067 where: short stacking energy: -172.328 Base-Backbone interact. energy: -1.060 local terms energy: -203.483769 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -485.574353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.574353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.574353 (E_RNA) where: Base-Base interactions energy: -296.449 where: short stacking energy: -152.392 Base-Backbone interact. energy: -1.678 local terms energy: -187.446529 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -326.883536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.883536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.883536 (E_RNA) where: Base-Base interactions energy: -175.564 where: short stacking energy: -112.989 Base-Backbone interact. energy: 1.694 local terms energy: -153.014111 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -13.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -313.931389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.931389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.931389 (E_RNA) where: Base-Base interactions energy: -153.731 where: short stacking energy: -83.134 Base-Backbone interact. energy: -1.368 local terms energy: -158.831498 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -20.646 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: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -210.624453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.624453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.624453 (E_RNA) where: Base-Base interactions energy: -86.610 where: short stacking energy: -81.327 Base-Backbone interact. energy: 1.276 local terms energy: -125.290993 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -175.083965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.083965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.083965 (E_RNA) where: Base-Base interactions energy: -62.246 where: short stacking energy: -54.046 Base-Backbone interact. energy: 2.160 local terms energy: -114.997143 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: 7.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -716.266704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.266704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.266704 (E_RNA) where: Base-Base interactions energy: -493.502 where: short stacking energy: -193.161 Base-Backbone interact. energy: -2.075 local terms energy: -220.689422 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -64.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -732.517180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.517180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.517180 (E_RNA) where: Base-Base interactions energy: -483.394 where: short stacking energy: -244.525 Base-Backbone interact. energy: -0.595 local terms energy: -248.527255 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -73.379 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: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -696.322801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.322801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.322801 (E_RNA) where: Base-Base interactions energy: -480.273 where: short stacking energy: -221.508 Base-Backbone interact. energy: 1.417 local terms energy: -217.466757 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -63.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -684.686216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.686216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.686216 (E_RNA) where: Base-Base interactions energy: -472.115 where: short stacking energy: -208.172 Base-Backbone interact. energy: -0.149 local terms energy: -212.421771 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -61.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -577.274372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.274372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.274372 (E_RNA) where: Base-Base interactions energy: -369.256 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.646 local terms energy: -207.372566 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -44.472 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: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -484.069795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.069795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.069795 (E_RNA) where: Base-Base interactions energy: -322.976 where: short stacking energy: -141.505 Base-Backbone interact. energy: 0.939 local terms energy: -162.033095 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -353.620327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.620327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.620327 (E_RNA) where: Base-Base interactions energy: -204.570 where: short stacking energy: -108.169 Base-Backbone interact. energy: 4.331 local terms energy: -153.381616 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -299.666571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.666571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.666571 (E_RNA) where: Base-Base interactions energy: -153.716 where: short stacking energy: -91.222 Base-Backbone interact. energy: 2.013 local terms energy: -147.963464 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -15.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -231.320121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.320121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.320121 (E_RNA) where: Base-Base interactions energy: -101.104 where: short stacking energy: -60.302 Base-Backbone interact. energy: 1.912 local terms energy: -132.128138 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -5.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -196.908456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.908456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.908456 (E_RNA) where: Base-Base interactions energy: -74.626 where: short stacking energy: -51.897 Base-Backbone interact. energy: 1.282 local terms energy: -123.564438 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: 6.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -742.733540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.733540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.733540 (E_RNA) where: Base-Base interactions energy: -496.304 where: short stacking energy: -229.784 Base-Backbone interact. energy: -0.504 local terms energy: -245.926201 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -41.191 tors. eta vs tors. theta energy: -69.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -727.112917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.112917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.112917 (E_RNA) where: Base-Base interactions energy: -489.466 where: short stacking energy: -204.493 Base-Backbone interact. energy: 1.336 local terms energy: -238.982998 where: bonds (distance) C4'-P energy: -50.158 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -58.875 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: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -695.957658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.957658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.957658 (E_RNA) where: Base-Base interactions energy: -467.951 where: short stacking energy: -208.135 Base-Backbone interact. energy: -0.665 local terms energy: -227.341799 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -59.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -661.067392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.067392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.067392 (E_RNA) where: Base-Base interactions energy: -452.239 where: short stacking energy: -210.579 Base-Backbone interact. energy: -0.216 local terms energy: -208.612507 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -54.121 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: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -601.389162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.389162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.389162 (E_RNA) where: Base-Base interactions energy: -396.540 where: short stacking energy: -179.018 Base-Backbone interact. energy: 2.004 local terms energy: -206.853491 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -50.541 flat angles P-C4'-P energy: -30.714 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: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -495.443405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.443405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.443405 (E_RNA) where: Base-Base interactions energy: -301.947 where: short stacking energy: -151.131 Base-Backbone interact. energy: 0.722 local terms energy: -194.217942 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -46.468 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -452.861643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.861643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.861643 (E_RNA) where: Base-Base interactions energy: -270.007 where: short stacking energy: -131.800 Base-Backbone interact. energy: -0.397 local terms energy: -182.458045 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -28.127 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: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -310.394607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.394607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.394607 (E_RNA) where: Base-Base interactions energy: -167.003 where: short stacking energy: -86.052 Base-Backbone interact. energy: 3.097 local terms energy: -146.488650 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -7.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -215.616387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.616387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.616387 (E_RNA) where: Base-Base interactions energy: -87.094 where: short stacking energy: -66.843 Base-Backbone interact. energy: -0.722 local terms energy: -127.800070 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: 0.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -188.691762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.691762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.691762 (E_RNA) where: Base-Base interactions energy: -67.037 where: short stacking energy: -57.852 Base-Backbone interact. energy: 0.327 local terms energy: -121.982033 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: 8.382 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: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -758.579077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.579077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.579077 (E_RNA) where: Base-Base interactions energy: -506.468 where: short stacking energy: -238.201 Base-Backbone interact. energy: -1.141 local terms energy: -250.970896 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -72.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -727.187783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.187783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.187783 (E_RNA) where: Base-Base interactions energy: -493.632 where: short stacking energy: -212.587 Base-Backbone interact. energy: -1.103 local terms energy: -232.452791 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -67.845 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: 157 Temperature: 1.000000 Total energy: -705.517894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.517894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.517894 (E_RNA) where: Base-Base interactions energy: -491.102 where: short stacking energy: -194.458 Base-Backbone interact. energy: 2.853 local terms energy: -217.268353 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -56.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -647.182480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.182480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.182480 (E_RNA) where: Base-Base interactions energy: -430.153 where: short stacking energy: -173.653 Base-Backbone interact. energy: -0.557 local terms energy: -216.472128 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -40.378 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: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -573.518938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.518938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.518938 (E_RNA) where: Base-Base interactions energy: -370.006 where: short stacking energy: -180.943 Base-Backbone interact. energy: 0.910 local terms energy: -204.422357 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -45.114 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: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -468.381785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.381785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.381785 (E_RNA) where: Base-Base interactions energy: -280.343 where: short stacking energy: -149.095 Base-Backbone interact. energy: -1.160 local terms energy: -186.878290 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -440.984186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.984186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.984186 (E_RNA) where: Base-Base interactions energy: -273.437 where: short stacking energy: -140.541 Base-Backbone interact. energy: -0.398 local terms energy: -167.149470 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -24.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -326.219786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.219786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.219786 (E_RNA) where: Base-Base interactions energy: -171.954 where: short stacking energy: -84.742 Base-Backbone interact. energy: 1.045 local terms energy: -155.310591 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -10.757 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: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -217.834647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.834647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.834647 (E_RNA) where: Base-Base interactions energy: -97.690 where: short stacking energy: -68.758 Base-Backbone interact. energy: 1.954 local terms energy: -122.098862 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -194.036923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.036923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.036923 (E_RNA) where: Base-Base interactions energy: -55.560 where: short stacking energy: -43.446 Base-Backbone interact. energy: -0.182 local terms energy: -138.294190 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: 2.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -748.859165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.859165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.859165 (E_RNA) where: Base-Base interactions energy: -498.737 where: short stacking energy: -231.947 Base-Backbone interact. energy: -1.917 local terms energy: -248.205180 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -70.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -715.774058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.774058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.774058 (E_RNA) where: Base-Base interactions energy: -482.521 where: short stacking energy: -211.745 Base-Backbone interact. energy: -0.470 local terms energy: -232.783575 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -61.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -692.496861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.496861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.496861 (E_RNA) where: Base-Base interactions energy: -476.609 where: short stacking energy: -194.017 Base-Backbone interact. energy: -1.952 local terms energy: -213.935907 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -638.225707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.225707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.225707 (E_RNA) where: Base-Base interactions energy: -437.043 where: short stacking energy: -188.951 Base-Backbone interact. energy: -0.464 local terms energy: -200.718110 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -56.290 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: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -569.781011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.781011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.781011 (E_RNA) where: Base-Base interactions energy: -354.018 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.973 local terms energy: -214.789433 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -472.040313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.040313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.040313 (E_RNA) where: Base-Base interactions energy: -292.619 where: short stacking energy: -128.399 Base-Backbone interact. energy: 0.778 local terms energy: -180.198590 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -25.558 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: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -446.131467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.131467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.131467 (E_RNA) where: Base-Base interactions energy: -274.701 where: short stacking energy: -141.788 Base-Backbone interact. energy: 1.271 local terms energy: -172.701538 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -338.401954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.401954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.401954 (E_RNA) where: Base-Base interactions energy: -187.177 where: short stacking energy: -113.122 Base-Backbone interact. energy: -0.992 local terms energy: -150.232442 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -214.910881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.910881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.910881 (E_RNA) where: Base-Base interactions energy: -81.952 where: short stacking energy: -70.597 Base-Backbone interact. energy: 0.549 local terms energy: -133.508509 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -4.238 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: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -216.755836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.755836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.755836 (E_RNA) where: Base-Base interactions energy: -82.240 where: short stacking energy: -63.773 Base-Backbone interact. energy: -1.020 local terms energy: -133.495607 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -19.588 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: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -748.025864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.025864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.025864 (E_RNA) where: Base-Base interactions energy: -490.855 where: short stacking energy: -245.398 Base-Backbone interact. energy: -0.647 local terms energy: -256.524101 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -74.126 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: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -739.707587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.707587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.707587 (E_RNA) where: Base-Base interactions energy: -501.952 where: short stacking energy: -209.405 Base-Backbone interact. energy: -2.351 local terms energy: -235.404764 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -31.840 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: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -698.203783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.203783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.203783 (E_RNA) where: Base-Base interactions energy: -466.600 where: short stacking energy: -197.959 Base-Backbone interact. energy: -0.412 local terms energy: -231.192170 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -62.928 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: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -601.045170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.045170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.045170 (E_RNA) where: Base-Base interactions energy: -387.083 where: short stacking energy: -198.680 Base-Backbone interact. energy: 1.387 local terms energy: -215.348744 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -607.959967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.959967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.959967 (E_RNA) where: Base-Base interactions energy: -404.633 where: short stacking energy: -176.995 Base-Backbone interact. energy: -0.787 local terms energy: -202.539947 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -59.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -445.263905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.263905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.263905 (E_RNA) where: Base-Base interactions energy: -260.864 where: short stacking energy: -129.810 Base-Backbone interact. energy: -0.532 local terms energy: -183.867925 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -30.065 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: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -447.386519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.386519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.386519 (E_RNA) where: Base-Base interactions energy: -260.580 where: short stacking energy: -125.167 Base-Backbone interact. energy: -0.363 local terms energy: -186.443117 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -352.534670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.534670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.534670 (E_RNA) where: Base-Base interactions energy: -177.031 where: short stacking energy: -109.159 Base-Backbone interact. energy: -0.725 local terms energy: -174.778055 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -208.412153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.412153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.412153 (E_RNA) where: Base-Base interactions energy: -70.241 where: short stacking energy: -60.352 Base-Backbone interact. energy: -0.513 local terms energy: -137.658740 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: 2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -218.151247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.151247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.151247 (E_RNA) where: Base-Base interactions energy: -101.620 where: short stacking energy: -58.689 Base-Backbone interact. energy: 1.604 local terms energy: -118.136046 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -4.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -761.652640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.652640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.652640 (E_RNA) where: Base-Base interactions energy: -513.999 where: short stacking energy: -220.988 Base-Backbone interact. energy: -1.839 local terms energy: -245.813939 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -66.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -742.693337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.693337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.693337 (E_RNA) where: Base-Base interactions energy: -503.867 where: short stacking energy: -236.824 Base-Backbone interact. energy: -1.617 local terms energy: -237.210314 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -74.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -705.728870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.728870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.728870 (E_RNA) where: Base-Base interactions energy: -469.605 where: short stacking energy: -200.169 Base-Backbone interact. energy: 0.418 local terms energy: -236.541950 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -59.299 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -60.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -577.181612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.181612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.181612 (E_RNA) where: Base-Base interactions energy: -364.170 where: short stacking energy: -183.178 Base-Backbone interact. energy: -1.207 local terms energy: -211.804294 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -53.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -608.758953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.758953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.758953 (E_RNA) where: Base-Base interactions energy: -401.680 where: short stacking energy: -178.011 Base-Backbone interact. energy: 0.036 local terms energy: -207.114802 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -496.823555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.823555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.823555 (E_RNA) where: Base-Base interactions energy: -306.677 where: short stacking energy: -158.593 Base-Backbone interact. energy: -1.002 local terms energy: -189.144912 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -20.135 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: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -510.215578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.215578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.215578 (E_RNA) where: Base-Base interactions energy: -327.979 where: short stacking energy: -171.865 Base-Backbone interact. energy: 0.604 local terms energy: -182.841081 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -45.199 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: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -330.030405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.030405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.030405 (E_RNA) where: Base-Base interactions energy: -160.376 where: short stacking energy: -84.315 Base-Backbone interact. energy: -0.586 local terms energy: -169.068883 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -11.699 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: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -225.125813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.125813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.125813 (E_RNA) where: Base-Base interactions energy: -100.690 where: short stacking energy: -76.304 Base-Backbone interact. energy: 0.740 local terms energy: -125.175409 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -187.142477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.142477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.142477 (E_RNA) where: Base-Base interactions energy: -88.324 where: short stacking energy: -54.886 Base-Backbone interact. energy: -0.053 local terms energy: -98.765859 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: 16.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -758.606517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.606517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.606517 (E_RNA) where: Base-Base interactions energy: -529.866 where: short stacking energy: -219.589 Base-Backbone interact. energy: -2.043 local terms energy: -226.697777 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -61.646 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: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -727.446692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.446692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.446692 (E_RNA) where: Base-Base interactions energy: -486.700 where: short stacking energy: -225.103 Base-Backbone interact. energy: -1.536 local terms energy: -239.211003 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -24.703 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: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -699.411480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.411480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.411480 (E_RNA) where: Base-Base interactions energy: -478.421 where: short stacking energy: -201.370 Base-Backbone interact. energy: -1.377 local terms energy: -219.612892 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -55.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -649.222323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.222323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.222323 (E_RNA) where: Base-Base interactions energy: -424.493 where: short stacking energy: -188.689 Base-Backbone interact. energy: 0.100 local terms energy: -224.828709 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -57.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -569.911997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.911997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.911997 (E_RNA) where: Base-Base interactions energy: -366.574 where: short stacking energy: -180.316 Base-Backbone interact. energy: -0.768 local terms energy: -202.570419 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -47.657 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: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -490.972189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.972189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.972189 (E_RNA) where: Base-Base interactions energy: -312.760 where: short stacking energy: -134.556 Base-Backbone interact. energy: -1.467 local terms energy: -176.745716 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -487.145404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.145404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.145404 (E_RNA) where: Base-Base interactions energy: -295.930 where: short stacking energy: -139.187 Base-Backbone interact. energy: -0.588 local terms energy: -190.627526 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -328.465479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.465479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.465479 (E_RNA) where: Base-Base interactions energy: -175.002 where: short stacking energy: -109.634 Base-Backbone interact. energy: 0.075 local terms energy: -153.538812 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -10.587 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: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -215.690436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.690436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.690436 (E_RNA) where: Base-Base interactions energy: -87.061 where: short stacking energy: -74.018 Base-Backbone interact. energy: 2.484 local terms energy: -131.113097 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: 7.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -194.300908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.300908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.300908 (E_RNA) where: Base-Base interactions energy: -64.608 where: short stacking energy: -40.618 Base-Backbone interact. energy: -0.808 local terms energy: -128.885221 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: 9.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -754.976559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.976559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.976559 (E_RNA) where: Base-Base interactions energy: -490.489 where: short stacking energy: -233.402 Base-Backbone interact. energy: -1.373 local terms energy: -263.114623 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -78.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -740.913592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.913592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.913592 (E_RNA) where: Base-Base interactions energy: -507.908 where: short stacking energy: -202.806 Base-Backbone interact. energy: -1.207 local terms energy: -231.798553 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -59.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -687.961133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.961133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.961133 (E_RNA) where: Base-Base interactions energy: -462.840 where: short stacking energy: -203.292 Base-Backbone interact. energy: 0.235 local terms energy: -225.355672 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -54.855 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -617.400753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.400753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.400753 (E_RNA) where: Base-Base interactions energy: -415.057 where: short stacking energy: -180.783 Base-Backbone interact. energy: -0.631 local terms energy: -201.712828 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -48.017 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: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -586.538801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.538801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.538801 (E_RNA) where: Base-Base interactions energy: -369.222 where: short stacking energy: -182.310 Base-Backbone interact. energy: -0.543 local terms energy: -216.774118 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -59.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -482.026462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.026462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.026462 (E_RNA) where: Base-Base interactions energy: -295.795 where: short stacking energy: -134.926 Base-Backbone interact. energy: -1.472 local terms energy: -184.759244 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -458.501894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.501894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.501894 (E_RNA) where: Base-Base interactions energy: -296.386 where: short stacking energy: -143.349 Base-Backbone interact. energy: -0.827 local terms energy: -161.288610 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -324.365548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.365548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.365548 (E_RNA) where: Base-Base interactions energy: -181.482 where: short stacking energy: -104.326 Base-Backbone interact. energy: 0.269 local terms energy: -143.151910 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -16.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -243.238844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.238844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.238844 (E_RNA) where: Base-Base interactions energy: -93.135 where: short stacking energy: -90.053 Base-Backbone interact. energy: -0.674 local terms energy: -149.429674 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -11.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -202.404379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.404379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.404379 (E_RNA) where: Base-Base interactions energy: -61.145 where: short stacking energy: -40.204 Base-Backbone interact. energy: -1.210 local terms energy: -140.049412 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: 0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -753.241690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.241690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.241690 (E_RNA) where: Base-Base interactions energy: -502.079 where: short stacking energy: -241.825 Base-Backbone interact. energy: -0.328 local terms energy: -250.835215 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -41.446 tors. eta vs tors. theta energy: -75.873 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: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -743.383834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.383834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.383834 (E_RNA) where: Base-Base interactions energy: -514.923 where: short stacking energy: -204.102 Base-Backbone interact. energy: -3.103 local terms energy: -225.357251 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -36.074 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: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -699.334460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.334460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.334460 (E_RNA) where: Base-Base interactions energy: -473.078 where: short stacking energy: -200.587 Base-Backbone interact. energy: 0.131 local terms energy: -226.387387 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -61.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -659.956319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.956319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.956319 (E_RNA) where: Base-Base interactions energy: -457.359 where: short stacking energy: -196.582 Base-Backbone interact. energy: -1.223 local terms energy: -201.374734 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -55.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -559.634646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.634646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.634646 (E_RNA) where: Base-Base interactions energy: -368.671 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.775 local terms energy: -190.188284 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -49.252 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: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -502.096260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.096260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.096260 (E_RNA) where: Base-Base interactions energy: -303.754 where: short stacking energy: -152.058 Base-Backbone interact. energy: -0.510 local terms energy: -197.832271 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -459.087171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.087171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.087171 (E_RNA) where: Base-Base interactions energy: -282.364 where: short stacking energy: -136.153 Base-Backbone interact. energy: -1.081 local terms energy: -175.642092 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -338.750940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.750940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.750940 (E_RNA) where: Base-Base interactions energy: -187.706 where: short stacking energy: -112.936 Base-Backbone interact. energy: 0.882 local terms energy: -151.926752 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -18.743 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: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -211.442800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.442800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.442800 (E_RNA) where: Base-Base interactions energy: -78.036 where: short stacking energy: -56.663 Base-Backbone interact. energy: -1.658 local terms energy: -131.748766 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -4.799 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: 163 Temperature: 1.350000 Total energy: -189.921079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.921079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.921079 (E_RNA) where: Base-Base interactions energy: -78.877 where: short stacking energy: -62.664 Base-Backbone interact. energy: 1.262 local terms energy: -112.306152 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: 3.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -779.960710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.960710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.960710 (E_RNA) where: Base-Base interactions energy: -538.218 where: short stacking energy: -201.625 Base-Backbone interact. energy: -1.419 local terms energy: -240.323492 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -33.900 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: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -748.831762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.831762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.831762 (E_RNA) where: Base-Base interactions energy: -486.667 where: short stacking energy: -230.717 Base-Backbone interact. energy: -0.509 local terms energy: -261.655494 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -81.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -686.588808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.588808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.588808 (E_RNA) where: Base-Base interactions energy: -475.745 where: short stacking energy: -198.399 Base-Backbone interact. energy: -1.074 local terms energy: -209.770252 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -30.450 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: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -657.158598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.158598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.158598 (E_RNA) where: Base-Base interactions energy: -446.336 where: short stacking energy: -185.815 Base-Backbone interact. energy: -0.411 local terms energy: -210.411179 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -595.095563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.095563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.095563 (E_RNA) where: Base-Base interactions energy: -383.352 where: short stacking energy: -186.991 Base-Backbone interact. energy: -0.880 local terms energy: -210.863573 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -469.719055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.719055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.719055 (E_RNA) where: Base-Base interactions energy: -291.314 where: short stacking energy: -157.002 Base-Backbone interact. energy: -0.280 local terms energy: -178.125528 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -31.909 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: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -471.441868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.441868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.441868 (E_RNA) where: Base-Base interactions energy: -283.574 where: short stacking energy: -137.462 Base-Backbone interact. energy: 0.696 local terms energy: -188.563810 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -38.822 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: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -320.523059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.523059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.523059 (E_RNA) where: Base-Base interactions energy: -163.145 where: short stacking energy: -85.026 Base-Backbone interact. energy: -0.739 local terms energy: -156.640003 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -8.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -218.863633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.863633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.863633 (E_RNA) where: Base-Base interactions energy: -80.221 where: short stacking energy: -78.012 Base-Backbone interact. energy: -0.218 local terms energy: -138.425057 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -1.829 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: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -192.037629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.037629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.037629 (E_RNA) where: Base-Base interactions energy: -64.783 where: short stacking energy: -58.152 Base-Backbone interact. energy: -0.851 local terms energy: -126.403770 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -753.446003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.446003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.446003 (E_RNA) where: Base-Base interactions energy: -521.729 where: short stacking energy: -209.583 Base-Backbone interact. energy: 0.371 local terms energy: -232.088157 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -58.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -721.372044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.372044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.372044 (E_RNA) where: Base-Base interactions energy: -477.852 where: short stacking energy: -230.976 Base-Backbone interact. energy: -1.373 local terms energy: -242.147463 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -74.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -684.684612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.684612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.684612 (E_RNA) where: Base-Base interactions energy: -453.500 where: short stacking energy: -193.539 Base-Backbone interact. energy: 0.026 local terms energy: -231.210850 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -61.159 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: 165 Temperature: 1.050000 Total energy: -579.297816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.297816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.297816 (E_RNA) where: Base-Base interactions energy: -372.014 where: short stacking energy: -183.321 Base-Backbone interact. energy: -1.481 local terms energy: -205.802586 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -601.415874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.415874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.415874 (E_RNA) where: Base-Base interactions energy: -397.396 where: short stacking energy: -168.687 Base-Backbone interact. energy: 0.792 local terms energy: -204.811921 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -434.771727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.771727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.771727 (E_RNA) where: Base-Base interactions energy: -266.887 where: short stacking energy: -128.049 Base-Backbone interact. energy: -0.502 local terms energy: -167.381935 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -17.819 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: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -442.910544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.910544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.910544 (E_RNA) where: Base-Base interactions energy: -262.695 where: short stacking energy: -132.850 Base-Backbone interact. energy: -0.735 local terms energy: -179.480331 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -31.115 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: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -312.516589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.516589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.516589 (E_RNA) where: Base-Base interactions energy: -181.339 where: short stacking energy: -96.011 Base-Backbone interact. energy: 4.733 local terms energy: -135.911247 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -5.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -207.337414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.337414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.337414 (E_RNA) where: Base-Base interactions energy: -81.854 where: short stacking energy: -58.039 Base-Backbone interact. energy: -0.497 local terms energy: -124.986129 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: 0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -193.637606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.637606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.637606 (E_RNA) where: Base-Base interactions energy: -79.237 where: short stacking energy: -52.767 Base-Backbone interact. energy: -0.458 local terms energy: -113.942577 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: 10.595 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: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -746.491085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.491085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.491085 (E_RNA) where: Base-Base interactions energy: -499.334 where: short stacking energy: -242.082 Base-Backbone interact. energy: 0.054 local terms energy: -247.211011 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -34.473 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: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -750.927182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.927182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.927182 (E_RNA) where: Base-Base interactions energy: -518.012 where: short stacking energy: -218.525 Base-Backbone interact. energy: -2.274 local terms energy: -230.640820 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -36.905 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: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -704.822731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.822731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.822731 (E_RNA) where: Base-Base interactions energy: -485.647 where: short stacking energy: -198.322 Base-Backbone interact. energy: -0.450 local terms energy: -218.725766 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -60.336 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: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -576.852174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.852174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.852174 (E_RNA) where: Base-Base interactions energy: -357.251 where: short stacking energy: -173.449 Base-Backbone interact. energy: -1.336 local terms energy: -218.265340 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -46.095 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: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -626.808640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.808640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.808640 (E_RNA) where: Base-Base interactions energy: -425.256 where: short stacking energy: -182.191 Base-Backbone interact. energy: -1.399 local terms energy: -200.153444 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -487.938143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.938143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.938143 (E_RNA) where: Base-Base interactions energy: -305.578 where: short stacking energy: -142.278 Base-Backbone interact. energy: -2.067 local terms energy: -180.293357 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -37.755 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: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -429.312749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.312749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.312749 (E_RNA) where: Base-Base interactions energy: -255.632 where: short stacking energy: -143.964 Base-Backbone interact. energy: 1.826 local terms energy: -175.506653 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -28.222 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: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -319.643304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.643304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.643304 (E_RNA) where: Base-Base interactions energy: -170.038 where: short stacking energy: -110.075 Base-Backbone interact. energy: 1.261 local terms energy: -150.865572 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -208.573771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.573771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.573771 (E_RNA) where: Base-Base interactions energy: -93.808 where: short stacking energy: -70.613 Base-Backbone interact. energy: -1.136 local terms energy: -113.629943 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: 2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -186.326139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.326139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.326139 (E_RNA) where: Base-Base interactions energy: -72.035 where: short stacking energy: -59.542 Base-Backbone interact. energy: -0.897 local terms energy: -113.394658 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: 9.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -739.789665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.789665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.789665 (E_RNA) where: Base-Base interactions energy: -491.596 where: short stacking energy: -241.116 Base-Backbone interact. energy: -1.266 local terms energy: -246.927513 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -54.142 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -64.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -733.126856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.126856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.126856 (E_RNA) where: Base-Base interactions energy: -501.172 where: short stacking energy: -204.606 Base-Backbone interact. energy: -2.721 local terms energy: -229.233769 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -56.838 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: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -701.303674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.303674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.303674 (E_RNA) where: Base-Base interactions energy: -479.629 where: short stacking energy: -200.418 Base-Backbone interact. energy: -1.064 local terms energy: -220.611254 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -61.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -655.419687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.419687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.419687 (E_RNA) where: Base-Base interactions energy: -426.663 where: short stacking energy: -185.140 Base-Backbone interact. energy: -1.817 local terms energy: -226.940376 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -51.306 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: 167 Temperature: 1.100000 Total energy: -580.661556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.661556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.661556 (E_RNA) where: Base-Base interactions energy: -371.268 where: short stacking energy: -178.346 Base-Backbone interact. energy: -0.207 local terms energy: -209.186789 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -54.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -491.244874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.244874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.244874 (E_RNA) where: Base-Base interactions energy: -300.260 where: short stacking energy: -145.965 Base-Backbone interact. energy: -0.272 local terms energy: -190.713158 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -423.711163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.711163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.711163 (E_RNA) where: Base-Base interactions energy: -258.980 where: short stacking energy: -135.621 Base-Backbone interact. energy: 6.577 local terms energy: -171.308499 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -339.810512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.810512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.810512 (E_RNA) where: Base-Base interactions energy: -160.237 where: short stacking energy: -94.712 Base-Backbone interact. energy: -0.517 local terms energy: -179.056743 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -213.292238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.292238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.292238 (E_RNA) where: Base-Base interactions energy: -67.597 where: short stacking energy: -62.350 Base-Backbone interact. energy: -1.105 local terms energy: -144.591098 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -4.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -207.597104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.597104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.597104 (E_RNA) where: Base-Base interactions energy: -85.175 where: short stacking energy: -56.191 Base-Backbone interact. energy: -1.065 local terms energy: -121.357441 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: 3.596 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: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -737.548776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.548776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.548776 (E_RNA) where: Base-Base interactions energy: -494.960 where: short stacking energy: -233.008 Base-Backbone interact. energy: -1.777 local terms energy: -240.811842 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -51.788 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -70.145 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: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -739.017319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.017319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.017319 (E_RNA) where: Base-Base interactions energy: -508.562 where: short stacking energy: -209.347 Base-Backbone interact. energy: -2.678 local terms energy: -227.777158 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -31.075 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: 168 Temperature: 1.000000 Total energy: -694.718103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.718103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.718103 (E_RNA) where: Base-Base interactions energy: -465.117 where: short stacking energy: -202.731 Base-Backbone interact. energy: 0.281 local terms energy: -229.882732 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -59.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -621.054683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.054683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.054683 (E_RNA) where: Base-Base interactions energy: -406.129 where: short stacking energy: -188.605 Base-Backbone interact. energy: 0.789 local terms energy: -215.714260 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -54.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -576.200473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.200473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.200473 (E_RNA) where: Base-Base interactions energy: -369.117 where: short stacking energy: -180.083 Base-Backbone interact. energy: -0.514 local terms energy: -206.570243 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -52.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -482.718351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.718351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.718351 (E_RNA) where: Base-Base interactions energy: -297.444 where: short stacking energy: -132.250 Base-Backbone interact. energy: -0.861 local terms energy: -184.413426 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -48.763 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -32.688 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: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -379.707970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.707970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.707970 (E_RNA) where: Base-Base interactions energy: -203.470 where: short stacking energy: -127.159 Base-Backbone interact. energy: -1.666 local terms energy: -174.572002 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -32.511 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: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -342.969629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.969629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.969629 (E_RNA) where: Base-Base interactions energy: -178.184 where: short stacking energy: -92.771 Base-Backbone interact. energy: 0.947 local terms energy: -165.733175 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -14.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -224.602828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.602828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.602828 (E_RNA) where: Base-Base interactions energy: -78.159 where: short stacking energy: -59.270 Base-Backbone interact. energy: -0.084 local terms energy: -146.359956 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -4.510 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: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -212.073850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.073850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.073850 (E_RNA) where: Base-Base interactions energy: -75.831 where: short stacking energy: -68.829 Base-Backbone interact. energy: 0.842 local terms energy: -137.084232 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -16.906 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: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -743.021581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.021581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.021581 (E_RNA) where: Base-Base interactions energy: -486.991 where: short stacking energy: -241.063 Base-Backbone interact. energy: -1.328 local terms energy: -254.702666 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -74.398 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: 169 Temperature: 0.950000 Total energy: -716.802849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.802849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.802849 (E_RNA) where: Base-Base interactions energy: -495.954 where: short stacking energy: -195.245 Base-Backbone interact. energy: 1.328 local terms energy: -222.176983 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -58.049 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: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -695.601290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.601290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.601290 (E_RNA) where: Base-Base interactions energy: -478.124 where: short stacking energy: -204.597 Base-Backbone interact. energy: 0.802 local terms energy: -218.279965 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -62.915 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: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -613.609065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.609065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.609065 (E_RNA) where: Base-Base interactions energy: -396.342 where: short stacking energy: -182.112 Base-Backbone interact. energy: -0.474 local terms energy: -216.792566 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -53.722 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: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -567.472505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.472505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.472505 (E_RNA) where: Base-Base interactions energy: -360.573 where: short stacking energy: -179.951 Base-Backbone interact. energy: -0.845 local terms energy: -206.055196 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -46.469 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -45.201 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: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -480.918788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.918788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.918788 (E_RNA) where: Base-Base interactions energy: -288.550 where: short stacking energy: -154.006 Base-Backbone interact. energy: -0.125 local terms energy: -192.244558 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -39.930 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: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -373.669697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.669697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.669697 (E_RNA) where: Base-Base interactions energy: -191.929 where: short stacking energy: -114.294 Base-Backbone interact. energy: -0.061 local terms energy: -181.679254 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -21.437 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: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -327.726400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.726400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.726400 (E_RNA) where: Base-Base interactions energy: -181.879 where: short stacking energy: -98.711 Base-Backbone interact. energy: 0.148 local terms energy: -145.995704 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -6.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -207.986478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.986478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.986478 (E_RNA) where: Base-Base interactions energy: -72.523 where: short stacking energy: -53.267 Base-Backbone interact. energy: 0.666 local terms energy: -136.128723 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: 4.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -193.757774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.757774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.757774 (E_RNA) where: Base-Base interactions energy: -77.314 where: short stacking energy: -66.225 Base-Backbone interact. energy: 0.840 local terms energy: -117.284294 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -2.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -750.542205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.542205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.542205 (E_RNA) where: Base-Base interactions energy: -526.144 where: short stacking energy: -217.110 Base-Backbone interact. energy: 0.750 local terms energy: -225.148570 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -69.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -721.152030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.152030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.152030 (E_RNA) where: Base-Base interactions energy: -487.922 where: short stacking energy: -232.241 Base-Backbone interact. energy: -1.073 local terms energy: -232.157144 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -73.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -673.034475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.034475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.034475 (E_RNA) where: Base-Base interactions energy: -454.543 where: short stacking energy: -168.992 Base-Backbone interact. energy: -2.501 local terms energy: -215.989657 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -643.968202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.968202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.968202 (E_RNA) where: Base-Base interactions energy: -441.535 where: short stacking energy: -191.692 Base-Backbone interact. energy: 0.245 local terms energy: -202.677555 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -52.038 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: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -571.161859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.161859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.161859 (E_RNA) where: Base-Base interactions energy: -361.000 where: short stacking energy: -178.789 Base-Backbone interact. energy: -1.338 local terms energy: -208.823799 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -51.659 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: 170 Temperature: 1.150000 Total energy: -516.829801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.829801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.829801 (E_RNA) where: Base-Base interactions energy: -324.713 where: short stacking energy: -171.134 Base-Backbone interact. energy: 0.283 local terms energy: -192.399364 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -342.699626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.699626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.699626 (E_RNA) where: Base-Base interactions energy: -176.138 where: short stacking energy: -112.438 Base-Backbone interact. energy: 1.337 local terms energy: -167.898484 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -20.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -276.189183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.189183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.189183 (E_RNA) where: Base-Base interactions energy: -138.413 where: short stacking energy: -67.704 Base-Backbone interact. energy: -1.253 local terms energy: -136.523096 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: 6.374 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: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -206.007006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.007006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.007006 (E_RNA) where: Base-Base interactions energy: -83.460 where: short stacking energy: -63.905 Base-Backbone interact. energy: -2.190 local terms energy: -120.357448 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -1.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -202.740442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.740442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.740442 (E_RNA) where: Base-Base interactions energy: -67.573 where: short stacking energy: -61.935 Base-Backbone interact. energy: 0.184 local terms energy: -135.351698 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -5.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -754.215874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.215874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.215874 (E_RNA) where: Base-Base interactions energy: -523.815 where: short stacking energy: -210.295 Base-Backbone interact. energy: -1.048 local terms energy: -229.352679 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -57.335 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: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -735.304538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.304538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.304538 (E_RNA) where: Base-Base interactions energy: -488.739 where: short stacking energy: -235.848 Base-Backbone interact. energy: -0.695 local terms energy: -245.871306 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -72.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -663.287843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.287843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.287843 (E_RNA) where: Base-Base interactions energy: -461.892 where: short stacking energy: -209.902 Base-Backbone interact. energy: 0.452 local terms energy: -201.847891 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -54.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -613.742192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.742192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.742192 (E_RNA) where: Base-Base interactions energy: -404.967 where: short stacking energy: -165.350 Base-Backbone interact. energy: -2.446 local terms energy: -206.329499 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -51.510 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: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -570.743541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.743541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.743541 (E_RNA) where: Base-Base interactions energy: -367.967 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.210 local terms energy: -202.566732 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -553.679193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.679193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.679193 (E_RNA) where: Base-Base interactions energy: -351.595 where: short stacking energy: -174.292 Base-Backbone interact. energy: -0.382 local terms energy: -201.702003 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -53.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -439.304357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.304357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.304357 (E_RNA) where: Base-Base interactions energy: -253.680 where: short stacking energy: -134.496 Base-Backbone interact. energy: -0.354 local terms energy: -185.270810 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -216.081112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.081112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.081112 (E_RNA) where: Base-Base interactions energy: -85.256 where: short stacking energy: -74.941 Base-Backbone interact. energy: -0.827 local terms energy: -129.997495 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -235.662267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.662267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.662267 (E_RNA) where: Base-Base interactions energy: -111.820 where: short stacking energy: -65.395 Base-Backbone interact. energy: 0.141 local terms energy: -123.982836 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: 1.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -253.370560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.370560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.370560 (E_RNA) where: Base-Base interactions energy: -121.165 where: short stacking energy: -67.345 Base-Backbone interact. energy: -1.527 local terms energy: -130.679133 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: 4.665 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: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -759.942841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.942841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.942841 (E_RNA) where: Base-Base interactions energy: -509.489 where: short stacking energy: -210.665 Base-Backbone interact. energy: -2.242 local terms energy: -248.211336 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -64.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -716.697361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.697361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.697361 (E_RNA) where: Base-Base interactions energy: -471.788 where: short stacking energy: -225.814 Base-Backbone interact. energy: 0.302 local terms energy: -245.211583 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -75.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -678.459081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.459081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.459081 (E_RNA) where: Base-Base interactions energy: -465.110 where: short stacking energy: -196.801 Base-Backbone interact. energy: -0.440 local terms energy: -212.908757 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -57.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -652.482336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.482336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.482336 (E_RNA) where: Base-Base interactions energy: -427.422 where: short stacking energy: -188.756 Base-Backbone interact. energy: 0.016 local terms energy: -225.076513 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -57.504 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: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -578.997978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.997978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.997978 (E_RNA) where: Base-Base interactions energy: -374.277 where: short stacking energy: -179.947 Base-Backbone interact. energy: -0.463 local terms energy: -204.257736 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -51.316 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: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -519.266772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.266772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.266772 (E_RNA) where: Base-Base interactions energy: -320.751 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.064 local terms energy: -198.451492 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -429.780767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.780767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.780767 (E_RNA) where: Base-Base interactions energy: -246.217 where: short stacking energy: -132.514 Base-Backbone interact. energy: -0.548 local terms energy: -183.015746 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -221.202284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.202284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.202284 (E_RNA) where: Base-Base interactions energy: -93.539 where: short stacking energy: -70.914 Base-Backbone interact. energy: 0.527 local terms energy: -128.189637 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: 1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -282.140580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.140580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.140580 (E_RNA) where: Base-Base interactions energy: -138.432 where: short stacking energy: -92.274 Base-Backbone interact. energy: -0.753 local terms energy: -142.955506 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -13.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -201.685442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.685442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.685442 (E_RNA) where: Base-Base interactions energy: -61.485 where: short stacking energy: -55.760 Base-Backbone interact. energy: 0.342 local terms energy: -140.542331 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: 5.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -745.012124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.012124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.012124 (E_RNA) where: Base-Base interactions energy: -520.398 where: short stacking energy: -217.813 Base-Backbone interact. energy: 1.161 local terms energy: -225.775592 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -30.069 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: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -746.041441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.041441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.041441 (E_RNA) where: Base-Base interactions energy: -480.038 where: short stacking energy: -242.486 Base-Backbone interact. energy: -1.084 local terms energy: -264.919298 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -78.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -710.520700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.520700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.520700 (E_RNA) where: Base-Base interactions energy: -471.655 where: short stacking energy: -195.722 Base-Backbone interact. energy: -2.913 local terms energy: -235.952605 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -54.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -641.996127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.996127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.996127 (E_RNA) where: Base-Base interactions energy: -435.385 where: short stacking energy: -195.840 Base-Backbone interact. energy: 0.229 local terms energy: -206.839986 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -554.723775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.723775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.723775 (E_RNA) where: Base-Base interactions energy: -359.172 where: short stacking energy: -171.844 Base-Backbone interact. energy: 1.122 local terms energy: -196.673482 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -511.121301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.121301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.121301 (E_RNA) where: Base-Base interactions energy: -321.133 where: short stacking energy: -162.290 Base-Backbone interact. energy: -2.412 local terms energy: -187.575399 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -420.600467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.600467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.600467 (E_RNA) where: Base-Base interactions energy: -246.269 where: short stacking energy: -119.769 Base-Backbone interact. energy: -1.171 local terms energy: -173.160292 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -25.148 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: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -310.631235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.631235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.631235 (E_RNA) where: Base-Base interactions energy: -143.789 where: short stacking energy: -97.549 Base-Backbone interact. energy: -1.818 local terms energy: -165.023984 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -22.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -209.138467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.138467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.138467 (E_RNA) where: Base-Base interactions energy: -67.949 where: short stacking energy: -53.780 Base-Backbone interact. energy: -0.823 local terms energy: -140.365892 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: 3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -201.851496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.851496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.851496 (E_RNA) where: Base-Base interactions energy: -65.679 where: short stacking energy: -54.819 Base-Backbone interact. energy: -1.383 local terms energy: -134.789986 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: 5.105 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: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -737.168989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.168989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.168989 (E_RNA) where: Base-Base interactions energy: -505.160 where: short stacking energy: -203.580 Base-Backbone interact. energy: -1.575 local terms energy: -230.434382 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -53.112 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: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -699.930019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.930019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.930019 (E_RNA) where: Base-Base interactions energy: -461.912 where: short stacking energy: -221.673 Base-Backbone interact. energy: -0.231 local terms energy: -237.786980 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -67.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -691.099245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.099245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.099245 (E_RNA) where: Base-Base interactions energy: -469.871 where: short stacking energy: -197.582 Base-Backbone interact. energy: -1.196 local terms energy: -220.032534 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -34.766 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: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -613.393047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.393047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.393047 (E_RNA) where: Base-Base interactions energy: -414.429 where: short stacking energy: -174.299 Base-Backbone interact. energy: -1.893 local terms energy: -197.071089 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -561.222244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.222244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.222244 (E_RNA) where: Base-Base interactions energy: -368.235 where: short stacking energy: -172.990 Base-Backbone interact. energy: -1.162 local terms energy: -191.824979 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -35.415 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: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -459.729238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.729238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.729238 (E_RNA) where: Base-Base interactions energy: -275.606 where: short stacking energy: -119.981 Base-Backbone interact. energy: -0.752 local terms energy: -183.371395 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -426.386940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.386940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.386940 (E_RNA) where: Base-Base interactions energy: -261.683 where: short stacking energy: -119.200 Base-Backbone interact. energy: 0.937 local terms energy: -165.641346 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -20.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -308.912912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.912912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.912912 (E_RNA) where: Base-Base interactions energy: -154.687 where: short stacking energy: -98.028 Base-Backbone interact. energy: -0.237 local terms energy: -153.989230 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -14.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -231.501404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.501404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.501404 (E_RNA) where: Base-Base interactions energy: -92.170 where: short stacking energy: -79.500 Base-Backbone interact. energy: -0.470 local terms energy: -138.861019 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -13.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -204.021829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.021829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.021829 (E_RNA) where: Base-Base interactions energy: -64.046 where: short stacking energy: -45.546 Base-Backbone interact. energy: -0.730 local terms energy: -139.245801 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -1.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -766.829879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.829879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.829879 (E_RNA) where: Base-Base interactions energy: -526.495 where: short stacking energy: -206.687 Base-Backbone interact. energy: -2.357 local terms energy: -237.977338 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -51.239 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -60.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -712.473249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.473249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.473249 (E_RNA) where: Base-Base interactions energy: -485.181 where: short stacking energy: -205.624 Base-Backbone interact. energy: -1.003 local terms energy: -226.288523 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -33.577 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: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -697.773965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.773965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.773965 (E_RNA) where: Base-Base interactions energy: -461.892 where: short stacking energy: -215.167 Base-Backbone interact. energy: -0.940 local terms energy: -234.941729 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -75.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -574.993451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.993451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.993451 (E_RNA) where: Base-Base interactions energy: -355.979 where: short stacking energy: -182.426 Base-Backbone interact. energy: -2.202 local terms energy: -216.813283 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -44.165 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: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -590.274205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.274205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.274205 (E_RNA) where: Base-Base interactions energy: -383.700 where: short stacking energy: -172.121 Base-Backbone interact. energy: -0.834 local terms energy: -205.740489 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -459.489776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.489776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.489776 (E_RNA) where: Base-Base interactions energy: -273.718 where: short stacking energy: -129.185 Base-Backbone interact. energy: -1.597 local terms energy: -184.174757 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -455.754493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.754493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.754493 (E_RNA) where: Base-Base interactions energy: -276.187 where: short stacking energy: -142.875 Base-Backbone interact. energy: 1.359 local terms energy: -180.926531 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -231.986338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.986338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.986338 (E_RNA) where: Base-Base interactions energy: -78.415 where: short stacking energy: -66.905 Base-Backbone interact. energy: -0.677 local terms energy: -152.893421 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -7.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -283.081729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.081729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.081729 (E_RNA) where: Base-Base interactions energy: -133.189 where: short stacking energy: -86.227 Base-Backbone interact. energy: -0.579 local terms energy: -149.314256 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -10.211 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: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -213.189456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.189456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.189456 (E_RNA) where: Base-Base interactions energy: -84.895 where: short stacking energy: -75.529 Base-Backbone interact. energy: -1.278 local terms energy: -127.016466 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -0.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -753.894682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.894682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.894682 (E_RNA) where: Base-Base interactions energy: -521.418 where: short stacking energy: -207.710 Base-Backbone interact. energy: -0.410 local terms energy: -232.066082 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -49.056 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -62.220 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: 176 Temperature: 0.950000 Total energy: -719.690986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.690986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.690986 (E_RNA) where: Base-Base interactions energy: -499.729 where: short stacking energy: -204.017 Base-Backbone interact. energy: -0.287 local terms energy: -219.675049 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -55.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -695.345668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.345668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.345668 (E_RNA) where: Base-Base interactions energy: -456.804 where: short stacking energy: -205.839 Base-Backbone interact. energy: -1.318 local terms energy: -237.224030 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -68.313 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: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -570.346320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.346320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.346320 (E_RNA) where: Base-Base interactions energy: -367.165 where: short stacking energy: -182.288 Base-Backbone interact. energy: -0.904 local terms energy: -202.277614 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -595.719946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.719946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.719946 (E_RNA) where: Base-Base interactions energy: -405.723 where: short stacking energy: -173.467 Base-Backbone interact. energy: -1.003 local terms energy: -188.993524 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -38.787 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: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -441.265708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.265708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.265708 (E_RNA) where: Base-Base interactions energy: -268.449 where: short stacking energy: -124.762 Base-Backbone interact. energy: -2.043 local terms energy: -170.774039 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -463.917522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.917522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.917522 (E_RNA) where: Base-Base interactions energy: -291.362 where: short stacking energy: -148.326 Base-Backbone interact. energy: -1.534 local terms energy: -171.020753 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -226.651467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.651467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.651467 (E_RNA) where: Base-Base interactions energy: -93.242 where: short stacking energy: -73.151 Base-Backbone interact. energy: 0.308 local terms energy: -133.717173 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -9.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -275.097145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.097145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.097145 (E_RNA) where: Base-Base interactions energy: -143.878 where: short stacking energy: -90.618 Base-Backbone interact. energy: -0.570 local terms energy: -130.648446 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -8.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -196.648614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.648614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.648614 (E_RNA) where: Base-Base interactions energy: -77.258 where: short stacking energy: -74.588 Base-Backbone interact. energy: 2.236 local terms energy: -121.626851 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -767.143619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.143619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.143619 (E_RNA) where: Base-Base interactions energy: -533.734 where: short stacking energy: -215.006 Base-Backbone interact. energy: -1.496 local terms energy: -231.914263 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -62.003 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: 177 Temperature: 0.950000 Total energy: -714.343530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.343530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.343530 (E_RNA) where: Base-Base interactions energy: -478.214 where: short stacking energy: -224.145 Base-Backbone interact. energy: 0.245 local terms energy: -236.374789 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -71.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -704.595660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.595660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.595660 (E_RNA) where: Base-Base interactions energy: -480.555 where: short stacking energy: -200.632 Base-Backbone interact. energy: 0.841 local terms energy: -224.881505 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -61.768 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: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -602.625186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.625186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.625186 (E_RNA) where: Base-Base interactions energy: -397.506 where: short stacking energy: -177.318 Base-Backbone interact. energy: -0.979 local terms energy: -204.140218 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -54.393 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: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -556.363721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.363721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.363721 (E_RNA) where: Base-Base interactions energy: -340.413 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.943 local terms energy: -215.008268 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -485.522146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.522146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.522146 (E_RNA) where: Base-Base interactions energy: -286.675 where: short stacking energy: -137.233 Base-Backbone interact. energy: -2.563 local terms energy: -196.284199 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -454.438009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.438009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.438009 (E_RNA) where: Base-Base interactions energy: -284.998 where: short stacking energy: -141.405 Base-Backbone interact. energy: 0.761 local terms energy: -170.200899 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -303.336740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.336740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.336740 (E_RNA) where: Base-Base interactions energy: -156.374 where: short stacking energy: -96.824 Base-Backbone interact. energy: -1.185 local terms energy: -145.777551 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -11.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -208.339405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.339405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.339405 (E_RNA) where: Base-Base interactions energy: -82.850 where: short stacking energy: -72.919 Base-Backbone interact. energy: 3.772 local terms energy: -129.261857 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: 2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -221.758275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.758275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.758275 (E_RNA) where: Base-Base interactions energy: -94.048 where: short stacking energy: -64.839 Base-Backbone interact. energy: 1.399 local terms energy: -129.108564 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: 0.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -769.319472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.319472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.319472 (E_RNA) where: Base-Base interactions energy: -536.463 where: short stacking energy: -216.638 Base-Backbone interact. energy: 1.304 local terms energy: -234.160053 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -65.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -713.728299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.728299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.728299 (E_RNA) where: Base-Base interactions energy: -475.062 where: short stacking energy: -196.452 Base-Backbone interact. energy: -0.734 local terms energy: -237.932150 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -67.519 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: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -699.384547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.384547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.384547 (E_RNA) where: Base-Base interactions energy: -473.923 where: short stacking energy: -207.616 Base-Backbone interact. energy: -1.618 local terms energy: -223.843850 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -62.405 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: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -604.735883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.735883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.735883 (E_RNA) where: Base-Base interactions energy: -398.649 where: short stacking energy: -182.756 Base-Backbone interact. energy: -1.070 local terms energy: -205.017313 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -49.900 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -46.601 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: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -555.439053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.439053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.439053 (E_RNA) where: Base-Base interactions energy: -360.517 where: short stacking energy: -192.920 Base-Backbone interact. energy: -0.892 local terms energy: -194.029933 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -492.302936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.302936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.302936 (E_RNA) where: Base-Base interactions energy: -324.207 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.502 local terms energy: -167.594107 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -33.038 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: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -397.791847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.791847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.791847 (E_RNA) where: Base-Base interactions energy: -223.627 where: short stacking energy: -136.301 Base-Backbone interact. energy: -0.324 local terms energy: -173.840738 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -291.898631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.898631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.898631 (E_RNA) where: Base-Base interactions energy: -159.124 where: short stacking energy: -92.283 Base-Backbone interact. energy: -0.507 local terms energy: -132.267909 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -8.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -223.766880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.766880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.766880 (E_RNA) where: Base-Base interactions energy: -81.917 where: short stacking energy: -66.661 Base-Backbone interact. energy: -0.430 local terms energy: -141.419657 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -195.945340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.945340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.945340 (E_RNA) where: Base-Base interactions energy: -58.033 where: short stacking energy: -46.652 Base-Backbone interact. energy: -1.030 local terms energy: -136.883063 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: 6.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -764.716474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.716474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.716474 (E_RNA) where: Base-Base interactions energy: -537.953 where: short stacking energy: -219.874 Base-Backbone interact. energy: -1.020 local terms energy: -225.742619 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -63.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -711.285904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.285904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.285904 (E_RNA) where: Base-Base interactions energy: -476.638 where: short stacking energy: -204.170 Base-Backbone interact. energy: -0.709 local terms energy: -233.938708 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -59.140 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: 179 Temperature: 1.000000 Total energy: -695.529394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.529394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.529394 (E_RNA) where: Base-Base interactions energy: -461.738 where: short stacking energy: -216.227 Base-Backbone interact. energy: -0.229 local terms energy: -233.562305 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -63.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -573.455439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.455439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.455439 (E_RNA) where: Base-Base interactions energy: -374.046 where: short stacking energy: -185.990 Base-Backbone interact. energy: -0.681 local terms energy: -198.728397 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -544.279893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.279893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.279893 (E_RNA) where: Base-Base interactions energy: -357.855 where: short stacking energy: -147.212 Base-Backbone interact. energy: -1.810 local terms energy: -184.614969 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -34.090 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: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -468.279010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.279010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.279010 (E_RNA) where: Base-Base interactions energy: -303.876 where: short stacking energy: -155.230 Base-Backbone interact. energy: -1.289 local terms energy: -163.113960 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -33.650 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: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -432.595928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.595928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.595928 (E_RNA) where: Base-Base interactions energy: -247.075 where: short stacking energy: -128.428 Base-Backbone interact. energy: 1.129 local terms energy: -186.649882 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -289.148127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.148127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.148127 (E_RNA) where: Base-Base interactions energy: -147.521 where: short stacking energy: -85.900 Base-Backbone interact. energy: 4.550 local terms energy: -146.177181 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -3.669 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: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -208.453779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.453779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.453779 (E_RNA) where: Base-Base interactions energy: -75.680 where: short stacking energy: -58.080 Base-Backbone interact. energy: -1.151 local terms energy: -131.622327 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -4.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -194.641352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.641352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.641352 (E_RNA) where: Base-Base interactions energy: -65.365 where: short stacking energy: -53.802 Base-Backbone interact. energy: -0.628 local terms energy: -128.648183 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -755.227197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.227197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.227197 (E_RNA) where: Base-Base interactions energy: -518.615 where: short stacking energy: -210.942 Base-Backbone interact. energy: -1.851 local terms energy: -234.760581 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -65.610 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: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -728.770218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.770218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.770218 (E_RNA) where: Base-Base interactions energy: -487.139 where: short stacking energy: -207.518 Base-Backbone interact. energy: -1.855 local terms energy: -239.776514 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -64.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -708.262775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.262775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.262775 (E_RNA) where: Base-Base interactions energy: -473.306 where: short stacking energy: -212.576 Base-Backbone interact. energy: 0.282 local terms energy: -235.238826 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -65.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -571.371926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.371926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.371926 (E_RNA) where: Base-Base interactions energy: -370.296 where: short stacking energy: -191.179 Base-Backbone interact. energy: -0.954 local terms energy: -200.121651 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -487.224231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.224231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.224231 (E_RNA) where: Base-Base interactions energy: -302.790 where: short stacking energy: -151.619 Base-Backbone interact. energy: -0.979 local terms energy: -183.454621 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -517.196086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.196086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.196086 (E_RNA) where: Base-Base interactions energy: -338.466 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.986 local terms energy: -177.743704 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -400.078068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.078068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.078068 (E_RNA) where: Base-Base interactions energy: -221.760 where: short stacking energy: -118.980 Base-Backbone interact. energy: -1.185 local terms energy: -177.133372 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -24.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -312.644386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.644386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.644386 (E_RNA) where: Base-Base interactions energy: -150.353 where: short stacking energy: -99.438 Base-Backbone interact. energy: 0.649 local terms energy: -162.940092 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -12.518 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: 180 Temperature: 1.300000 Total energy: -212.494632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.494632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.494632 (E_RNA) where: Base-Base interactions energy: -85.626 where: short stacking energy: -67.086 Base-Backbone interact. energy: -0.735 local terms energy: -126.134231 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -22.017 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: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -192.779916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.779916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.779916 (E_RNA) where: Base-Base interactions energy: -63.977 where: short stacking energy: -60.709 Base-Backbone interact. energy: 1.784 local terms energy: -130.587039 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: 3.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -747.823369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.823369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.823369 (E_RNA) where: Base-Base interactions energy: -516.384 where: short stacking energy: -200.098 Base-Backbone interact. energy: -1.310 local terms energy: -230.129693 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -61.447 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: 181 Temperature: 0.950000 Total energy: -726.316936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.316936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.316936 (E_RNA) where: Base-Base interactions energy: -474.664 where: short stacking energy: -218.261 Base-Backbone interact. energy: -2.041 local terms energy: -249.612021 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -69.618 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: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -700.880900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.880900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.880900 (E_RNA) where: Base-Base interactions energy: -472.809 where: short stacking energy: -196.781 Base-Backbone interact. energy: -1.306 local terms energy: -226.766080 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -60.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -576.306703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.306703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.306703 (E_RNA) where: Base-Base interactions energy: -357.234 where: short stacking energy: -181.780 Base-Backbone interact. energy: -0.811 local terms energy: -218.262281 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -45.202 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: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -487.637169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.637169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.637169 (E_RNA) where: Base-Base interactions energy: -293.494 where: short stacking energy: -155.367 Base-Backbone interact. energy: 0.631 local terms energy: -194.774141 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -40.457 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: 181 Temperature: 1.150000 Total energy: -492.397595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.397595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.397595 (E_RNA) where: Base-Base interactions energy: -317.964 where: short stacking energy: -174.670 Base-Backbone interact. energy: -0.858 local terms energy: -173.575643 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -372.687264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.687264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.687264 (E_RNA) where: Base-Base interactions energy: -206.507 where: short stacking energy: -107.380 Base-Backbone interact. energy: -0.444 local terms energy: -165.736609 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -16.942 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: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -284.567105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.567105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.567105 (E_RNA) where: Base-Base interactions energy: -142.823 where: short stacking energy: -101.549 Base-Backbone interact. energy: -1.059 local terms energy: -140.685614 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -12.048 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: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -226.423785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.423785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.423785 (E_RNA) where: Base-Base interactions energy: -99.862 where: short stacking energy: -69.663 Base-Backbone interact. energy: 1.299 local terms energy: -127.860044 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: 4.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -197.040330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.040330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.040330 (E_RNA) where: Base-Base interactions energy: -84.639 where: short stacking energy: -74.058 Base-Backbone interact. energy: 5.924 local terms energy: -118.325247 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: 4.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -746.430033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.430033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.430033 (E_RNA) where: Base-Base interactions energy: -502.039 where: short stacking energy: -223.475 Base-Backbone interact. energy: -0.884 local terms energy: -243.507432 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -69.487 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: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -724.751386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.751386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.751386 (E_RNA) where: Base-Base interactions energy: -500.773 where: short stacking energy: -208.928 Base-Backbone interact. energy: 3.507 local terms energy: -227.485455 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -63.223 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: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -718.743141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.743141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.743141 (E_RNA) where: Base-Base interactions energy: -478.811 where: short stacking energy: -205.799 Base-Backbone interact. energy: -1.579 local terms energy: -238.352999 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -62.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -569.097708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.097708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.097708 (E_RNA) where: Base-Base interactions energy: -356.632 where: short stacking energy: -164.156 Base-Backbone interact. energy: -1.594 local terms energy: -210.872511 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -486.435344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.435344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.435344 (E_RNA) where: Base-Base interactions energy: -288.589 where: short stacking energy: -144.472 Base-Backbone interact. energy: 1.123 local terms energy: -198.969882 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -505.290215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.290215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.290215 (E_RNA) where: Base-Base interactions energy: -295.289 where: short stacking energy: -155.586 Base-Backbone interact. energy: -1.108 local terms energy: -208.892948 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -45.194 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: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -379.567248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.567248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.567248 (E_RNA) where: Base-Base interactions energy: -200.318 where: short stacking energy: -123.098 Base-Backbone interact. energy: -0.860 local terms energy: -178.389395 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -26.981 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: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -287.829323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.829323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.829323 (E_RNA) where: Base-Base interactions energy: -121.569 where: short stacking energy: -72.940 Base-Backbone interact. energy: 3.018 local terms energy: -169.278069 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -11.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -205.358889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.358889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.358889 (E_RNA) where: Base-Base interactions energy: -80.905 where: short stacking energy: -63.170 Base-Backbone interact. energy: -0.838 local terms energy: -123.615294 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: 3.103 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: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -196.198411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.198411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.198411 (E_RNA) where: Base-Base interactions energy: -60.799 where: short stacking energy: -55.442 Base-Backbone interact. energy: -0.844 local terms energy: -134.555771 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: 3.839 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: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -766.149910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.149910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.149910 (E_RNA) where: Base-Base interactions energy: -515.642 where: short stacking energy: -224.064 Base-Backbone interact. energy: -1.251 local terms energy: -249.256802 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -75.357 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: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -729.979596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.979596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.979596 (E_RNA) where: Base-Base interactions energy: -498.088 where: short stacking energy: -201.718 Base-Backbone interact. energy: -2.059 local terms energy: -229.832567 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -59.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -720.203200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.203200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.203200 (E_RNA) where: Base-Base interactions energy: -492.463 where: short stacking energy: -211.037 Base-Backbone interact. energy: -0.717 local terms energy: -227.023431 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -57.723 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: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -573.572082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.572082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.572082 (E_RNA) where: Base-Base interactions energy: -369.237 where: short stacking energy: -177.375 Base-Backbone interact. energy: -2.142 local terms energy: -202.192879 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -50.993 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: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -485.497612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.497612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.497612 (E_RNA) where: Base-Base interactions energy: -289.339 where: short stacking energy: -143.141 Base-Backbone interact. energy: -0.016 local terms energy: -196.143277 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -43.397 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: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -492.941512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.941512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.941512 (E_RNA) where: Base-Base interactions energy: -317.364 where: short stacking energy: -157.127 Base-Backbone interact. energy: -0.762 local terms energy: -174.815236 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -392.554907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.554907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.554907 (E_RNA) where: Base-Base interactions energy: -224.523 where: short stacking energy: -113.968 Base-Backbone interact. energy: -1.285 local terms energy: -166.747143 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -23.476 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: 183 Temperature: 1.250000 Total energy: -245.798068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.798068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.798068 (E_RNA) where: Base-Base interactions energy: -111.788 where: short stacking energy: -67.819 Base-Backbone interact. energy: -0.236 local terms energy: -133.774084 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -5.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -291.259894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.259894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.259894 (E_RNA) where: Base-Base interactions energy: -150.053 where: short stacking energy: -100.619 Base-Backbone interact. energy: 2.668 local terms energy: -143.875048 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -15.104 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: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -207.267412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.267412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.267412 (E_RNA) where: Base-Base interactions energy: -71.685 where: short stacking energy: -62.077 Base-Backbone interact. energy: 2.453 local terms energy: -138.035105 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -751.346330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.346330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.346330 (E_RNA) where: Base-Base interactions energy: -521.893 where: short stacking energy: -203.834 Base-Backbone interact. energy: -1.597 local terms energy: -227.856303 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -57.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -729.307258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.307258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.307258 (E_RNA) where: Base-Base interactions energy: -495.759 where: short stacking energy: -211.995 Base-Backbone interact. energy: -2.248 local terms energy: -231.299763 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -66.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -691.690562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.690562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.690562 (E_RNA) where: Base-Base interactions energy: -468.630 where: short stacking energy: -202.755 Base-Backbone interact. energy: -0.608 local terms energy: -222.451606 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -64.355 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: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -575.284497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.284497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.284497 (E_RNA) where: Base-Base interactions energy: -376.909 where: short stacking energy: -177.988 Base-Backbone interact. energy: -0.744 local terms energy: -197.631959 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -485.702536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.702536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.702536 (E_RNA) where: Base-Base interactions energy: -288.356 where: short stacking energy: -148.392 Base-Backbone interact. energy: -0.284 local terms energy: -197.062171 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -487.010294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.010294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.010294 (E_RNA) where: Base-Base interactions energy: -292.595 where: short stacking energy: -156.477 Base-Backbone interact. energy: 2.128 local terms energy: -196.543748 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -48.845 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: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -440.743572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.743572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.743572 (E_RNA) where: Base-Base interactions energy: -269.753 where: short stacking energy: -142.131 Base-Backbone interact. energy: -1.224 local terms energy: -169.766540 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -32.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -261.256071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.256071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.256071 (E_RNA) where: Base-Base interactions energy: -120.408 where: short stacking energy: -80.282 Base-Backbone interact. energy: -0.612 local terms energy: -140.235870 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -230.287759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.287759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.287759 (E_RNA) where: Base-Base interactions energy: -91.406 where: short stacking energy: -80.759 Base-Backbone interact. energy: 0.360 local terms energy: -139.241234 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -9.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -211.504084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.504084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.504084 (E_RNA) where: Base-Base interactions energy: -74.464 where: short stacking energy: -53.033 Base-Backbone interact. energy: 1.364 local terms energy: -138.404326 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -4.162 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: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -748.828673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.828673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.828673 (E_RNA) where: Base-Base interactions energy: -512.965 where: short stacking energy: -226.572 Base-Backbone interact. energy: 0.278 local terms energy: -236.141404 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -58.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -728.275200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.275200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.275200 (E_RNA) where: Base-Base interactions energy: -485.751 where: short stacking energy: -211.464 Base-Backbone interact. energy: 0.356 local terms energy: -242.880403 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -60.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -725.688599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.688599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.688599 (E_RNA) where: Base-Base interactions energy: -486.743 where: short stacking energy: -206.856 Base-Backbone interact. energy: -1.744 local terms energy: -237.201203 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -55.025 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -70.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -562.399598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.399598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.399598 (E_RNA) where: Base-Base interactions energy: -347.851 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.951 local terms energy: -213.597150 where: bonds (distance) C4'-P energy: -49.238 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -493.023993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.023993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.023993 (E_RNA) where: Base-Base interactions energy: -303.337 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.504 local terms energy: -189.183017 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -40.200 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: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -535.836173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.836173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.836173 (E_RNA) where: Base-Base interactions energy: -354.819 where: short stacking energy: -164.978 Base-Backbone interact. energy: 1.158 local terms energy: -182.175696 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -435.544888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.544888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.544888 (E_RNA) where: Base-Base interactions energy: -253.360 where: short stacking energy: -126.922 Base-Backbone interact. energy: 2.906 local terms energy: -185.090266 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -27.978 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: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -259.831704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.831704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.831704 (E_RNA) where: Base-Base interactions energy: -118.542 where: short stacking energy: -70.375 Base-Backbone interact. energy: 0.508 local terms energy: -141.798125 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -5.939 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: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -229.560066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.560066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.560066 (E_RNA) where: Base-Base interactions energy: -85.061 where: short stacking energy: -69.646 Base-Backbone interact. energy: -0.143 local terms energy: -144.356610 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -4.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -199.873375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.873375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.873375 (E_RNA) where: Base-Base interactions energy: -74.637 where: short stacking energy: -67.724 Base-Backbone interact. energy: 0.223 local terms energy: -125.460010 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -4.677 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: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -746.230771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.230771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.230771 (E_RNA) where: Base-Base interactions energy: -509.625 where: short stacking energy: -211.860 Base-Backbone interact. energy: -1.226 local terms energy: -235.379215 where: bonds (distance) C4'-P energy: -50.598 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -59.220 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: 186 Temperature: 0.950000 Total energy: -715.365819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.365819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.365819 (E_RNA) where: Base-Base interactions energy: -485.272 where: short stacking energy: -194.900 Base-Backbone interact. energy: -0.153 local terms energy: -229.940960 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -61.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -738.952061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.952061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.952061 (E_RNA) where: Base-Base interactions energy: -492.049 where: short stacking energy: -225.818 Base-Backbone interact. energy: -2.036 local terms energy: -244.867051 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -69.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -565.409788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.409788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.409788 (E_RNA) where: Base-Base interactions energy: -373.072 where: short stacking energy: -188.383 Base-Backbone interact. energy: 1.747 local terms energy: -194.085418 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -564.247263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.247263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.247263 (E_RNA) where: Base-Base interactions energy: -372.421 where: short stacking energy: -172.883 Base-Backbone interact. energy: -0.302 local terms energy: -191.524823 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -23.317 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: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -474.654104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.654104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.654104 (E_RNA) where: Base-Base interactions energy: -288.032 where: short stacking energy: -150.179 Base-Backbone interact. energy: -0.473 local terms energy: -186.149248 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -448.373937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.373937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.373937 (E_RNA) where: Base-Base interactions energy: -258.694 where: short stacking energy: -122.494 Base-Backbone interact. energy: -0.458 local terms energy: -189.221798 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -34.035 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: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -260.303153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.303153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.303153 (E_RNA) where: Base-Base interactions energy: -111.635 where: short stacking energy: -73.835 Base-Backbone interact. energy: -2.983 local terms energy: -145.685489 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -209.082003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.082003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.082003 (E_RNA) where: Base-Base interactions energy: -81.289 where: short stacking energy: -67.125 Base-Backbone interact. energy: 0.305 local terms energy: -128.097598 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -6.197 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: 186 Temperature: 1.350000 Total energy: -220.010890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.010890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.010890 (E_RNA) where: Base-Base interactions energy: -93.329 where: short stacking energy: -54.598 Base-Backbone interact. energy: -0.516 local terms energy: -126.165723 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: 10.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -773.288931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.288931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.288931 (E_RNA) where: Base-Base interactions energy: -540.028 where: short stacking energy: -234.823 Base-Backbone interact. energy: -2.525 local terms energy: -230.735158 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -30.848 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: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -722.681122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.681122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.681122 (E_RNA) where: Base-Base interactions energy: -472.273 where: short stacking energy: -212.267 Base-Backbone interact. energy: -2.243 local terms energy: -248.165697 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -43.351 tors. eta vs tors. theta energy: -63.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -678.055461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.055461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.055461 (E_RNA) where: Base-Base interactions energy: -461.310 where: short stacking energy: -184.195 Base-Backbone interact. energy: -1.152 local terms energy: -215.593389 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -54.389 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: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -586.487434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.487434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.487434 (E_RNA) where: Base-Base interactions energy: -378.394 where: short stacking energy: -185.079 Base-Backbone interact. energy: -1.424 local terms energy: -206.669309 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -590.077628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.077628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.077628 (E_RNA) where: Base-Base interactions energy: -382.144 where: short stacking energy: -179.024 Base-Backbone interact. energy: -0.698 local terms energy: -207.235006 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -49.038 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: 187 Temperature: 1.150000 Total energy: -444.175973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.175973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.175973 (E_RNA) where: Base-Base interactions energy: -245.415 where: short stacking energy: -126.682 Base-Backbone interact. energy: 0.061 local terms energy: -198.821085 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -28.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -438.929828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.929828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.929828 (E_RNA) where: Base-Base interactions energy: -265.388 where: short stacking energy: -138.956 Base-Backbone interact. energy: -1.152 local terms energy: -172.389489 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -245.895659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.895659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.895659 (E_RNA) where: Base-Base interactions energy: -103.186 where: short stacking energy: -58.771 Base-Backbone interact. energy: -0.630 local terms energy: -142.079908 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -10.312 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: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -203.670771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.670771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.670771 (E_RNA) where: Base-Base interactions energy: -77.264 where: short stacking energy: -67.104 Base-Backbone interact. energy: -1.567 local terms energy: -124.839644 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: 2.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -221.722631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.722631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.722631 (E_RNA) where: Base-Base interactions energy: -70.944 where: short stacking energy: -65.811 Base-Backbone interact. energy: -0.303 local terms energy: -150.475969 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -5.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -745.964420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.964420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.964420 (E_RNA) where: Base-Base interactions energy: -505.720 where: short stacking energy: -210.625 Base-Backbone interact. energy: -0.784 local terms energy: -239.461131 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -58.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -720.072359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.072359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.072359 (E_RNA) where: Base-Base interactions energy: -493.777 where: short stacking energy: -233.541 Base-Backbone interact. energy: 0.852 local terms energy: -227.147446 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -61.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -696.011498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.011498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.011498 (E_RNA) where: Base-Base interactions energy: -466.943 where: short stacking energy: -202.671 Base-Backbone interact. energy: -0.844 local terms energy: -228.225067 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -60.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -577.862017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.862017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.862017 (E_RNA) where: Base-Base interactions energy: -378.147 where: short stacking energy: -179.611 Base-Backbone interact. energy: -2.447 local terms energy: -197.267370 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -587.571639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.571639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.571639 (E_RNA) where: Base-Base interactions energy: -384.816 where: short stacking energy: -186.470 Base-Backbone interact. energy: -0.794 local terms energy: -201.961560 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -55.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -439.187734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.187734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.187734 (E_RNA) where: Base-Base interactions energy: -268.332 where: short stacking energy: -146.063 Base-Backbone interact. energy: -0.046 local terms energy: -170.810046 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -401.317694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.317694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.317694 (E_RNA) where: Base-Base interactions energy: -234.090 where: short stacking energy: -121.248 Base-Backbone interact. energy: 0.264 local terms energy: -167.490953 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -247.819232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.819232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.819232 (E_RNA) where: Base-Base interactions energy: -123.800 where: short stacking energy: -82.850 Base-Backbone interact. energy: -1.715 local terms energy: -122.304049 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -2.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -212.753122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.753122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.753122 (E_RNA) where: Base-Base interactions energy: -74.380 where: short stacking energy: -53.534 Base-Backbone interact. energy: 1.631 local terms energy: -140.004501 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -195.804692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.804692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.804692 (E_RNA) where: Base-Base interactions energy: -89.283 where: short stacking energy: -56.791 Base-Backbone interact. energy: -0.932 local terms energy: -105.589828 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: 3.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -770.382604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.382604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.382604 (E_RNA) where: Base-Base interactions energy: -536.481 where: short stacking energy: -209.946 Base-Backbone interact. energy: -3.459 local terms energy: -230.442204 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -59.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -720.651532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.651532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.651532 (E_RNA) where: Base-Base interactions energy: -486.941 where: short stacking energy: -222.575 Base-Backbone interact. energy: -0.304 local terms energy: -233.406933 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -55.585 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -65.924 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: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -697.705515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.705515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.705515 (E_RNA) where: Base-Base interactions energy: -467.524 where: short stacking energy: -207.438 Base-Backbone interact. energy: -1.114 local terms energy: -229.067242 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -64.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -570.571967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.571967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.571967 (E_RNA) where: Base-Base interactions energy: -366.751 where: short stacking energy: -171.744 Base-Backbone interact. energy: -0.990 local terms energy: -202.830837 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -572.506022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.506022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.506022 (E_RNA) where: Base-Base interactions energy: -381.414 where: short stacking energy: -173.215 Base-Backbone interact. energy: -0.734 local terms energy: -190.358886 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -455.124893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.124893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.124893 (E_RNA) where: Base-Base interactions energy: -266.926 where: short stacking energy: -139.402 Base-Backbone interact. energy: 4.856 local terms energy: -193.055260 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -368.483939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.483939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.483939 (E_RNA) where: Base-Base interactions energy: -202.680 where: short stacking energy: -125.956 Base-Backbone interact. energy: -1.385 local terms energy: -164.418810 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -26.566 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: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -241.302912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.302912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.302912 (E_RNA) where: Base-Base interactions energy: -110.032 where: short stacking energy: -72.975 Base-Backbone interact. energy: -0.928 local terms energy: -130.342646 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: 7.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -208.690641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.690641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.690641 (E_RNA) where: Base-Base interactions energy: -79.062 where: short stacking energy: -58.863 Base-Backbone interact. energy: 1.240 local terms energy: -130.868402 where: bonds (distance) C4'-P energy: -51.087 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -3.616 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: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -191.383467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.383467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.383467 (E_RNA) where: Base-Base interactions energy: -71.998 where: short stacking energy: -45.512 Base-Backbone interact. energy: 1.127 local terms energy: -120.512201 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: 9.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -762.914186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.914186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.914186 (E_RNA) where: Base-Base interactions energy: -533.582 where: short stacking energy: -211.471 Base-Backbone interact. energy: -1.644 local terms energy: -227.688114 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -61.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -745.642984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.642984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.642984 (E_RNA) where: Base-Base interactions energy: -511.012 where: short stacking energy: -224.110 Base-Backbone interact. energy: -2.091 local terms energy: -232.540310 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -71.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -688.854831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.854831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.854831 (E_RNA) where: Base-Base interactions energy: -463.470 where: short stacking energy: -208.769 Base-Backbone interact. energy: -0.454 local terms energy: -224.931057 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -64.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -592.620051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.620051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.620051 (E_RNA) where: Base-Base interactions energy: -384.097 where: short stacking energy: -190.362 Base-Backbone interact. energy: -0.737 local terms energy: -207.786342 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -29.470 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: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -558.831556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.831556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.831556 (E_RNA) where: Base-Base interactions energy: -367.188 where: short stacking energy: -174.240 Base-Backbone interact. energy: 1.952 local terms energy: -193.596123 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -28.325 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: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -453.173505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.173505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.173505 (E_RNA) where: Base-Base interactions energy: -261.212 where: short stacking energy: -129.848 Base-Backbone interact. energy: -0.641 local terms energy: -191.320361 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -397.105915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.105915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.105915 (E_RNA) where: Base-Base interactions energy: -233.247 where: short stacking energy: -118.735 Base-Backbone interact. energy: 0.520 local terms energy: -164.378665 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -251.273295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.273295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.273295 (E_RNA) where: Base-Base interactions energy: -112.440 where: short stacking energy: -75.722 Base-Backbone interact. energy: -1.520 local terms energy: -137.312894 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -9.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -207.162027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.162027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.162027 (E_RNA) where: Base-Base interactions energy: -69.469 where: short stacking energy: -64.730 Base-Backbone interact. energy: 2.087 local terms energy: -139.779682 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: 1.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -201.289745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.289745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.289745 (E_RNA) where: Base-Base interactions energy: -81.278 where: short stacking energy: -59.123 Base-Backbone interact. energy: 0.128 local terms energy: -120.140139 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -30.780 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: 191 Temperature: 0.900000 Total energy: -747.180399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.180399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.180399 (E_RNA) where: Base-Base interactions energy: -505.598 where: short stacking energy: -205.868 Base-Backbone interact. energy: -1.443 local terms energy: -240.139365 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -62.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -754.809775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.809775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.809775 (E_RNA) where: Base-Base interactions energy: -515.682 where: short stacking energy: -222.864 Base-Backbone interact. energy: -0.717 local terms energy: -238.411125 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -67.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -692.712002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.712002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.712002 (E_RNA) where: Base-Base interactions energy: -470.921 where: short stacking energy: -200.916 Base-Backbone interact. energy: -0.204 local terms energy: -221.586675 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -47.084 flat angles P-C4'-P energy: -32.436 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: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -610.102303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.102303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.102303 (E_RNA) where: Base-Base interactions energy: -385.500 where: short stacking energy: -189.297 Base-Backbone interact. energy: -0.965 local terms energy: -223.636815 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -28.803 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: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -543.665230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.665230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.665230 (E_RNA) where: Base-Base interactions energy: -364.306 where: short stacking energy: -180.437 Base-Backbone interact. energy: -1.416 local terms energy: -177.943274 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -425.627299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.627299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.627299 (E_RNA) where: Base-Base interactions energy: -238.278 where: short stacking energy: -130.508 Base-Backbone interact. energy: -0.006 local terms energy: -187.343480 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -36.440 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: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -421.181807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.181807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.181807 (E_RNA) where: Base-Base interactions energy: -257.165 where: short stacking energy: -134.816 Base-Backbone interact. energy: 0.072 local terms energy: -164.088985 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -25.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -242.452760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.452760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.452760 (E_RNA) where: Base-Base interactions energy: -93.219 where: short stacking energy: -69.483 Base-Backbone interact. energy: -0.127 local terms energy: -149.106743 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -9.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -211.004088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.004088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.004088 (E_RNA) where: Base-Base interactions energy: -64.498 where: short stacking energy: -63.933 Base-Backbone interact. energy: -0.617 local terms energy: -145.888605 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -34.240 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: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -197.082670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.082670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.082670 (E_RNA) where: Base-Base interactions energy: -66.168 where: short stacking energy: -60.727 Base-Backbone interact. energy: 3.004 local terms energy: -133.918871 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -5.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -754.129166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.129166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.129166 (E_RNA) where: Base-Base interactions energy: -522.969 where: short stacking energy: -212.681 Base-Backbone interact. energy: -2.471 local terms energy: -228.689437 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -57.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -754.511067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.511067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.511067 (E_RNA) where: Base-Base interactions energy: -510.173 where: short stacking energy: -226.084 Base-Backbone interact. energy: -1.318 local terms energy: -243.019784 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -71.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -699.315979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.315979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.315979 (E_RNA) where: Base-Base interactions energy: -468.096 where: short stacking energy: -206.067 Base-Backbone interact. energy: -0.169 local terms energy: -231.051218 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -57.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -609.611917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.611917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.611917 (E_RNA) where: Base-Base interactions energy: -392.832 where: short stacking energy: -194.209 Base-Backbone interact. energy: -0.098 local terms energy: -216.682268 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -62.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -617.761505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.761505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.761505 (E_RNA) where: Base-Base interactions energy: -411.500 where: short stacking energy: -197.426 Base-Backbone interact. energy: -1.038 local terms energy: -205.223937 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -59.345 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: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -448.195821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.195821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.195821 (E_RNA) where: Base-Base interactions energy: -250.503 where: short stacking energy: -158.776 Base-Backbone interact. energy: -1.294 local terms energy: -196.399311 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -420.950793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.950793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.950793 (E_RNA) where: Base-Base interactions energy: -250.307 where: short stacking energy: -137.952 Base-Backbone interact. energy: 2.485 local terms energy: -173.128652 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -240.360804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.360804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.360804 (E_RNA) where: Base-Base interactions energy: -90.609 where: short stacking energy: -72.696 Base-Backbone interact. energy: -1.776 local terms energy: -147.975928 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -3.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -194.917855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.917855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.917855 (E_RNA) where: Base-Base interactions energy: -71.086 where: short stacking energy: -55.025 Base-Backbone interact. energy: 1.641 local terms energy: -125.472315 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -24.034 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: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -211.169605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.169605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.169605 (E_RNA) where: Base-Base interactions energy: -75.785 where: short stacking energy: -53.428 Base-Backbone interact. energy: -0.519 local terms energy: -134.865345 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -749.057406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.057406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.057406 (E_RNA) where: Base-Base interactions energy: -532.672 where: short stacking energy: -213.055 Base-Backbone interact. energy: -0.795 local terms energy: -215.589843 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -53.749 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: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -743.472495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.472495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.472495 (E_RNA) where: Base-Base interactions energy: -501.289 where: short stacking energy: -216.402 Base-Backbone interact. energy: -2.586 local terms energy: -239.597726 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -67.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -692.593118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.593118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.593118 (E_RNA) where: Base-Base interactions energy: -463.411 where: short stacking energy: -193.920 Base-Backbone interact. energy: -1.282 local terms energy: -227.900343 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -30.659 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: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -619.218767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.218767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.218767 (E_RNA) where: Base-Base interactions energy: -400.194 where: short stacking energy: -192.688 Base-Backbone interact. energy: -1.916 local terms energy: -217.109138 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -57.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -565.882858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.882858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.882858 (E_RNA) where: Base-Base interactions energy: -356.120 where: short stacking energy: -170.158 Base-Backbone interact. energy: -1.033 local terms energy: -208.729803 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -53.087 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: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -429.942165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.942165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.942165 (E_RNA) where: Base-Base interactions energy: -247.729 where: short stacking energy: -124.747 Base-Backbone interact. energy: -0.799 local terms energy: -181.414483 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -464.198341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.198341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.198341 (E_RNA) where: Base-Base interactions energy: -280.771 where: short stacking energy: -158.955 Base-Backbone interact. energy: 1.111 local terms energy: -184.538290 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -27.513 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: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -232.578468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.578468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.578468 (E_RNA) where: Base-Base interactions energy: -91.094 where: short stacking energy: -70.772 Base-Backbone interact. energy: -1.244 local terms energy: -140.240650 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -2.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -204.919029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.919029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.919029 (E_RNA) where: Base-Base interactions energy: -80.724 where: short stacking energy: -56.685 Base-Backbone interact. energy: 1.631 local terms energy: -125.826569 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: 9.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -197.779923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.779923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.779923 (E_RNA) where: Base-Base interactions energy: -69.741 where: short stacking energy: -52.900 Base-Backbone interact. energy: 0.203 local terms energy: -128.241285 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: 6.236 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: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -757.939854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.939854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.939854 (E_RNA) where: Base-Base interactions energy: -509.210 where: short stacking energy: -224.759 Base-Backbone interact. energy: 0.537 local terms energy: -249.266158 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -69.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -732.776609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.776609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.776609 (E_RNA) where: Base-Base interactions energy: -519.289 where: short stacking energy: -200.889 Base-Backbone interact. energy: -1.116 local terms energy: -212.371651 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -61.962 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: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -712.569785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.569785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.569785 (E_RNA) where: Base-Base interactions energy: -467.863 where: short stacking energy: -216.727 Base-Backbone interact. energy: -1.105 local terms energy: -243.601871 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -65.663 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: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -615.382204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.382204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.382204 (E_RNA) where: Base-Base interactions energy: -395.533 where: short stacking energy: -190.789 Base-Backbone interact. energy: -1.667 local terms energy: -218.182530 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -59.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -575.765969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.765969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.765969 (E_RNA) where: Base-Base interactions energy: -362.147 where: short stacking energy: -172.646 Base-Backbone interact. energy: 0.415 local terms energy: -214.033575 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -48.273 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: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -468.707501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.707501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.707501 (E_RNA) where: Base-Base interactions energy: -297.942 where: short stacking energy: -138.408 Base-Backbone interact. energy: -2.384 local terms energy: -168.380639 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -441.271812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.271812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.271812 (E_RNA) where: Base-Base interactions energy: -277.084 where: short stacking energy: -141.306 Base-Backbone interact. energy: -0.892 local terms energy: -163.296326 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -221.319823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.319823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.319823 (E_RNA) where: Base-Base interactions energy: -86.739 where: short stacking energy: -73.369 Base-Backbone interact. energy: -0.636 local terms energy: -133.944738 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: 2.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -200.305808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.305808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.305808 (E_RNA) where: Base-Base interactions energy: -81.564 where: short stacking energy: -71.573 Base-Backbone interact. energy: -0.842 local terms energy: -117.899584 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -2.589 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: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -213.703500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.703500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.703500 (E_RNA) where: Base-Base interactions energy: -84.870 where: short stacking energy: -53.576 Base-Backbone interact. energy: 0.602 local terms energy: -129.436101 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: 8.919 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: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -765.043793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.043793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.043793 (E_RNA) where: Base-Base interactions energy: -508.897 where: short stacking energy: -227.025 Base-Backbone interact. energy: -0.906 local terms energy: -255.239936 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -78.561 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: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -714.234470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.234470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.234470 (E_RNA) where: Base-Base interactions energy: -484.863 where: short stacking energy: -208.520 Base-Backbone interact. energy: -2.073 local terms energy: -227.297810 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -58.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -706.907167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.907167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.907167 (E_RNA) where: Base-Base interactions energy: -499.351 where: short stacking energy: -203.099 Base-Backbone interact. energy: 5.263 local terms energy: -212.819864 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -54.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -595.682536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.682536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.682536 (E_RNA) where: Base-Base interactions energy: -389.526 where: short stacking energy: -181.040 Base-Backbone interact. energy: -2.662 local terms energy: -203.494622 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -51.206 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: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -580.726726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.726726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.726726 (E_RNA) where: Base-Base interactions energy: -366.164 where: short stacking energy: -176.634 Base-Backbone interact. energy: -0.070 local terms energy: -214.492604 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -47.622 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: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -461.684344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.684344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.684344 (E_RNA) where: Base-Base interactions energy: -274.526 where: short stacking energy: -133.559 Base-Backbone interact. energy: -1.196 local terms energy: -185.962236 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -25.066 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: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -460.482273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.482273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.482273 (E_RNA) where: Base-Base interactions energy: -276.523 where: short stacking energy: -136.685 Base-Backbone interact. energy: -0.655 local terms energy: -183.304191 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -23.917 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: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -228.376544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.376544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.376544 (E_RNA) where: Base-Base interactions energy: -78.178 where: short stacking energy: -77.647 Base-Backbone interact. energy: -0.550 local terms energy: -149.648368 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -203.491733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.491733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.491733 (E_RNA) where: Base-Base interactions energy: -57.377 where: short stacking energy: -48.433 Base-Backbone interact. energy: 2.175 local terms energy: -148.289603 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -181.116125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.116125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.116125 (E_RNA) where: Base-Base interactions energy: -62.556 where: short stacking energy: -57.199 Base-Backbone interact. energy: 1.472 local terms energy: -120.031862 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: 10.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -739.791980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.791980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.791980 (E_RNA) where: Base-Base interactions energy: -504.250 where: short stacking energy: -208.946 Base-Backbone interact. energy: -1.305 local terms energy: -234.236922 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -67.749 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: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -769.945331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.945331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.945331 (E_RNA) where: Base-Base interactions energy: -524.676 where: short stacking energy: -244.251 Base-Backbone interact. energy: -1.437 local terms energy: -243.832105 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -78.657 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: 196 Temperature: 1.000000 Total energy: -696.433653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.433653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.433653 (E_RNA) where: Base-Base interactions energy: -472.280 where: short stacking energy: -214.567 Base-Backbone interact. energy: -0.960 local terms energy: -223.193951 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -64.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -588.246990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.246990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.246990 (E_RNA) where: Base-Base interactions energy: -386.452 where: short stacking energy: -174.113 Base-Backbone interact. energy: 0.055 local terms energy: -201.849678 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -564.701154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.701154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.701154 (E_RNA) where: Base-Base interactions energy: -361.295 where: short stacking energy: -171.834 Base-Backbone interact. energy: -0.645 local terms energy: -202.760721 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -494.741974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.741974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.741974 (E_RNA) where: Base-Base interactions energy: -292.684 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.943 local terms energy: -201.114807 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -45.664 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: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -425.648841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.648841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.648841 (E_RNA) where: Base-Base interactions energy: -259.328 where: short stacking energy: -129.076 Base-Backbone interact. energy: -1.285 local terms energy: -165.036137 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -26.604 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: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -238.811303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.811303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.811303 (E_RNA) where: Base-Base interactions energy: -89.941 where: short stacking energy: -58.693 Base-Backbone interact. energy: -0.674 local terms energy: -148.196284 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: 8.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -203.030155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.030155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.030155 (E_RNA) where: Base-Base interactions energy: -67.102 where: short stacking energy: -61.828 Base-Backbone interact. energy: 2.719 local terms energy: -138.646784 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: 5.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -199.213020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.213020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.213020 (E_RNA) where: Base-Base interactions energy: -91.402 where: short stacking energy: -50.356 Base-Backbone interact. energy: -0.999 local terms energy: -106.811316 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: 14.159 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: 197 Temperature: 0.900000 Total energy: -748.653855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.653855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.653855 (E_RNA) where: Base-Base interactions energy: -509.120 where: short stacking energy: -228.779 Base-Backbone interact. energy: 0.741 local terms energy: -240.274156 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -68.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -722.804171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.804171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.804171 (E_RNA) where: Base-Base interactions energy: -490.699 where: short stacking energy: -211.991 Base-Backbone interact. energy: -2.344 local terms energy: -229.761288 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -65.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -732.217955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.217955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.217955 (E_RNA) where: Base-Base interactions energy: -498.043 where: short stacking energy: -228.768 Base-Backbone interact. energy: -0.366 local terms energy: -233.808330 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -72.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -589.819868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.819868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.819868 (E_RNA) where: Base-Base interactions energy: -367.560 where: short stacking energy: -196.303 Base-Backbone interact. energy: -0.508 local terms energy: -221.751945 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -55.746 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: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -609.242191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.242191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.242191 (E_RNA) where: Base-Base interactions energy: -386.698 where: short stacking energy: -185.516 Base-Backbone interact. energy: -1.168 local terms energy: -221.375671 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -56.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -468.261407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.261407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.261407 (E_RNA) where: Base-Base interactions energy: -272.702 where: short stacking energy: -152.671 Base-Backbone interact. energy: -2.468 local terms energy: -193.091396 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -459.114538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.114538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.114538 (E_RNA) where: Base-Base interactions energy: -266.275 where: short stacking energy: -132.849 Base-Backbone interact. energy: -0.607 local terms energy: -192.232898 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -36.394 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: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -238.569175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.569175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.569175 (E_RNA) where: Base-Base interactions energy: -110.078 where: short stacking energy: -65.935 Base-Backbone interact. energy: -2.693 local terms energy: -125.798167 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: 7.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -220.294645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.294645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.294645 (E_RNA) where: Base-Base interactions energy: -74.759 where: short stacking energy: -60.904 Base-Backbone interact. energy: -0.661 local terms energy: -144.874219 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: 0.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -192.983345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.983345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.983345 (E_RNA) where: Base-Base interactions energy: -79.650 where: short stacking energy: -56.623 Base-Backbone interact. energy: -0.131 local terms energy: -113.201737 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: 8.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -758.329810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.329810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.329810 (E_RNA) where: Base-Base interactions energy: -518.792 where: short stacking energy: -221.480 Base-Backbone interact. energy: -1.105 local terms energy: -238.432781 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -66.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -757.214327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.214327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.214327 (E_RNA) where: Base-Base interactions energy: -529.823 where: short stacking energy: -212.463 Base-Backbone interact. energy: -2.291 local terms energy: -225.101269 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -58.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -731.806102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.806102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.806102 (E_RNA) where: Base-Base interactions energy: -495.791 where: short stacking energy: -207.332 Base-Backbone interact. energy: -0.460 local terms energy: -235.554832 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -66.645 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: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -594.529427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.529427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.529427 (E_RNA) where: Base-Base interactions energy: -378.404 where: short stacking energy: -189.139 Base-Backbone interact. energy: -0.882 local terms energy: -215.243804 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -55.384 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: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -615.867381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.867381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.867381 (E_RNA) where: Base-Base interactions energy: -400.929 where: short stacking energy: -178.091 Base-Backbone interact. energy: -0.680 local terms energy: -214.258950 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -54.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -476.176411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.176411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.176411 (E_RNA) where: Base-Base interactions energy: -305.563 where: short stacking energy: -150.635 Base-Backbone interact. energy: -0.611 local terms energy: -170.002870 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -32.931 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: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -438.276294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.276294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.276294 (E_RNA) where: Base-Base interactions energy: -247.066 where: short stacking energy: -130.899 Base-Backbone interact. energy: 0.187 local terms energy: -191.397211 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -26.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -241.718742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.718742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.718742 (E_RNA) where: Base-Base interactions energy: -89.611 where: short stacking energy: -73.367 Base-Backbone interact. energy: 0.273 local terms energy: -152.381363 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -4.181 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: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -215.795818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.795818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.795818 (E_RNA) where: Base-Base interactions energy: -73.552 where: short stacking energy: -67.206 Base-Backbone interact. energy: -1.724 local terms energy: -140.519534 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -7.869 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: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -204.779432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.779432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.779432 (E_RNA) where: Base-Base interactions energy: -91.178 where: short stacking energy: -61.910 Base-Backbone interact. energy: -1.135 local terms energy: -112.467146 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: 1.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -750.309082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.309082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.309082 (E_RNA) where: Base-Base interactions energy: -503.096 where: short stacking energy: -220.802 Base-Backbone interact. energy: -1.107 local terms energy: -246.106757 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -36.706 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: 199 Temperature: 0.950000 Total energy: -740.254052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.254052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.254052 (E_RNA) where: Base-Base interactions energy: -525.766 where: short stacking energy: -222.052 Base-Backbone interact. energy: 0.087 local terms energy: -214.574685 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -63.370 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: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -715.188913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.188913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.188913 (E_RNA) where: Base-Base interactions energy: -482.215 where: short stacking energy: -221.771 Base-Backbone interact. energy: 1.486 local terms energy: -234.459289 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -68.504 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: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -599.884507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.884507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.884507 (E_RNA) where: Base-Base interactions energy: -381.626 where: short stacking energy: -192.664 Base-Backbone interact. energy: -0.519 local terms energy: -217.739046 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -58.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -622.345094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.345094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.345094 (E_RNA) where: Base-Base interactions energy: -396.967 where: short stacking energy: -188.445 Base-Backbone interact. energy: -0.265 local terms energy: -225.112621 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -57.708 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: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -458.866284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.866284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.866284 (E_RNA) where: Base-Base interactions energy: -282.042 where: short stacking energy: -140.696 Base-Backbone interact. energy: -1.439 local terms energy: -175.385282 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -449.711384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.711384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.711384 (E_RNA) where: Base-Base interactions energy: -271.947 where: short stacking energy: -124.068 Base-Backbone interact. energy: -1.902 local terms energy: -175.862374 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -32.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -224.576498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.576498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.576498 (E_RNA) where: Base-Base interactions energy: -98.808 where: short stacking energy: -65.599 Base-Backbone interact. energy: -0.854 local terms energy: -124.914480 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: 2.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -211.380671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.380671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.380671 (E_RNA) where: Base-Base interactions energy: -80.741 where: short stacking energy: -64.172 Base-Backbone interact. energy: -0.845 local terms energy: -129.794769 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -5.874 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: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -229.020466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.020466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.020466 (E_RNA) where: Base-Base interactions energy: -101.880 where: short stacking energy: -56.016 Base-Backbone interact. energy: -1.709 local terms energy: -125.431264 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: 1.094 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: 200 Temperature: 0.900000 Total energy: -762.936200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.936200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.936200 (E_RNA) where: Base-Base interactions energy: -532.766 where: short stacking energy: -219.321 Base-Backbone interact. energy: 0.301 local terms energy: -230.471305 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -62.926 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: 200 Temperature: 0.950000 Total energy: -733.810685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.810685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.810685 (E_RNA) where: Base-Base interactions energy: -507.898 where: short stacking energy: -200.387 Base-Backbone interact. energy: -0.189 local terms energy: -225.724035 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -63.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -685.688529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.688529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.688529 (E_RNA) where: Base-Base interactions energy: -448.608 where: short stacking energy: -211.254 Base-Backbone interact. energy: -0.719 local terms energy: -236.361609 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -67.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -606.383977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.383977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.383977 (E_RNA) where: Base-Base interactions energy: -388.011 where: short stacking energy: -202.648 Base-Backbone interact. energy: -0.550 local terms energy: -217.822900 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -56.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -569.766174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.766174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.766174 (E_RNA) where: Base-Base interactions energy: -366.357 where: short stacking energy: -176.162 Base-Backbone interact. energy: -0.803 local terms energy: -202.606703 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -25.983 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: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -492.438511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.438511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.438511 (E_RNA) where: Base-Base interactions energy: -314.238 where: short stacking energy: -130.588 Base-Backbone interact. energy: -2.753 local terms energy: -175.447128 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -427.343393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.343393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.343393 (E_RNA) where: Base-Base interactions energy: -257.714 where: short stacking energy: -139.615 Base-Backbone interact. energy: 0.286 local terms energy: -169.915528 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -269.633862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.633862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.633862 (E_RNA) where: Base-Base interactions energy: -113.552 where: short stacking energy: -85.529 Base-Backbone interact. energy: -0.245 local terms energy: -155.836337 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -10.334 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: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -205.926201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.926201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.926201 (E_RNA) where: Base-Base interactions energy: -83.247 where: short stacking energy: -57.433 Base-Backbone interact. energy: 3.906 local terms energy: -126.585408 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -21.183 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: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -197.199521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.199521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.199521 (E_RNA) where: Base-Base interactions energy: -79.844 where: short stacking energy: -65.112 Base-Backbone interact. energy: 1.708 local terms energy: -119.064265 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: 1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -740.953079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.953079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.953079 (E_RNA) where: Base-Base interactions energy: -502.631 where: short stacking energy: -209.531 Base-Backbone interact. energy: -0.706 local terms energy: -237.615890 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -42.846 tors. eta vs tors. theta energy: -56.000 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: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -726.093438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.093438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.093438 (E_RNA) where: Base-Base interactions energy: -487.841 where: short stacking energy: -201.927 Base-Backbone interact. energy: -1.343 local terms energy: -236.909245 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -63.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -681.741483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.741483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.741483 (E_RNA) where: Base-Base interactions energy: -440.561 where: short stacking energy: -206.883 Base-Backbone interact. energy: -1.242 local terms energy: -239.938707 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -37.964 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: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -608.425480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.425480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.425480 (E_RNA) where: Base-Base interactions energy: -395.990 where: short stacking energy: -202.121 Base-Backbone interact. energy: -1.976 local terms energy: -210.459443 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -58.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -586.668966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.668966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.668966 (E_RNA) where: Base-Base interactions energy: -367.088 where: short stacking energy: -187.850 Base-Backbone interact. energy: -0.843 local terms energy: -218.738283 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -56.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -463.034940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.034940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.034940 (E_RNA) where: Base-Base interactions energy: -276.252 where: short stacking energy: -124.071 Base-Backbone interact. energy: -2.100 local terms energy: -184.683369 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -405.611196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.611196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.611196 (E_RNA) where: Base-Base interactions energy: -236.592 where: short stacking energy: -118.796 Base-Backbone interact. energy: 1.137 local terms energy: -170.156568 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -14.557 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: 201 Temperature: 1.250000 Total energy: -270.035205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.035205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.035205 (E_RNA) where: Base-Base interactions energy: -137.002 where: short stacking energy: -80.962 Base-Backbone interact. energy: 0.983 local terms energy: -134.016682 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -239.943085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.943085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.943085 (E_RNA) where: Base-Base interactions energy: -96.149 where: short stacking energy: -70.627 Base-Backbone interact. energy: 0.131 local terms energy: -143.925350 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -4.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -193.196309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.196309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.196309 (E_RNA) where: Base-Base interactions energy: -69.939 where: short stacking energy: -60.515 Base-Backbone interact. energy: 1.627 local terms energy: -124.884264 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: 4.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -732.243149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.243149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.243149 (E_RNA) where: Base-Base interactions energy: -497.944 where: short stacking energy: -210.980 Base-Backbone interact. energy: -0.086 local terms energy: -234.212591 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -64.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -742.571754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.571754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.571754 (E_RNA) where: Base-Base interactions energy: -504.081 where: short stacking energy: -212.936 Base-Backbone interact. energy: -1.852 local terms energy: -236.638887 where: bonds (distance) C4'-P energy: -47.266 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -66.473 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: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -696.916346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.916346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.916346 (E_RNA) where: Base-Base interactions energy: -469.321 where: short stacking energy: -199.997 Base-Backbone interact. energy: -1.329 local terms energy: -226.266287 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -60.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -640.653378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.653378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.653378 (E_RNA) where: Base-Base interactions energy: -412.465 where: short stacking energy: -194.304 Base-Backbone interact. energy: -1.576 local terms energy: -226.612236 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -57.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -582.858262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.858262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.858262 (E_RNA) where: Base-Base interactions energy: -370.768 where: short stacking energy: -177.814 Base-Backbone interact. energy: -0.545 local terms energy: -211.544958 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -55.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -519.851012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.851012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.851012 (E_RNA) where: Base-Base interactions energy: -325.469 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.270 local terms energy: -194.112440 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -394.564214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.564214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.564214 (E_RNA) where: Base-Base interactions energy: -250.347 where: short stacking energy: -108.197 Base-Backbone interact. energy: -1.132 local terms energy: -143.085488 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -14.649 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: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -213.159286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.159286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.159286 (E_RNA) where: Base-Base interactions energy: -78.385 where: short stacking energy: -74.745 Base-Backbone interact. energy: -1.138 local terms energy: -133.636443 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -10.756 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: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -201.342639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.342639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.342639 (E_RNA) where: Base-Base interactions energy: -60.100 where: short stacking energy: -45.830 Base-Backbone interact. energy: 0.214 local terms energy: -141.456467 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: 15.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -218.328537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.328537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.328537 (E_RNA) where: Base-Base interactions energy: -84.643 where: short stacking energy: -65.698 Base-Backbone interact. energy: 1.319 local terms energy: -135.004636 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -738.452462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.452462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.452462 (E_RNA) where: Base-Base interactions energy: -504.896 where: short stacking energy: -216.236 Base-Backbone interact. energy: -0.900 local terms energy: -232.656461 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -62.111 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: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -734.572929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.572929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.572929 (E_RNA) where: Base-Base interactions energy: -501.545 where: short stacking energy: -215.155 Base-Backbone interact. energy: -0.590 local terms energy: -232.438260 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -65.187 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: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -703.076543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.076543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.076543 (E_RNA) where: Base-Base interactions energy: -466.353 where: short stacking energy: -204.975 Base-Backbone interact. energy: -0.505 local terms energy: -236.218522 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -66.820 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: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -624.459411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.459411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.459411 (E_RNA) where: Base-Base interactions energy: -409.411 where: short stacking energy: -182.445 Base-Backbone interact. energy: -2.337 local terms energy: -212.711568 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -52.518 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: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -567.081058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.081058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.081058 (E_RNA) where: Base-Base interactions energy: -361.324 where: short stacking energy: -179.925 Base-Backbone interact. energy: -0.936 local terms energy: -204.821282 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -498.213145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.213145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.213145 (E_RNA) where: Base-Base interactions energy: -315.962 where: short stacking energy: -145.847 Base-Backbone interact. energy: -0.109 local terms energy: -182.141997 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -413.236894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.236894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.236894 (E_RNA) where: Base-Base interactions energy: -241.574 where: short stacking energy: -113.438 Base-Backbone interact. energy: 0.098 local terms energy: -171.761285 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -17.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -249.967391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.967391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.967391 (E_RNA) where: Base-Base interactions energy: -96.932 where: short stacking energy: -73.762 Base-Backbone interact. energy: -2.023 local terms energy: -151.012880 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -9.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -216.173838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.173838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.173838 (E_RNA) where: Base-Base interactions energy: -77.401 where: short stacking energy: -63.515 Base-Backbone interact. energy: 0.173 local terms energy: -138.946010 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -198.411044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.411044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.411044 (E_RNA) where: Base-Base interactions energy: -80.796 where: short stacking energy: -46.472 Base-Backbone interact. energy: -1.478 local terms energy: -116.136276 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: 6.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -732.297714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.297714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.297714 (E_RNA) where: Base-Base interactions energy: -494.020 where: short stacking energy: -230.395 Base-Backbone interact. energy: 0.872 local terms energy: -239.149674 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -64.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -718.209357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.209357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.209357 (E_RNA) where: Base-Base interactions energy: -490.828 where: short stacking energy: -202.553 Base-Backbone interact. energy: -2.750 local terms energy: -224.631055 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -57.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -715.275940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.275940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.275940 (E_RNA) where: Base-Base interactions energy: -466.972 where: short stacking energy: -216.283 Base-Backbone interact. energy: -0.849 local terms energy: -247.455675 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -71.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -633.750963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.750963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.750963 (E_RNA) where: Base-Base interactions energy: -395.975 where: short stacking energy: -197.056 Base-Backbone interact. energy: -2.336 local terms energy: -235.440562 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -55.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -574.058570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.058570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.058570 (E_RNA) where: Base-Base interactions energy: -359.049 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.475 local terms energy: -214.534125 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -456.390042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.390042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.390042 (E_RNA) where: Base-Base interactions energy: -274.100 where: short stacking energy: -129.453 Base-Backbone interact. energy: -0.413 local terms energy: -181.877649 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -414.334280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.334280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.334280 (E_RNA) where: Base-Base interactions energy: -246.286 where: short stacking energy: -112.404 Base-Backbone interact. energy: 0.238 local terms energy: -168.285791 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -236.460330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.460330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.460330 (E_RNA) where: Base-Base interactions energy: -84.768 where: short stacking energy: -69.587 Base-Backbone interact. energy: -0.630 local terms energy: -151.062783 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -31.197 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: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -203.316697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.316697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.316697 (E_RNA) where: Base-Base interactions energy: -67.426 where: short stacking energy: -57.176 Base-Backbone interact. energy: 6.716 local terms energy: -142.607429 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: 4.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -226.727617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.727617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.727617 (E_RNA) where: Base-Base interactions energy: -100.393 where: short stacking energy: -70.703 Base-Backbone interact. energy: -0.766 local terms energy: -125.568716 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: 10.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -758.072072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.072072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.072072 (E_RNA) where: Base-Base interactions energy: -512.030 where: short stacking energy: -225.064 Base-Backbone interact. energy: -0.332 local terms energy: -245.709874 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -56.465 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -63.939 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: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -743.588934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.588934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.588934 (E_RNA) where: Base-Base interactions energy: -494.296 where: short stacking energy: -233.479 Base-Backbone interact. energy: -0.280 local terms energy: -249.013544 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -41.275 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: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -689.461051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.461051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.461051 (E_RNA) where: Base-Base interactions energy: -470.134 where: short stacking energy: -199.525 Base-Backbone interact. energy: -0.860 local terms energy: -218.466812 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -60.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -606.828769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.828769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.828769 (E_RNA) where: Base-Base interactions energy: -377.422 where: short stacking energy: -183.390 Base-Backbone interact. energy: -0.855 local terms energy: -228.552550 where: bonds (distance) C4'-P energy: -47.686 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -62.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -635.752541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.752541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.752541 (E_RNA) where: Base-Base interactions energy: -419.793 where: short stacking energy: -202.300 Base-Backbone interact. energy: -0.302 local terms energy: -215.657685 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -59.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -438.186702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.186702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.186702 (E_RNA) where: Base-Base interactions energy: -260.413 where: short stacking energy: -139.298 Base-Backbone interact. energy: -1.073 local terms energy: -176.700826 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -400.477594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.477594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.477594 (E_RNA) where: Base-Base interactions energy: -214.698 where: short stacking energy: -117.424 Base-Backbone interact. energy: 0.395 local terms energy: -186.175026 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -224.850955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.850955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.850955 (E_RNA) where: Base-Base interactions energy: -105.302 where: short stacking energy: -63.560 Base-Backbone interact. energy: -1.174 local terms energy: -118.375223 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: 4.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -206.771140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.771140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.771140 (E_RNA) where: Base-Base interactions energy: -70.731 where: short stacking energy: -54.232 Base-Backbone interact. energy: -2.224 local terms energy: -133.815939 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -209.151704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.151704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.151704 (E_RNA) where: Base-Base interactions energy: -84.007 where: short stacking energy: -56.370 Base-Backbone interact. energy: -0.817 local terms energy: -124.327697 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: 1.359 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: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -746.917607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.917607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.917607 (E_RNA) where: Base-Base interactions energy: -492.172 where: short stacking energy: -209.460 Base-Backbone interact. energy: -0.406 local terms energy: -254.340362 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -40.505 tors. eta vs tors. theta energy: -68.077 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: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -732.485210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.485210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.485210 (E_RNA) where: Base-Base interactions energy: -494.292 where: short stacking energy: -227.953 Base-Backbone interact. energy: -0.065 local terms energy: -238.128611 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -70.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -700.786735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.786735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.786735 (E_RNA) where: Base-Base interactions energy: -471.339 where: short stacking energy: -196.127 Base-Backbone interact. energy: -1.563 local terms energy: -227.884871 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -57.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -614.243182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.243182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.243182 (E_RNA) where: Base-Base interactions energy: -385.393 where: short stacking energy: -185.621 Base-Backbone interact. energy: -1.022 local terms energy: -227.828443 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -53.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -607.547178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.547178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.547178 (E_RNA) where: Base-Base interactions energy: -388.964 where: short stacking energy: -172.053 Base-Backbone interact. energy: -4.590 local terms energy: -213.993485 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -53.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -454.772187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.772187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.772187 (E_RNA) where: Base-Base interactions energy: -274.732 where: short stacking energy: -143.347 Base-Backbone interact. energy: 0.139 local terms energy: -180.179376 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -31.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -235.641452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.641452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.641452 (E_RNA) where: Base-Base interactions energy: -91.266 where: short stacking energy: -86.189 Base-Backbone interact. energy: -1.568 local terms energy: -142.807170 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -6.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -360.338259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.338259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.338259 (E_RNA) where: Base-Base interactions energy: -201.424 where: short stacking energy: -102.140 Base-Backbone interact. energy: -1.186 local terms energy: -157.729059 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -17.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -241.174125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.174125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.174125 (E_RNA) where: Base-Base interactions energy: -104.579 where: short stacking energy: -76.652 Base-Backbone interact. energy: -0.205 local terms energy: -136.389673 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -5.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -197.130689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.130689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.130689 (E_RNA) where: Base-Base interactions energy: -57.388 where: short stacking energy: -46.242 Base-Backbone interact. energy: -1.511 local terms energy: -138.232084 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: 3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -754.316799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.316799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.316799 (E_RNA) where: Base-Base interactions energy: -520.198 where: short stacking energy: -218.065 Base-Backbone interact. energy: -0.037 local terms energy: -234.081930 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -65.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -720.725280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.725280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.725280 (E_RNA) where: Base-Base interactions energy: -487.682 where: short stacking energy: -201.730 Base-Backbone interact. energy: 0.006 local terms energy: -233.048758 where: bonds (distance) C4'-P energy: -51.796 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -61.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -719.036326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.036326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.036326 (E_RNA) where: Base-Base interactions energy: -480.143 where: short stacking energy: -215.491 Base-Backbone interact. energy: -0.623 local terms energy: -238.270687 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -70.338 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: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -626.390103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.390103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.390103 (E_RNA) where: Base-Base interactions energy: -408.147 where: short stacking energy: -193.363 Base-Backbone interact. energy: -0.913 local terms energy: -217.329674 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -59.240 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: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -600.429038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.429038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.429038 (E_RNA) where: Base-Base interactions energy: -388.245 where: short stacking energy: -172.865 Base-Backbone interact. energy: -2.311 local terms energy: -209.872865 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -450.058219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.058219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.058219 (E_RNA) where: Base-Base interactions energy: -258.221 where: short stacking energy: -124.245 Base-Backbone interact. energy: -0.579 local terms energy: -191.258573 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -22.318 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: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -269.763169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.763169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.763169 (E_RNA) where: Base-Base interactions energy: -122.932 where: short stacking energy: -90.035 Base-Backbone interact. energy: 1.336 local terms energy: -148.167006 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -2.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -392.185925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.185925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.185925 (E_RNA) where: Base-Base interactions energy: -225.797 where: short stacking energy: -106.275 Base-Backbone interact. energy: -0.310 local terms energy: -166.078766 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -225.466935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.466935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.466935 (E_RNA) where: Base-Base interactions energy: -84.967 where: short stacking energy: -75.067 Base-Backbone interact. energy: -1.512 local terms energy: -138.988247 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -4.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -196.091979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.091979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.091979 (E_RNA) where: Base-Base interactions energy: -67.603 where: short stacking energy: -51.439 Base-Backbone interact. energy: -0.813 local terms energy: -127.675831 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: 7.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -766.655586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.655586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.655586 (E_RNA) where: Base-Base interactions energy: -525.889 where: short stacking energy: -222.343 Base-Backbone interact. energy: -0.108 local terms energy: -240.659111 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -63.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -710.859183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.859183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.859183 (E_RNA) where: Base-Base interactions energy: -497.415 where: short stacking energy: -207.241 Base-Backbone interact. energy: -0.702 local terms energy: -212.742183 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -53.714 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: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -707.784407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.784407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.784407 (E_RNA) where: Base-Base interactions energy: -467.140 where: short stacking energy: -210.357 Base-Backbone interact. energy: -1.225 local terms energy: -239.419648 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -29.863 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: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -606.360827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.360827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.360827 (E_RNA) where: Base-Base interactions energy: -385.702 where: short stacking energy: -189.147 Base-Backbone interact. energy: -0.824 local terms energy: -219.834373 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -58.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -578.233652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.233652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.233652 (E_RNA) where: Base-Base interactions energy: -373.668 where: short stacking energy: -178.875 Base-Backbone interact. energy: -2.198 local terms energy: -202.367679 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -465.449327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.449327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.449327 (E_RNA) where: Base-Base interactions energy: -282.881 where: short stacking energy: -147.746 Base-Backbone interact. energy: -0.120 local terms energy: -182.448106 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -35.317 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: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -398.581581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.581581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.581581 (E_RNA) where: Base-Base interactions energy: -221.428 where: short stacking energy: -123.463 Base-Backbone interact. energy: -1.419 local terms energy: -175.734805 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -242.807948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.807948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.807948 (E_RNA) where: Base-Base interactions energy: -109.049 where: short stacking energy: -60.487 Base-Backbone interact. energy: 0.468 local terms energy: -134.226620 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -14.796 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: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -256.477786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.477786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.477786 (E_RNA) where: Base-Base interactions energy: -114.724 where: short stacking energy: -66.396 Base-Backbone interact. energy: -0.896 local terms energy: -140.857862 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: 0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -197.756241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.756241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.756241 (E_RNA) where: Base-Base interactions energy: -85.541 where: short stacking energy: -66.999 Base-Backbone interact. energy: -1.528 local terms energy: -110.687002 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -8.227 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: 209 Temperature: 0.900000 Total energy: -751.224845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.224845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.224845 (E_RNA) where: Base-Base interactions energy: -499.972 where: short stacking energy: -202.417 Base-Backbone interact. energy: -0.571 local terms energy: -250.681474 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -44.851 tors. eta vs tors. theta energy: -63.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -727.193831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.193831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.193831 (E_RNA) where: Base-Base interactions energy: -478.752 where: short stacking energy: -226.027 Base-Backbone interact. energy: -2.516 local terms energy: -245.926146 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -69.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -740.149142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.149142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.149142 (E_RNA) where: Base-Base interactions energy: -502.609 where: short stacking energy: -210.891 Base-Backbone interact. energy: -2.425 local terms energy: -235.115194 where: bonds (distance) C4'-P energy: -48.914 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -69.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -608.592546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.592546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.592546 (E_RNA) where: Base-Base interactions energy: -400.151 where: short stacking energy: -185.452 Base-Backbone interact. energy: -1.535 local terms energy: -206.906779 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -614.525123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.525123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.525123 (E_RNA) where: Base-Base interactions energy: -399.449 where: short stacking energy: -177.416 Base-Backbone interact. energy: -1.037 local terms energy: -214.038974 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -459.763187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.763187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.763187 (E_RNA) where: Base-Base interactions energy: -287.715 where: short stacking energy: -127.817 Base-Backbone interact. energy: 0.837 local terms energy: -172.884936 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -24.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -353.664363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.664363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.664363 (E_RNA) where: Base-Base interactions energy: -201.407 where: short stacking energy: -104.859 Base-Backbone interact. energy: -1.791 local terms energy: -150.466216 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -13.065 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: 209 Temperature: 1.250000 Total energy: -278.800546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.800546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.800546 (E_RNA) where: Base-Base interactions energy: -140.276 where: short stacking energy: -71.005 Base-Backbone interact. energy: 1.540 local terms energy: -140.064712 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: 0.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -207.687075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.687075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.687075 (E_RNA) where: Base-Base interactions energy: -91.139 where: short stacking energy: -63.713 Base-Backbone interact. energy: 2.515 local terms energy: -119.062531 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: 5.951 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: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -199.298178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.298178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.298178 (E_RNA) where: Base-Base interactions energy: -70.901 where: short stacking energy: -58.646 Base-Backbone interact. energy: -1.991 local terms energy: -126.406473 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: 7.501 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: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -753.699006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.699006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.699006 (E_RNA) where: Base-Base interactions energy: -517.847 where: short stacking energy: -218.144 Base-Backbone interact. energy: -0.090 local terms energy: -235.761537 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -63.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -752.356622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.356622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.356622 (E_RNA) where: Base-Base interactions energy: -507.374 where: short stacking energy: -233.503 Base-Backbone interact. energy: 0.959 local terms energy: -245.942064 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -79.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -721.040688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.040688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.040688 (E_RNA) where: Base-Base interactions energy: -491.373 where: short stacking energy: -208.476 Base-Backbone interact. energy: -0.458 local terms energy: -229.208896 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -67.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -615.964784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.964784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.964784 (E_RNA) where: Base-Base interactions energy: -400.537 where: short stacking energy: -201.351 Base-Backbone interact. energy: -0.888 local terms energy: -214.539505 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -57.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -599.956312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.956312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.956312 (E_RNA) where: Base-Base interactions energy: -399.730 where: short stacking energy: -175.500 Base-Backbone interact. energy: 2.046 local terms energy: -202.272719 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -461.658669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.658669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.658669 (E_RNA) where: Base-Base interactions energy: -287.161 where: short stacking energy: -128.881 Base-Backbone interact. energy: -1.190 local terms energy: -173.307811 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -28.719 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: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -370.342094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.342094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.342094 (E_RNA) where: Base-Base interactions energy: -200.954 where: short stacking energy: -117.243 Base-Backbone interact. energy: -0.898 local terms energy: -168.490099 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -274.073105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.073105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.073105 (E_RNA) where: Base-Base interactions energy: -132.943 where: short stacking energy: -98.885 Base-Backbone interact. energy: 0.786 local terms energy: -141.915239 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -14.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -209.898483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.898483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.898483 (E_RNA) where: Base-Base interactions energy: -72.909 where: short stacking energy: -63.936 Base-Backbone interact. energy: 0.309 local terms energy: -137.298271 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -192.839257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.839257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.839257 (E_RNA) where: Base-Base interactions energy: -81.120 where: short stacking energy: -55.436 Base-Backbone interact. energy: -0.923 local terms energy: -110.796758 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -19.060 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: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -768.697760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.697760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.697760 (E_RNA) where: Base-Base interactions energy: -528.677 where: short stacking energy: -218.913 Base-Backbone interact. energy: -1.254 local terms energy: -238.766772 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -62.897 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: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -725.716018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.716018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.716018 (E_RNA) where: Base-Base interactions energy: -485.126 where: short stacking energy: -215.355 Base-Backbone interact. energy: -0.143 local terms energy: -240.447405 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -64.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -716.165585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.165585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.165585 (E_RNA) where: Base-Base interactions energy: -501.490 where: short stacking energy: -221.037 Base-Backbone interact. energy: 1.247 local terms energy: -215.922839 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -61.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -641.341319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.341319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.341319 (E_RNA) where: Base-Base interactions energy: -428.995 where: short stacking energy: -184.798 Base-Backbone interact. energy: -0.980 local terms energy: -211.366317 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -585.839308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.839308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.839308 (E_RNA) where: Base-Base interactions energy: -374.103 where: short stacking energy: -173.516 Base-Backbone interact. energy: -0.636 local terms energy: -211.099985 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -420.169707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.169707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.169707 (E_RNA) where: Base-Base interactions energy: -250.877 where: short stacking energy: -130.996 Base-Backbone interact. energy: -1.707 local terms energy: -167.585286 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -28.130 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: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -445.321278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.321278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.321278 (E_RNA) where: Base-Base interactions energy: -271.823 where: short stacking energy: -128.454 Base-Backbone interact. energy: 1.478 local terms energy: -174.976442 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -29.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -311.068575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.068575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.068575 (E_RNA) where: Base-Base interactions energy: -189.827 where: short stacking energy: -79.019 Base-Backbone interact. energy: 2.518 local terms energy: -123.759437 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -0.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -223.412989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.412989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.412989 (E_RNA) where: Base-Base interactions energy: -88.977 where: short stacking energy: -60.456 Base-Backbone interact. energy: -0.538 local terms energy: -133.898273 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -23.194 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: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -195.118295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.118295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.118295 (E_RNA) where: Base-Base interactions energy: -75.486 where: short stacking energy: -64.419 Base-Backbone interact. energy: -0.317 local terms energy: -119.314805 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -1.490 tors. eta vs tors. theta energy: 3.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -755.495127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.495127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.495127 (E_RNA) where: Base-Base interactions energy: -525.266 where: short stacking energy: -218.151 Base-Backbone interact. energy: -0.333 local terms energy: -229.896484 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -64.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -748.058667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.058667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.058667 (E_RNA) where: Base-Base interactions energy: -499.510 where: short stacking energy: -213.389 Base-Backbone interact. energy: 0.525 local terms energy: -249.073339 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -68.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -697.624004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.624004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.624004 (E_RNA) where: Base-Base interactions energy: -481.033 where: short stacking energy: -201.057 Base-Backbone interact. energy: -1.818 local terms energy: -214.773065 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -58.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -644.156815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.156815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.156815 (E_RNA) where: Base-Base interactions energy: -413.155 where: short stacking energy: -191.060 Base-Backbone interact. energy: -2.629 local terms energy: -228.373413 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -34.871 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: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -604.660566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.660566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.660566 (E_RNA) where: Base-Base interactions energy: -386.255 where: short stacking energy: -187.778 Base-Backbone interact. energy: 0.560 local terms energy: -218.965270 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -52.847 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: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -425.706299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.706299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.706299 (E_RNA) where: Base-Base interactions energy: -235.881 where: short stacking energy: -123.780 Base-Backbone interact. energy: -0.500 local terms energy: -189.325144 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -30.440 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: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -439.277301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.277301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.277301 (E_RNA) where: Base-Base interactions energy: -252.505 where: short stacking energy: -145.555 Base-Backbone interact. energy: 0.012 local terms energy: -186.784125 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -357.041110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.041110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.041110 (E_RNA) where: Base-Base interactions energy: -202.292 where: short stacking energy: -130.932 Base-Backbone interact. energy: 1.810 local terms energy: -156.558741 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -24.522 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: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -194.909405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.909405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.909405 (E_RNA) where: Base-Base interactions energy: -68.172 where: short stacking energy: -62.163 Base-Backbone interact. energy: -1.079 local terms energy: -125.658283 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: 1.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -191.133454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.133454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.133454 (E_RNA) where: Base-Base interactions energy: -69.828 where: short stacking energy: -62.327 Base-Backbone interact. energy: 2.783 local terms energy: -124.088146 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: 4.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -756.528477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.528477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.528477 (E_RNA) where: Base-Base interactions energy: -512.358 where: short stacking energy: -217.538 Base-Backbone interact. energy: -0.860 local terms energy: -243.310038 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -53.962 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -67.622 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: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -751.907717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.907717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.907717 (E_RNA) where: Base-Base interactions energy: -502.239 where: short stacking energy: -213.241 Base-Backbone interact. energy: -0.355 local terms energy: -249.313473 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -71.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -716.361714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.361714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.361714 (E_RNA) where: Base-Base interactions energy: -485.260 where: short stacking energy: -212.132 Base-Backbone interact. energy: -1.471 local terms energy: -229.630561 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -47.928 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -66.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -649.252387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.252387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.252387 (E_RNA) where: Base-Base interactions energy: -427.226 where: short stacking energy: -192.382 Base-Backbone interact. energy: -1.749 local terms energy: -220.277216 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -27.587 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: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -591.717312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.717312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.717312 (E_RNA) where: Base-Base interactions energy: -377.880 where: short stacking energy: -188.043 Base-Backbone interact. energy: 1.633 local terms energy: -215.470054 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -460.899956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.899956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.899956 (E_RNA) where: Base-Base interactions energy: -255.600 where: short stacking energy: -118.625 Base-Backbone interact. energy: -2.375 local terms energy: -202.925225 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -28.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -381.468335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.468335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.468335 (E_RNA) where: Base-Base interactions energy: -219.049 where: short stacking energy: -116.147 Base-Backbone interact. energy: 1.449 local terms energy: -163.868832 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -20.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -312.304049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.304049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.304049 (E_RNA) where: Base-Base interactions energy: -173.599 where: short stacking energy: -82.531 Base-Backbone interact. energy: -1.386 local terms energy: -137.319343 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: 0.466 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: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -204.175188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.175188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.175188 (E_RNA) where: Base-Base interactions energy: -78.030 where: short stacking energy: -53.666 Base-Backbone interact. energy: -1.114 local terms energy: -125.031738 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: 4.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -209.644870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.644870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.644870 (E_RNA) where: Base-Base interactions energy: -90.887 where: short stacking energy: -73.370 Base-Backbone interact. energy: -0.894 local terms energy: -117.864276 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: 1.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -767.095739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.095739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.095739 (E_RNA) where: Base-Base interactions energy: -525.591 where: short stacking energy: -217.358 Base-Backbone interact. energy: -2.486 local terms energy: -239.018442 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -70.499 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: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -743.510789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.510789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.510789 (E_RNA) where: Base-Base interactions energy: -513.121 where: short stacking energy: -210.984 Base-Backbone interact. energy: -0.099 local terms energy: -230.290646 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -63.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -718.384962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.384962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.384962 (E_RNA) where: Base-Base interactions energy: -498.884 where: short stacking energy: -206.431 Base-Backbone interact. energy: -0.303 local terms energy: -219.197491 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -58.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -630.420520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.420520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.420520 (E_RNA) where: Base-Base interactions energy: -420.319 where: short stacking energy: -195.719 Base-Backbone interact. energy: -0.905 local terms energy: -209.196449 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -577.193695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.193695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.193695 (E_RNA) where: Base-Base interactions energy: -385.530 where: short stacking energy: -171.898 Base-Backbone interact. energy: -0.431 local terms energy: -191.233136 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -462.420369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.420369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.420369 (E_RNA) where: Base-Base interactions energy: -285.648 where: short stacking energy: -136.437 Base-Backbone interact. energy: -2.392 local terms energy: -174.381266 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -311.374705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.374705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.374705 (E_RNA) where: Base-Base interactions energy: -161.223 where: short stacking energy: -104.866 Base-Backbone interact. energy: 0.785 local terms energy: -150.936587 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -13.803 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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -295.945989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.945989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.945989 (E_RNA) where: Base-Base interactions energy: -143.878 where: short stacking energy: -89.998 Base-Backbone interact. energy: 2.050 local terms energy: -154.118393 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -11.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -197.818915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.818915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.818915 (E_RNA) where: Base-Base interactions energy: -71.249 where: short stacking energy: -63.368 Base-Backbone interact. energy: -1.162 local terms energy: -125.408575 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -5.744 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: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -202.389219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.389219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.389219 (E_RNA) where: Base-Base interactions energy: -82.338 where: short stacking energy: -56.415 Base-Backbone interact. energy: 3.662 local terms energy: -123.713272 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: 9.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -767.564041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.564041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.564041 (E_RNA) where: Base-Base interactions energy: -514.452 where: short stacking energy: -225.738 Base-Backbone interact. energy: -1.059 local terms energy: -252.053653 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -36.453 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: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -734.915444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.915444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.915444 (E_RNA) where: Base-Base interactions energy: -501.405 where: short stacking energy: -205.663 Base-Backbone interact. energy: -1.161 local terms energy: -232.349443 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -60.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -687.609782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.609782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.609782 (E_RNA) where: Base-Base interactions energy: -471.184 where: short stacking energy: -204.298 Base-Backbone interact. energy: -1.779 local terms energy: -214.646143 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -55.102 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: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -613.338618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.338618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.338618 (E_RNA) where: Base-Base interactions energy: -393.218 where: short stacking energy: -185.794 Base-Backbone interact. energy: 0.628 local terms energy: -220.749223 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -51.486 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: 215 Temperature: 1.100000 Total energy: -643.375211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.375211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.375211 (E_RNA) where: Base-Base interactions energy: -438.995 where: short stacking energy: -194.882 Base-Backbone interact. energy: -0.793 local terms energy: -203.586885 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -62.412 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: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -475.317671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.317671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.317671 (E_RNA) where: Base-Base interactions energy: -291.418 where: short stacking energy: -146.301 Base-Backbone interact. energy: -0.042 local terms energy: -183.857341 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -39.367 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: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -327.747857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.747857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.747857 (E_RNA) where: Base-Base interactions energy: -171.832 where: short stacking energy: -92.651 Base-Backbone interact. energy: -0.390 local terms energy: -155.525955 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -294.693695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.693695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.693695 (E_RNA) where: Base-Base interactions energy: -140.023 where: short stacking energy: -84.199 Base-Backbone interact. energy: 2.100 local terms energy: -156.771062 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -8.455 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: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -201.529553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.529553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.529553 (E_RNA) where: Base-Base interactions energy: -74.732 where: short stacking energy: -74.109 Base-Backbone interact. energy: -1.185 local terms energy: -125.612842 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -20.431 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: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -196.936901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.936901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.936901 (E_RNA) where: Base-Base interactions energy: -91.104 where: short stacking energy: -62.483 Base-Backbone interact. energy: -0.823 local terms energy: -105.009153 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: 13.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -773.524005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.524005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.524005 (E_RNA) where: Base-Base interactions energy: -525.897 where: short stacking energy: -236.904 Base-Backbone interact. energy: -0.569 local terms energy: -247.057543 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -73.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -739.474806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.474806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.474806 (E_RNA) where: Base-Base interactions energy: -501.421 where: short stacking energy: -212.322 Base-Backbone interact. energy: -0.230 local terms energy: -237.824658 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -61.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -679.196533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.196533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.196533 (E_RNA) where: Base-Base interactions energy: -467.796 where: short stacking energy: -192.486 Base-Backbone interact. energy: -0.608 local terms energy: -210.791684 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -56.477 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: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -612.573990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.573990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.573990 (E_RNA) where: Base-Base interactions energy: -387.319 where: short stacking energy: -189.141 Base-Backbone interact. energy: -2.457 local terms energy: -222.797971 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -45.471 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: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -609.053947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.053947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.053947 (E_RNA) where: Base-Base interactions energy: -402.424 where: short stacking energy: -191.277 Base-Backbone interact. energy: -0.511 local terms energy: -206.119462 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -55.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -487.194959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.194959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.194959 (E_RNA) where: Base-Base interactions energy: -295.491 where: short stacking energy: -134.854 Base-Backbone interact. energy: -2.212 local terms energy: -189.492198 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -376.801569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.801569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.801569 (E_RNA) where: Base-Base interactions energy: -223.791 where: short stacking energy: -113.781 Base-Backbone interact. energy: -0.957 local terms energy: -152.053873 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -22.111 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: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -309.227160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.227160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.227160 (E_RNA) where: Base-Base interactions energy: -153.142 where: short stacking energy: -85.831 Base-Backbone interact. energy: -0.610 local terms energy: -155.474469 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -12.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -210.231991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.231991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.231991 (E_RNA) where: Base-Base interactions energy: -80.129 where: short stacking energy: -71.786 Base-Backbone interact. energy: 0.968 local terms energy: -131.070587 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: 1.731 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: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -196.492617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.492617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.492617 (E_RNA) where: Base-Base interactions energy: -65.904 where: short stacking energy: -54.949 Base-Backbone interact. energy: 0.414 local terms energy: -131.003317 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: 0.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -790.751172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.751172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.751172 (E_RNA) where: Base-Base interactions energy: -542.360 where: short stacking energy: -247.871 Base-Backbone interact. energy: -3.110 local terms energy: -245.281158 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -75.839 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: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -741.516832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.516832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.516832 (E_RNA) where: Base-Base interactions energy: -508.260 where: short stacking energy: -219.645 Base-Backbone interact. energy: -0.706 local terms energy: -232.550518 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -68.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -686.252962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.252962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.252962 (E_RNA) where: Base-Base interactions energy: -446.296 where: short stacking energy: -204.122 Base-Backbone interact. energy: -0.033 local terms energy: -239.923581 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -62.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -643.056391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.056391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.056391 (E_RNA) where: Base-Base interactions energy: -425.771 where: short stacking energy: -193.278 Base-Backbone interact. energy: 0.782 local terms energy: -218.068028 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -55.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -597.381704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.381704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.381704 (E_RNA) where: Base-Base interactions energy: -386.686 where: short stacking energy: -192.824 Base-Backbone interact. energy: 0.483 local terms energy: -211.177838 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -59.594 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: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -449.433278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.433278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.433278 (E_RNA) where: Base-Base interactions energy: -284.817 where: short stacking energy: -123.587 Base-Backbone interact. energy: -1.068 local terms energy: -163.548072 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -346.154273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.154273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.154273 (E_RNA) where: Base-Base interactions energy: -191.050 where: short stacking energy: -102.393 Base-Backbone interact. energy: -0.856 local terms energy: -154.248036 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -13.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -317.059575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.059575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.059575 (E_RNA) where: Base-Base interactions energy: -151.481 where: short stacking energy: -100.785 Base-Backbone interact. energy: -1.561 local terms energy: -164.017501 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -215.041551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.041551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.041551 (E_RNA) where: Base-Base interactions energy: -82.973 where: short stacking energy: -71.207 Base-Backbone interact. energy: -1.508 local terms energy: -130.560773 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -3.451 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: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -197.896967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.896967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.896967 (E_RNA) where: Base-Base interactions energy: -74.947 where: short stacking energy: -64.366 Base-Backbone interact. energy: 1.852 local terms energy: -124.801062 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -11.525 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: 218 Temperature: 0.900000 Total energy: -741.361386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.361386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.361386 (E_RNA) where: Base-Base interactions energy: -503.041 where: short stacking energy: -204.604 Base-Backbone interact. energy: -0.329 local terms energy: -237.990503 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -63.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -758.365873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.365873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.365873 (E_RNA) where: Base-Base interactions energy: -508.717 where: short stacking energy: -228.147 Base-Backbone interact. energy: -1.178 local terms energy: -248.470541 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -71.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -690.141275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.141275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.141275 (E_RNA) where: Base-Base interactions energy: -472.982 where: short stacking energy: -207.761 Base-Backbone interact. energy: 1.201 local terms energy: -218.360469 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -52.771 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: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -645.661997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.661997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.661997 (E_RNA) where: Base-Base interactions energy: -439.111 where: short stacking energy: -195.118 Base-Backbone interact. energy: -0.851 local terms energy: -205.700084 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -53.527 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: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -596.019630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.019630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.019630 (E_RNA) where: Base-Base interactions energy: -395.445 where: short stacking energy: -179.907 Base-Backbone interact. energy: -1.445 local terms energy: -199.129310 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -432.690702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.690702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.690702 (E_RNA) where: Base-Base interactions energy: -256.764 where: short stacking energy: -136.891 Base-Backbone interact. energy: 2.226 local terms energy: -178.153308 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -391.815467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.815467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.815467 (E_RNA) where: Base-Base interactions energy: -221.754 where: short stacking energy: -117.553 Base-Backbone interact. energy: -1.403 local terms energy: -168.658117 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -325.908498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.908498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.908498 (E_RNA) where: Base-Base interactions energy: -180.546 where: short stacking energy: -106.944 Base-Backbone interact. energy: 0.616 local terms energy: -145.978499 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -8.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -219.239444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.239444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.239444 (E_RNA) where: Base-Base interactions energy: -78.606 where: short stacking energy: -72.550 Base-Backbone interact. energy: 3.708 local terms energy: -144.341072 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -4.854 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: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -194.324183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.324183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.324183 (E_RNA) where: Base-Base interactions energy: -72.306 where: short stacking energy: -70.812 Base-Backbone interact. energy: 0.016 local terms energy: -122.034590 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: 0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -744.927040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.927040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.927040 (E_RNA) where: Base-Base interactions energy: -495.762 where: short stacking energy: -222.494 Base-Backbone interact. energy: 0.077 local terms energy: -249.242079 where: bonds (distance) C4'-P energy: -51.535 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -70.919 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: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -752.336569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.336569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.336569 (E_RNA) where: Base-Base interactions energy: -504.165 where: short stacking energy: -206.536 Base-Backbone interact. energy: -0.920 local terms energy: -247.251450 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -72.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -705.393696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.393696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.393696 (E_RNA) where: Base-Base interactions energy: -481.582 where: short stacking energy: -193.373 Base-Backbone interact. energy: -1.362 local terms energy: -222.450623 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -57.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -609.570095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.570095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.570095 (E_RNA) where: Base-Base interactions energy: -398.027 where: short stacking energy: -192.267 Base-Backbone interact. energy: -0.550 local terms energy: -210.993426 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -56.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -622.041514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.041514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.041514 (E_RNA) where: Base-Base interactions energy: -408.355 where: short stacking energy: -196.300 Base-Backbone interact. energy: -0.447 local terms energy: -213.239466 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -39.687 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: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -466.005613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.005613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.005613 (E_RNA) where: Base-Base interactions energy: -275.618 where: short stacking energy: -128.773 Base-Backbone interact. energy: 3.474 local terms energy: -193.861527 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -359.631562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.631562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.631562 (E_RNA) where: Base-Base interactions energy: -184.969 where: short stacking energy: -108.184 Base-Backbone interact. energy: 0.523 local terms energy: -175.185574 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -20.105 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: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -273.612777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.612777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.612777 (E_RNA) where: Base-Base interactions energy: -120.551 where: short stacking energy: -76.338 Base-Backbone interact. energy: 0.456 local terms energy: -153.517033 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -9.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -207.735604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.735604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.735604 (E_RNA) where: Base-Base interactions energy: -69.786 where: short stacking energy: -61.161 Base-Backbone interact. energy: -0.749 local terms energy: -137.200951 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -4.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -207.618667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.618667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.618667 (E_RNA) where: Base-Base interactions energy: -69.415 where: short stacking energy: -67.330 Base-Backbone interact. energy: 0.468 local terms energy: -138.672416 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -774.396402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.396402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.396402 (E_RNA) where: Base-Base interactions energy: -520.140 where: short stacking energy: -222.035 Base-Backbone interact. energy: -1.983 local terms energy: -252.274045 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -74.287 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: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -717.370011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.370011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.370011 (E_RNA) where: Base-Base interactions energy: -490.166 where: short stacking energy: -211.334 Base-Backbone interact. energy: -0.554 local terms energy: -226.649756 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -42.136 tors. eta vs tors. theta energy: -62.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -700.402364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.402364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.402364 (E_RNA) where: Base-Base interactions energy: -477.183 where: short stacking energy: -195.052 Base-Backbone interact. energy: 0.012 local terms energy: -223.230669 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -53.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -612.398962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.398962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.398962 (E_RNA) where: Base-Base interactions energy: -398.566 where: short stacking energy: -182.803 Base-Backbone interact. energy: -0.584 local terms energy: -213.248562 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -54.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -564.586827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.586827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.586827 (E_RNA) where: Base-Base interactions energy: -373.607 where: short stacking energy: -174.920 Base-Backbone interact. energy: -0.822 local terms energy: -190.158003 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -457.542154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.542154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.542154 (E_RNA) where: Base-Base interactions energy: -271.902 where: short stacking energy: -139.276 Base-Backbone interact. energy: -1.163 local terms energy: -184.477216 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -36.275 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: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -396.990979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.990979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.990979 (E_RNA) where: Base-Base interactions energy: -221.272 where: short stacking energy: -121.957 Base-Backbone interact. energy: 0.089 local terms energy: -175.807840 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -244.891781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.891781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.891781 (E_RNA) where: Base-Base interactions energy: -113.005 where: short stacking energy: -61.095 Base-Backbone interact. energy: 0.203 local terms energy: -132.090694 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: 4.981 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: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -213.505687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.505687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.505687 (E_RNA) where: Base-Base interactions energy: -92.016 where: short stacking energy: -69.163 Base-Backbone interact. energy: 5.445 local terms energy: -126.934361 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: 1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -201.646838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.646838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.646838 (E_RNA) where: Base-Base interactions energy: -72.169 where: short stacking energy: -67.749 Base-Backbone interact. energy: 0.995 local terms energy: -130.472656 where: bonds (distance) C4'-P energy: -50.889 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: 9.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -776.399325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.399325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.399325 (E_RNA) where: Base-Base interactions energy: -536.494 where: short stacking energy: -232.031 Base-Backbone interact. energy: -0.800 local terms energy: -239.104794 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -71.613 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: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -726.792504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.792504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.792504 (E_RNA) where: Base-Base interactions energy: -484.130 where: short stacking energy: -197.581 Base-Backbone interact. energy: -1.033 local terms energy: -241.630198 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -54.203 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -64.609 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: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -684.928782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.928782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.928782 (E_RNA) where: Base-Base interactions energy: -474.192 where: short stacking energy: -202.468 Base-Backbone interact. energy: -1.025 local terms energy: -209.712091 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -55.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -610.148068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.148068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.148068 (E_RNA) where: Base-Base interactions energy: -388.590 where: short stacking energy: -176.512 Base-Backbone interact. energy: -0.182 local terms energy: -221.375965 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -572.911266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.911266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.911266 (E_RNA) where: Base-Base interactions energy: -370.460 where: short stacking energy: -190.884 Base-Backbone interact. energy: -0.302 local terms energy: -202.148609 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -447.344575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.344575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.344575 (E_RNA) where: Base-Base interactions energy: -276.191 where: short stacking energy: -148.669 Base-Backbone interact. energy: 0.111 local terms energy: -171.264395 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -30.109 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: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -399.387392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.387392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.387392 (E_RNA) where: Base-Base interactions energy: -231.626 where: short stacking energy: -125.754 Base-Backbone interact. energy: -0.647 local terms energy: -167.113557 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -25.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -224.424384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.424384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.424384 (E_RNA) where: Base-Base interactions energy: -93.962 where: short stacking energy: -68.387 Base-Backbone interact. energy: -1.000 local terms energy: -129.462625 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -6.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -216.730482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.730482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.730482 (E_RNA) where: Base-Base interactions energy: -72.345 where: short stacking energy: -61.814 Base-Backbone interact. energy: -0.500 local terms energy: -143.884979 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -3.278 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: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -192.005504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.005504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.005504 (E_RNA) where: Base-Base interactions energy: -54.935 where: short stacking energy: -45.936 Base-Backbone interact. energy: 3.201 local terms energy: -140.271498 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: 0.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -770.872030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.872030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.872030 (E_RNA) where: Base-Base interactions energy: -506.124 where: short stacking energy: -233.171 Base-Backbone interact. energy: -4.322 local terms energy: -260.425456 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -38.737 tors. eta vs tors. theta energy: -72.941 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: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -735.077049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.077049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.077049 (E_RNA) where: Base-Base interactions energy: -494.437 where: short stacking energy: -206.007 Base-Backbone interact. energy: -1.464 local terms energy: -239.175839 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -41.396 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: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -688.051058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.051058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.051058 (E_RNA) where: Base-Base interactions energy: -458.947 where: short stacking energy: -204.246 Base-Backbone interact. energy: 1.193 local terms energy: -230.297783 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -62.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -610.815762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.815762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.815762 (E_RNA) where: Base-Base interactions energy: -393.319 where: short stacking energy: -174.423 Base-Backbone interact. energy: -1.726 local terms energy: -215.770594 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -49.145 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: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -579.748678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.748678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.748678 (E_RNA) where: Base-Base interactions energy: -374.298 where: short stacking energy: -195.918 Base-Backbone interact. energy: -2.178 local terms energy: -203.272950 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -45.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -426.310661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.310661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.310661 (E_RNA) where: Base-Base interactions energy: -252.165 where: short stacking energy: -136.622 Base-Backbone interact. energy: -0.592 local terms energy: -173.554387 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -25.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -393.739276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.739276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.739276 (E_RNA) where: Base-Base interactions energy: -212.976 where: short stacking energy: -132.206 Base-Backbone interact. energy: 1.465 local terms energy: -182.228497 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -34.021 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: 222 Temperature: 1.250000 Total energy: -235.920570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.920570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.920570 (E_RNA) where: Base-Base interactions energy: -116.743 where: short stacking energy: -61.924 Base-Backbone interact. energy: 0.680 local terms energy: -119.857977 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: 6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -213.714439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.714439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.714439 (E_RNA) where: Base-Base interactions energy: -66.026 where: short stacking energy: -51.804 Base-Backbone interact. energy: 1.916 local terms energy: -149.604716 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -2.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -207.712305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.712305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.712305 (E_RNA) where: Base-Base interactions energy: -72.548 where: short stacking energy: -61.238 Base-Backbone interact. energy: -0.765 local terms energy: -134.398523 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -2.433 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: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -769.748350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.748350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.748350 (E_RNA) where: Base-Base interactions energy: -525.639 where: short stacking energy: -233.216 Base-Backbone interact. energy: -1.254 local terms energy: -242.854684 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -72.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -725.672278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.672278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.672278 (E_RNA) where: Base-Base interactions energy: -481.988 where: short stacking energy: -215.288 Base-Backbone interact. energy: -0.486 local terms energy: -243.197629 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -64.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -689.866148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.866148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.866148 (E_RNA) where: Base-Base interactions energy: -482.150 where: short stacking energy: -187.519 Base-Backbone interact. energy: -1.849 local terms energy: -205.867214 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -58.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -592.585122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.585122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.585122 (E_RNA) where: Base-Base interactions energy: -376.119 where: short stacking energy: -196.333 Base-Backbone interact. energy: 1.494 local terms energy: -217.960340 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -58.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -563.751672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.751672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.751672 (E_RNA) where: Base-Base interactions energy: -368.903 where: short stacking energy: -164.363 Base-Backbone interact. energy: -1.030 local terms energy: -193.818682 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -41.864 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: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -441.297314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.297314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.297314 (E_RNA) where: Base-Base interactions energy: -272.376 where: short stacking energy: -144.502 Base-Backbone interact. energy: -1.155 local terms energy: -167.765950 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -397.541592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.541592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.541592 (E_RNA) where: Base-Base interactions energy: -233.655 where: short stacking energy: -125.652 Base-Backbone interact. energy: -0.198 local terms energy: -163.688660 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -23.735 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: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -255.299677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.299677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.299677 (E_RNA) where: Base-Base interactions energy: -117.999 where: short stacking energy: -93.267 Base-Backbone interact. energy: 2.709 local terms energy: -140.009082 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -18.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -212.061120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.061120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.061120 (E_RNA) where: Base-Base interactions energy: -85.767 where: short stacking energy: -53.171 Base-Backbone interact. energy: -1.902 local terms energy: -124.392798 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -15.854 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: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -187.901669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.901669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.901669 (E_RNA) where: Base-Base interactions energy: -63.785 where: short stacking energy: -54.005 Base-Backbone interact. energy: 0.700 local terms energy: -124.815810 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: 7.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -769.401649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.401649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.401649 (E_RNA) where: Base-Base interactions energy: -520.165 where: short stacking energy: -230.265 Base-Backbone interact. energy: -0.579 local terms energy: -248.658079 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -51.967 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -38.271 tors. eta vs tors. theta energy: -73.114 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: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -722.140523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.140523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.140523 (E_RNA) where: Base-Base interactions energy: -489.091 where: short stacking energy: -207.774 Base-Backbone interact. energy: -1.050 local terms energy: -231.999063 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -62.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -691.242605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.242605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.242605 (E_RNA) where: Base-Base interactions energy: -489.215 where: short stacking energy: -203.641 Base-Backbone interact. energy: 0.414 local terms energy: -202.441985 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -56.266 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: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -607.029161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.029161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.029161 (E_RNA) where: Base-Base interactions energy: -384.125 where: short stacking energy: -186.628 Base-Backbone interact. energy: -1.357 local terms energy: -221.547453 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -34.282 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: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -580.441216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.441216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.441216 (E_RNA) where: Base-Base interactions energy: -377.945 where: short stacking energy: -189.277 Base-Backbone interact. energy: -1.047 local terms energy: -201.449964 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -53.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -451.148226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.148226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.148226 (E_RNA) where: Base-Base interactions energy: -268.895 where: short stacking energy: -140.634 Base-Backbone interact. energy: 0.187 local terms energy: -182.440343 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -24.586 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: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -384.057939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.057939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.057939 (E_RNA) where: Base-Base interactions energy: -232.343 where: short stacking energy: -137.115 Base-Backbone interact. energy: -0.975 local terms energy: -150.740093 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -260.901824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.901824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.901824 (E_RNA) where: Base-Base interactions energy: -123.618 where: short stacking energy: -67.737 Base-Backbone interact. energy: 0.264 local terms energy: -137.547867 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: 0.637 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: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -222.424739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.424739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.424739 (E_RNA) where: Base-Base interactions energy: -98.197 where: short stacking energy: -63.891 Base-Backbone interact. energy: 0.718 local terms energy: -124.945450 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -2.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -198.312833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.312833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.312833 (E_RNA) where: Base-Base interactions energy: -84.053 where: short stacking energy: -62.400 Base-Backbone interact. energy: 1.126 local terms energy: -115.385821 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: 6.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -781.130340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.130340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.130340 (E_RNA) where: Base-Base interactions energy: -530.743 where: short stacking energy: -237.031 Base-Backbone interact. energy: -1.393 local terms energy: -248.994558 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -53.013 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -73.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -725.192268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.192268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.192268 (E_RNA) where: Base-Base interactions energy: -492.282 where: short stacking energy: -200.621 Base-Backbone interact. energy: 0.683 local terms energy: -233.592926 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -66.379 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: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -694.540209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.540209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.540209 (E_RNA) where: Base-Base interactions energy: -470.557 where: short stacking energy: -196.700 Base-Backbone interact. energy: -0.335 local terms energy: -223.648647 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -55.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -609.962201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.962201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.962201 (E_RNA) where: Base-Base interactions energy: -394.839 where: short stacking energy: -199.823 Base-Backbone interact. energy: -1.251 local terms energy: -213.872162 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -50.450 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: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -554.009233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.009233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.009233 (E_RNA) where: Base-Base interactions energy: -360.712 where: short stacking energy: -154.647 Base-Backbone interact. energy: -1.398 local terms energy: -191.899487 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -426.481630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.481630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.481630 (E_RNA) where: Base-Base interactions energy: -239.520 where: short stacking energy: -147.357 Base-Backbone interact. energy: -0.626 local terms energy: -186.336506 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -428.651048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.651048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.651048 (E_RNA) where: Base-Base interactions energy: -251.514 where: short stacking energy: -103.828 Base-Backbone interact. energy: -2.287 local terms energy: -174.850507 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -28.870 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: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -221.754714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.754714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.754714 (E_RNA) where: Base-Base interactions energy: -83.535 where: short stacking energy: -70.925 Base-Backbone interact. energy: -1.285 local terms energy: -136.934903 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -21.117 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: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -218.674065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.674065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.674065 (E_RNA) where: Base-Base interactions energy: -84.139 where: short stacking energy: -72.098 Base-Backbone interact. energy: -0.065 local terms energy: -134.469692 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -2.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -191.007368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.007368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.007368 (E_RNA) where: Base-Base interactions energy: -56.278 where: short stacking energy: -45.110 Base-Backbone interact. energy: 2.861 local terms energy: -137.590013 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: 8.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -778.764556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.764556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.764556 (E_RNA) where: Base-Base interactions energy: -538.512 where: short stacking energy: -231.305 Base-Backbone interact. energy: -0.136 local terms energy: -240.116442 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -69.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -717.087461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.087461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.087461 (E_RNA) where: Base-Base interactions energy: -490.630 where: short stacking energy: -215.332 Base-Backbone interact. energy: -0.138 local terms energy: -226.318816 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -61.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -701.725972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.725972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.725972 (E_RNA) where: Base-Base interactions energy: -483.455 where: short stacking energy: -205.136 Base-Backbone interact. energy: 3.070 local terms energy: -221.340951 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -57.700 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: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -607.340996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.340996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.340996 (E_RNA) where: Base-Base interactions energy: -397.837 where: short stacking energy: -201.461 Base-Backbone interact. energy: 2.046 local terms energy: -211.550257 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -54.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -577.119800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.119800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.119800 (E_RNA) where: Base-Base interactions energy: -385.180 where: short stacking energy: -182.694 Base-Backbone interact. energy: 1.079 local terms energy: -193.018954 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -53.590 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: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -422.928454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.928454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.928454 (E_RNA) where: Base-Base interactions energy: -249.844 where: short stacking energy: -131.459 Base-Backbone interact. energy: -0.421 local terms energy: -172.663456 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -29.091 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: 226 Temperature: 1.200000 Total energy: -447.737441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.737441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.737441 (E_RNA) where: Base-Base interactions energy: -257.177 where: short stacking energy: -117.772 Base-Backbone interact. energy: 1.521 local terms energy: -192.081239 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -23.993 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: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -249.623246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.623246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.623246 (E_RNA) where: Base-Base interactions energy: -119.246 where: short stacking energy: -75.766 Base-Backbone interact. energy: -1.434 local terms energy: -128.942975 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -201.225237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.225237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.225237 (E_RNA) where: Base-Base interactions energy: -74.103 where: short stacking energy: -58.954 Base-Backbone interact. energy: -2.188 local terms energy: -124.934298 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: 3.882 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: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -199.556361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.556361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.556361 (E_RNA) where: Base-Base interactions energy: -67.325 where: short stacking energy: -45.258 Base-Backbone interact. energy: -1.995 local terms energy: -130.236990 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: 7.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -785.551473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.551473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.551473 (E_RNA) where: Base-Base interactions energy: -534.670 where: short stacking energy: -245.092 Base-Backbone interact. energy: -1.864 local terms energy: -249.017493 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -75.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -726.500140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.500140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.500140 (E_RNA) where: Base-Base interactions energy: -497.252 where: short stacking energy: -201.751 Base-Backbone interact. energy: -0.519 local terms energy: -228.728819 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -59.288 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: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -710.055539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.055539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.055539 (E_RNA) where: Base-Base interactions energy: -481.232 where: short stacking energy: -208.022 Base-Backbone interact. energy: -3.169 local terms energy: -225.653870 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -59.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -592.033810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.033810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.033810 (E_RNA) where: Base-Base interactions energy: -378.365 where: short stacking energy: -179.844 Base-Backbone interact. energy: -1.374 local terms energy: -212.295413 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -562.681248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.681248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.681248 (E_RNA) where: Base-Base interactions energy: -362.179 where: short stacking energy: -178.950 Base-Backbone interact. energy: -1.072 local terms energy: -199.430897 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -473.599048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.599048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.599048 (E_RNA) where: Base-Base interactions energy: -297.899 where: short stacking energy: -137.780 Base-Backbone interact. energy: 0.240 local terms energy: -175.940004 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -385.231422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.231422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.231422 (E_RNA) where: Base-Base interactions energy: -231.609 where: short stacking energy: -123.672 Base-Backbone interact. energy: -0.909 local terms energy: -152.713254 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -16.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -236.203898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.203898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.203898 (E_RNA) where: Base-Base interactions energy: -89.555 where: short stacking energy: -72.687 Base-Backbone interact. energy: -0.026 local terms energy: -146.623151 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -0.526 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: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -224.943953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.943953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.943953 (E_RNA) where: Base-Base interactions energy: -94.184 where: short stacking energy: -65.285 Base-Backbone interact. energy: -2.405 local terms energy: -128.354335 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: 0.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -213.069306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.069306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.069306 (E_RNA) where: Base-Base interactions energy: -71.642 where: short stacking energy: -60.313 Base-Backbone interact. energy: -0.320 local terms energy: -141.107597 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: 7.197 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: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -793.827014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.827014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.827014 (E_RNA) where: Base-Base interactions energy: -533.966 where: short stacking energy: -238.993 Base-Backbone interact. energy: -1.396 local terms energy: -258.465584 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -73.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -707.554764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.554764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.554764 (E_RNA) where: Base-Base interactions energy: -488.481 where: short stacking energy: -204.721 Base-Backbone interact. energy: -0.329 local terms energy: -218.745131 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -58.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -696.347778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.347778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.347778 (E_RNA) where: Base-Base interactions energy: -474.655 where: short stacking energy: -201.368 Base-Backbone interact. energy: -0.964 local terms energy: -220.728968 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -52.915 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -610.253809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.253809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.253809 (E_RNA) where: Base-Base interactions energy: -376.351 where: short stacking energy: -173.245 Base-Backbone interact. energy: -1.214 local terms energy: -232.688778 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -35.876 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: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -570.527512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.527512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.527512 (E_RNA) where: Base-Base interactions energy: -369.302 where: short stacking energy: -183.906 Base-Backbone interact. energy: -1.582 local terms energy: -199.643964 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -47.524 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: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -456.084572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.084572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.084572 (E_RNA) where: Base-Base interactions energy: -274.338 where: short stacking energy: -122.118 Base-Backbone interact. energy: -0.939 local terms energy: -180.807065 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -21.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -386.152082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.152082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.152082 (E_RNA) where: Base-Base interactions energy: -211.434 where: short stacking energy: -119.296 Base-Backbone interact. energy: 1.529 local terms energy: -176.246613 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -229.615847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.615847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.615847 (E_RNA) where: Base-Base interactions energy: -94.497 where: short stacking energy: -73.865 Base-Backbone interact. energy: -0.069 local terms energy: -135.049898 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -236.688383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.688383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.688383 (E_RNA) where: Base-Base interactions energy: -109.710 where: short stacking energy: -75.446 Base-Backbone interact. energy: -0.169 local terms energy: -126.809397 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -1.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -205.853572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.853572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.853572 (E_RNA) where: Base-Base interactions energy: -72.309 where: short stacking energy: -61.882 Base-Backbone interact. energy: 0.249 local terms energy: -133.793456 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: 5.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -778.829978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.829978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.829978 (E_RNA) where: Base-Base interactions energy: -533.234 where: short stacking energy: -226.969 Base-Backbone interact. energy: 0.720 local terms energy: -246.316603 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -71.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -709.863747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.863747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.863747 (E_RNA) where: Base-Base interactions energy: -487.098 where: short stacking energy: -195.372 Base-Backbone interact. energy: -0.055 local terms energy: -222.711104 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -57.260 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: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -682.767442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.767442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.767442 (E_RNA) where: Base-Base interactions energy: -454.362 where: short stacking energy: -194.336 Base-Backbone interact. energy: 0.041 local terms energy: -228.445669 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -60.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -639.572882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.572882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.572882 (E_RNA) where: Base-Base interactions energy: -408.893 where: short stacking energy: -194.352 Base-Backbone interact. energy: -0.788 local terms energy: -229.892297 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -59.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -541.774842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.774842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.774842 (E_RNA) where: Base-Base interactions energy: -338.266 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.715 local terms energy: -202.794000 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -442.068273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.068273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.068273 (E_RNA) where: Base-Base interactions energy: -257.125 where: short stacking energy: -124.032 Base-Backbone interact. energy: 2.782 local terms energy: -187.724276 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -369.719566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.719566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.719566 (E_RNA) where: Base-Base interactions energy: -227.128 where: short stacking energy: -108.864 Base-Backbone interact. energy: -1.190 local terms energy: -141.401440 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -10.379 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: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -245.734932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.734932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.734932 (E_RNA) where: Base-Base interactions energy: -112.371 where: short stacking energy: -75.942 Base-Backbone interact. energy: -1.790 local terms energy: -131.573373 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -8.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -210.751416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.751416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.751416 (E_RNA) where: Base-Base interactions energy: -76.944 where: short stacking energy: -76.055 Base-Backbone interact. energy: 1.366 local terms energy: -135.172916 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -211.488727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.488727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.488727 (E_RNA) where: Base-Base interactions energy: -88.875 where: short stacking energy: -75.072 Base-Backbone interact. energy: 0.290 local terms energy: -122.903599 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -0.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -756.972267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.972267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.972267 (E_RNA) where: Base-Base interactions energy: -510.823 where: short stacking energy: -230.166 Base-Backbone interact. energy: -0.308 local terms energy: -245.840962 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -39.671 tors. eta vs tors. theta energy: -69.953 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: 230 Temperature: 0.950000 Total energy: -711.435119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.435119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.435119 (E_RNA) where: Base-Base interactions energy: -486.069 where: short stacking energy: -194.317 Base-Backbone interact. energy: -0.456 local terms energy: -224.910551 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -58.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -706.087409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.087409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.087409 (E_RNA) where: Base-Base interactions energy: -469.453 where: short stacking energy: -198.712 Base-Backbone interact. energy: -2.660 local terms energy: -233.974587 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -61.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -614.239668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.239668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.239668 (E_RNA) where: Base-Base interactions energy: -383.949 where: short stacking energy: -188.304 Base-Backbone interact. energy: -1.103 local terms energy: -229.188094 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -31.817 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: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -578.113193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.113193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.113193 (E_RNA) where: Base-Base interactions energy: -359.234 where: short stacking energy: -166.605 Base-Backbone interact. energy: 0.433 local terms energy: -219.312710 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -43.065 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: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -451.142508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.142508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.142508 (E_RNA) where: Base-Base interactions energy: -269.311 where: short stacking energy: -138.036 Base-Backbone interact. energy: -1.058 local terms energy: -180.773624 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -404.587025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.587025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.587025 (E_RNA) where: Base-Base interactions energy: -224.907 where: short stacking energy: -113.768 Base-Backbone interact. energy: -0.103 local terms energy: -179.577359 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -249.736098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.736098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.736098 (E_RNA) where: Base-Base interactions energy: -96.452 where: short stacking energy: -66.678 Base-Backbone interact. energy: -1.821 local terms energy: -151.462199 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: 0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -204.482552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.482552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.482552 (E_RNA) where: Base-Base interactions energy: -73.640 where: short stacking energy: -66.405 Base-Backbone interact. energy: -0.591 local terms energy: -130.252168 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -6.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -214.308909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.308909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.308909 (E_RNA) where: Base-Base interactions energy: -92.405 where: short stacking energy: -62.644 Base-Backbone interact. energy: -1.588 local terms energy: -120.316075 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: 12.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -767.960783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.960783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.960783 (E_RNA) where: Base-Base interactions energy: -504.477 where: short stacking energy: -226.113 Base-Backbone interact. energy: -1.660 local terms energy: -261.823995 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -55.327 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -70.107 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: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -750.109093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.109093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.109093 (E_RNA) where: Base-Base interactions energy: -523.186 where: short stacking energy: -213.515 Base-Backbone interact. energy: 0.041 local terms energy: -226.964504 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -59.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -693.840941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.840941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.840941 (E_RNA) where: Base-Base interactions energy: -484.155 where: short stacking energy: -193.168 Base-Backbone interact. energy: -0.214 local terms energy: -209.472420 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -58.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -605.457903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.457903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.457903 (E_RNA) where: Base-Base interactions energy: -397.798 where: short stacking energy: -202.534 Base-Backbone interact. energy: -1.016 local terms energy: -206.643491 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -52.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -564.295532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.295532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.295532 (E_RNA) where: Base-Base interactions energy: -357.790 where: short stacking energy: -160.798 Base-Backbone interact. energy: -1.038 local terms energy: -205.467311 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -430.240936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.240936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.240936 (E_RNA) where: Base-Base interactions energy: -268.270 where: short stacking energy: -139.995 Base-Backbone interact. energy: 1.192 local terms energy: -163.162353 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -410.190832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.190832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.190832 (E_RNA) where: Base-Base interactions energy: -230.700 where: short stacking energy: -108.397 Base-Backbone interact. energy: -1.829 local terms energy: -177.662205 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -29.085 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: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -226.880403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.880403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.880403 (E_RNA) where: Base-Base interactions energy: -88.052 where: short stacking energy: -63.544 Base-Backbone interact. energy: 0.560 local terms energy: -139.388233 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: 4.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -211.904343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.904343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.904343 (E_RNA) where: Base-Base interactions energy: -63.147 where: short stacking energy: -63.035 Base-Backbone interact. energy: 0.460 local terms energy: -149.216667 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -3.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -202.582836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.582836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.582836 (E_RNA) where: Base-Base interactions energy: -80.328 where: short stacking energy: -52.664 Base-Backbone interact. energy: -1.328 local terms energy: -120.927291 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -746.353891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.353891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.353891 (E_RNA) where: Base-Base interactions energy: -520.260 where: short stacking energy: -215.167 Base-Backbone interact. energy: 0.180 local terms energy: -226.273555 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -61.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -759.959411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.959411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.959411 (E_RNA) where: Base-Base interactions energy: -508.814 where: short stacking energy: -229.039 Base-Backbone interact. energy: 0.472 local terms energy: -251.617365 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -51.273 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -68.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -712.420802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.420802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.420802 (E_RNA) where: Base-Base interactions energy: -486.639 where: short stacking energy: -201.977 Base-Backbone interact. energy: 0.077 local terms energy: -225.858732 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -66.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -627.902969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.902969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.902969 (E_RNA) where: Base-Base interactions energy: -403.790 where: short stacking energy: -206.402 Base-Backbone interact. energy: -1.169 local terms energy: -222.943992 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -62.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -557.212349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.212349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.212349 (E_RNA) where: Base-Base interactions energy: -372.301 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.545 local terms energy: -184.366643 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -455.362769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.362769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.362769 (E_RNA) where: Base-Base interactions energy: -265.801 where: short stacking energy: -152.885 Base-Backbone interact. energy: 0.200 local terms energy: -189.761574 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -416.626427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.626427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.626427 (E_RNA) where: Base-Base interactions energy: -263.664 where: short stacking energy: -120.444 Base-Backbone interact. energy: 2.514 local terms energy: -155.476318 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -218.936572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.936572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.936572 (E_RNA) where: Base-Base interactions energy: -75.860 where: short stacking energy: -68.282 Base-Backbone interact. energy: 1.598 local terms energy: -144.674079 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -1.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -209.153483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.153483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.153483 (E_RNA) where: Base-Base interactions energy: -92.864 where: short stacking energy: -79.916 Base-Backbone interact. energy: 1.100 local terms energy: -117.389480 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: 2.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -188.779251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.779251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.779251 (E_RNA) where: Base-Base interactions energy: -55.778 where: short stacking energy: -52.626 Base-Backbone interact. energy: 5.558 local terms energy: -138.559312 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: 7.020 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: 233 Temperature: 0.900000 Total energy: -741.389724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.389724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.389724 (E_RNA) where: Base-Base interactions energy: -517.081 where: short stacking energy: -217.525 Base-Backbone interact. energy: -1.799 local terms energy: -222.509807 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -62.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -753.195160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.195160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.195160 (E_RNA) where: Base-Base interactions energy: -506.824 where: short stacking energy: -213.544 Base-Backbone interact. energy: -1.358 local terms energy: -245.013093 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -69.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -697.402057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.402057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.402057 (E_RNA) where: Base-Base interactions energy: -472.099 where: short stacking energy: -202.103 Base-Backbone interact. energy: -1.369 local terms energy: -223.934322 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -64.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -636.485332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.485332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.485332 (E_RNA) where: Base-Base interactions energy: -414.815 where: short stacking energy: -201.302 Base-Backbone interact. energy: -0.226 local terms energy: -221.443819 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -59.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -586.536352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.536352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.536352 (E_RNA) where: Base-Base interactions energy: -388.484 where: short stacking energy: -189.846 Base-Backbone interact. energy: 1.095 local terms energy: -199.146462 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -462.144676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.144676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.144676 (E_RNA) where: Base-Base interactions energy: -278.841 where: short stacking energy: -140.954 Base-Backbone interact. energy: -1.483 local terms energy: -181.820492 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -37.870 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: 233 Temperature: 1.200000 Total energy: -400.597144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.597144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.597144 (E_RNA) where: Base-Base interactions energy: -243.441 where: short stacking energy: -113.415 Base-Backbone interact. energy: -1.026 local terms energy: -156.130797 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -15.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -237.922881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.922881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.922881 (E_RNA) where: Base-Base interactions energy: -94.619 where: short stacking energy: -71.964 Base-Backbone interact. energy: -0.255 local terms energy: -143.049088 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: 0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -204.836164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.836164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.836164 (E_RNA) where: Base-Base interactions energy: -71.486 where: short stacking energy: -62.317 Base-Backbone interact. energy: -0.701 local terms energy: -132.648276 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -2.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -201.974968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.974968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.974968 (E_RNA) where: Base-Base interactions energy: -83.273 where: short stacking energy: -57.851 Base-Backbone interact. energy: -0.519 local terms energy: -118.183226 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: 1.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -768.505290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.505290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.505290 (E_RNA) where: Base-Base interactions energy: -517.228 where: short stacking energy: -231.853 Base-Backbone interact. energy: -0.691 local terms energy: -250.585621 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -73.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -716.624260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.624260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.624260 (E_RNA) where: Base-Base interactions energy: -493.074 where: short stacking energy: -204.755 Base-Backbone interact. energy: -2.593 local terms energy: -220.957843 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -54.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -677.068877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.068877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.068877 (E_RNA) where: Base-Base interactions energy: -456.952 where: short stacking energy: -194.489 Base-Backbone interact. energy: -0.020 local terms energy: -220.097353 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -27.903 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: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -652.183026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.183026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.183026 (E_RNA) where: Base-Base interactions energy: -426.089 where: short stacking energy: -212.644 Base-Backbone interact. energy: -1.185 local terms energy: -224.909695 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -63.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -608.928329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.928329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.928329 (E_RNA) where: Base-Base interactions energy: -383.015 where: short stacking energy: -193.582 Base-Backbone interact. energy: -0.351 local terms energy: -225.562370 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -58.614 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: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -461.915944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.915944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.915944 (E_RNA) where: Base-Base interactions energy: -275.099 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.876 local terms energy: -185.941454 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -394.440979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.440979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.440979 (E_RNA) where: Base-Base interactions energy: -228.922 where: short stacking energy: -113.255 Base-Backbone interact. energy: -0.890 local terms energy: -164.628906 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -15.928 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: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -243.850478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.850478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.850478 (E_RNA) where: Base-Base interactions energy: -110.317 where: short stacking energy: -75.356 Base-Backbone interact. energy: -0.938 local terms energy: -132.596351 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: 4.416 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: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -205.599524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.599524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.599524 (E_RNA) where: Base-Base interactions energy: -72.758 where: short stacking energy: -44.816 Base-Backbone interact. energy: -1.103 local terms energy: -131.738690 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: 11.455 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: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -199.054733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.054733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.054733 (E_RNA) where: Base-Base interactions energy: -77.859 where: short stacking energy: -48.560 Base-Backbone interact. energy: -0.608 local terms energy: -120.587651 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -1.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -760.092580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.092580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.092580 (E_RNA) where: Base-Base interactions energy: -500.190 where: short stacking energy: -229.871 Base-Backbone interact. energy: -0.896 local terms energy: -259.005969 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -41.217 tors. eta vs tors. theta energy: -71.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -694.208821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.208821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.208821 (E_RNA) where: Base-Base interactions energy: -474.102 where: short stacking energy: -204.084 Base-Backbone interact. energy: -0.084 local terms energy: -220.022711 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -27.287 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: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -661.564295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.564295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.564295 (E_RNA) where: Base-Base interactions energy: -440.845 where: short stacking energy: -200.779 Base-Backbone interact. energy: -1.424 local terms energy: -219.295007 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -54.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -600.671006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.671006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.671006 (E_RNA) where: Base-Base interactions energy: -397.653 where: short stacking energy: -183.665 Base-Backbone interact. energy: -1.460 local terms energy: -201.558283 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -603.915619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.915619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.915619 (E_RNA) where: Base-Base interactions energy: -382.391 where: short stacking energy: -176.874 Base-Backbone interact. energy: 0.341 local terms energy: -221.865316 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -457.137769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.137769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.137769 (E_RNA) where: Base-Base interactions energy: -275.697 where: short stacking energy: -135.598 Base-Backbone interact. energy: -0.014 local terms energy: -181.426520 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -452.197789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.197789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.197789 (E_RNA) where: Base-Base interactions energy: -279.970 where: short stacking energy: -141.769 Base-Backbone interact. energy: -1.544 local terms energy: -170.683834 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -223.464365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.464365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.464365 (E_RNA) where: Base-Base interactions energy: -87.671 where: short stacking energy: -83.937 Base-Backbone interact. energy: 1.108 local terms energy: -136.901979 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -13.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -226.459140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.459140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.459140 (E_RNA) where: Base-Base interactions energy: -99.842 where: short stacking energy: -85.689 Base-Backbone interact. energy: -1.541 local terms energy: -125.075979 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -2.819 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: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -193.281384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.281384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.281384 (E_RNA) where: Base-Base interactions energy: -55.066 where: short stacking energy: -47.529 Base-Backbone interact. energy: -0.246 local terms energy: -137.970141 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: 3.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -737.895729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.895729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.895729 (E_RNA) where: Base-Base interactions energy: -495.462 where: short stacking energy: -202.977 Base-Backbone interact. energy: 0.374 local terms energy: -242.807912 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -69.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -756.919720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.919720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.919720 (E_RNA) where: Base-Base interactions energy: -507.451 where: short stacking energy: -225.756 Base-Backbone interact. energy: -2.687 local terms energy: -246.781408 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -74.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -646.618916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.618916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.618916 (E_RNA) where: Base-Base interactions energy: -446.774 where: short stacking energy: -185.211 Base-Backbone interact. energy: -1.051 local terms energy: -198.793521 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -579.461534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.461534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.461534 (E_RNA) where: Base-Base interactions energy: -388.201 where: short stacking energy: -185.143 Base-Backbone interact. energy: 1.630 local terms energy: -192.890818 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -40.617 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: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -612.286345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.286345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.286345 (E_RNA) where: Base-Base interactions energy: -398.722 where: short stacking energy: -179.687 Base-Backbone interact. energy: -0.134 local terms energy: -213.430523 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -55.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -461.084867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.084867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.084867 (E_RNA) where: Base-Base interactions energy: -281.474 where: short stacking energy: -154.785 Base-Backbone interact. energy: -1.426 local terms energy: -178.184482 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -29.317 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: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -418.288141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.288141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.288141 (E_RNA) where: Base-Base interactions energy: -251.483 where: short stacking energy: -130.631 Base-Backbone interact. energy: -0.993 local terms energy: -165.812728 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -271.515108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.515108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.515108 (E_RNA) where: Base-Base interactions energy: -125.706 where: short stacking energy: -90.566 Base-Backbone interact. energy: -1.069 local terms energy: -144.740305 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -10.526 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: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -206.926301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.926301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.926301 (E_RNA) where: Base-Base interactions energy: -77.457 where: short stacking energy: -64.337 Base-Backbone interact. energy: -1.701 local terms energy: -127.768827 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: 1.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -221.226701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.226701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.226701 (E_RNA) where: Base-Base interactions energy: -80.124 where: short stacking energy: -56.695 Base-Backbone interact. energy: -1.243 local terms energy: -139.859027 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: 2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -738.948282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.948282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.948282 (E_RNA) where: Base-Base interactions energy: -495.075 where: short stacking energy: -211.810 Base-Backbone interact. energy: -3.048 local terms energy: -240.824846 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -64.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -729.891675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.891675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.891675 (E_RNA) where: Base-Base interactions energy: -493.236 where: short stacking energy: -213.998 Base-Backbone interact. energy: -0.081 local terms energy: -236.575307 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -68.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -674.265337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.265337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.265337 (E_RNA) where: Base-Base interactions energy: -447.282 where: short stacking energy: -197.332 Base-Backbone interact. energy: -1.444 local terms energy: -225.538502 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -57.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -611.218439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.218439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.218439 (E_RNA) where: Base-Base interactions energy: -385.001 where: short stacking energy: -190.081 Base-Backbone interact. energy: -0.574 local terms energy: -225.643082 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -60.499 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: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -616.643759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.643759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.643759 (E_RNA) where: Base-Base interactions energy: -406.517 where: short stacking energy: -188.859 Base-Backbone interact. energy: -1.218 local terms energy: -208.908589 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -55.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -463.333647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.333647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.333647 (E_RNA) where: Base-Base interactions energy: -273.639 where: short stacking energy: -131.158 Base-Backbone interact. energy: -1.179 local terms energy: -188.516021 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -29.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -420.377398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.377398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.377398 (E_RNA) where: Base-Base interactions energy: -242.576 where: short stacking energy: -127.420 Base-Backbone interact. energy: -0.063 local terms energy: -177.738933 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -232.294608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.294608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.294608 (E_RNA) where: Base-Base interactions energy: -83.330 where: short stacking energy: -56.088 Base-Backbone interact. energy: -0.488 local terms energy: -148.476010 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -5.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -234.682303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.682303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.682303 (E_RNA) where: Base-Base interactions energy: -95.617 where: short stacking energy: -83.765 Base-Backbone interact. energy: 1.828 local terms energy: -140.892435 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -3.726 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: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -191.237068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.237068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.237068 (E_RNA) where: Base-Base interactions energy: -67.857 where: short stacking energy: -61.689 Base-Backbone interact. energy: 1.589 local terms energy: -124.968409 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: 3.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -742.205581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.205581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.205581 (E_RNA) where: Base-Base interactions energy: -498.129 where: short stacking energy: -216.543 Base-Backbone interact. energy: 0.029 local terms energy: -244.105672 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -67.619 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: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -709.207355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.207355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.207355 (E_RNA) where: Base-Base interactions energy: -464.433 where: short stacking energy: -214.530 Base-Backbone interact. energy: -0.340 local terms energy: -244.434977 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -65.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -681.415891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.415891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.415891 (E_RNA) where: Base-Base interactions energy: -450.136 where: short stacking energy: -205.902 Base-Backbone interact. energy: -0.745 local terms energy: -230.534378 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -58.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -613.878415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.878415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.878415 (E_RNA) where: Base-Base interactions energy: -387.028 where: short stacking energy: -181.303 Base-Backbone interact. energy: -1.725 local terms energy: -225.124631 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -62.548 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: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -614.944842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.944842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.944842 (E_RNA) where: Base-Base interactions energy: -403.794 where: short stacking energy: -191.333 Base-Backbone interact. energy: -0.965 local terms energy: -210.185599 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -62.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -495.050971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.050971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.050971 (E_RNA) where: Base-Base interactions energy: -311.019 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.476 local terms energy: -183.555220 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -455.998747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.998747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.998747 (E_RNA) where: Base-Base interactions energy: -285.543 where: short stacking energy: -140.680 Base-Backbone interact. energy: 1.149 local terms energy: -171.604189 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -224.566769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.566769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.566769 (E_RNA) where: Base-Base interactions energy: -71.092 where: short stacking energy: -47.939 Base-Backbone interact. energy: -0.724 local terms energy: -152.751279 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -194.300473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.300473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.300473 (E_RNA) where: Base-Base interactions energy: -56.254 where: short stacking energy: -51.668 Base-Backbone interact. energy: 2.190 local terms energy: -140.236252 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: 1.388 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: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -180.025648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.025648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.025648 (E_RNA) where: Base-Base interactions energy: -62.047 where: short stacking energy: -45.080 Base-Backbone interact. energy: -1.106 local terms energy: -116.872637 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: 1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -745.312011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.312011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.312011 (E_RNA) where: Base-Base interactions energy: -505.498 where: short stacking energy: -225.980 Base-Backbone interact. energy: -1.129 local terms energy: -238.684810 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -51.684 flat angles P-C4'-P energy: -28.188 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: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -733.878577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.878577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.878577 (E_RNA) where: Base-Base interactions energy: -490.892 where: short stacking energy: -221.975 Base-Backbone interact. energy: -0.793 local terms energy: -242.192959 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -52.172 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -74.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -700.042153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.042153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.042153 (E_RNA) where: Base-Base interactions energy: -481.909 where: short stacking energy: -202.627 Base-Backbone interact. energy: -0.481 local terms energy: -217.652496 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -54.783 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: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -635.352415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.352415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.352415 (E_RNA) where: Base-Base interactions energy: -410.057 where: short stacking energy: -195.189 Base-Backbone interact. energy: -0.948 local terms energy: -224.348212 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -57.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -588.602189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.602189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.602189 (E_RNA) where: Base-Base interactions energy: -376.608 where: short stacking energy: -179.338 Base-Backbone interact. energy: -0.978 local terms energy: -211.016061 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -504.188795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.188795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.188795 (E_RNA) where: Base-Base interactions energy: -316.557 where: short stacking energy: -150.689 Base-Backbone interact. energy: -0.479 local terms energy: -187.152696 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -37.494 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: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -435.426566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.426566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.426566 (E_RNA) where: Base-Base interactions energy: -254.956 where: short stacking energy: -136.724 Base-Backbone interact. energy: 2.855 local terms energy: -183.325452 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -30.228 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: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -223.674674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.674674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.674674 (E_RNA) where: Base-Base interactions energy: -85.353 where: short stacking energy: -61.309 Base-Backbone interact. energy: -0.984 local terms energy: -137.337450 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: 4.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -224.662221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.662221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.662221 (E_RNA) where: Base-Base interactions energy: -85.330 where: short stacking energy: -58.290 Base-Backbone interact. energy: 0.261 local terms energy: -139.592899 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: 0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -192.115780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.115780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.115780 (E_RNA) where: Base-Base interactions energy: -63.276 where: short stacking energy: -54.297 Base-Backbone interact. energy: -0.584 local terms energy: -128.254945 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: 4.846 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: 240 Temperature: 0.900000 Total energy: -754.344996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.344996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.344996 (E_RNA) where: Base-Base interactions energy: -502.721 where: short stacking energy: -210.380 Base-Backbone interact. energy: -1.587 local terms energy: -250.036314 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -70.385 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: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -732.168735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.168735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.168735 (E_RNA) where: Base-Base interactions energy: -503.105 where: short stacking energy: -234.884 Base-Backbone interact. energy: -1.087 local terms energy: -227.976584 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -73.610 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: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -677.874517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.874517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.874517 (E_RNA) where: Base-Base interactions energy: -458.036 where: short stacking energy: -211.303 Base-Backbone interact. energy: -1.595 local terms energy: -218.243337 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -61.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -638.351167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.351167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.351167 (E_RNA) where: Base-Base interactions energy: -416.893 where: short stacking energy: -206.069 Base-Backbone interact. energy: -0.819 local terms energy: -220.638451 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -57.490 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: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -572.940488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.940488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.940488 (E_RNA) where: Base-Base interactions energy: -364.159 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.808 local terms energy: -207.972773 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -49.418 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: 240 Temperature: 1.150000 Total energy: -515.562609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.562609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.562609 (E_RNA) where: Base-Base interactions energy: -321.223 where: short stacking energy: -140.006 Base-Backbone interact. energy: -1.365 local terms energy: -192.974620 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -417.231174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.231174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.231174 (E_RNA) where: Base-Base interactions energy: -257.650 where: short stacking energy: -128.823 Base-Backbone interact. energy: -0.409 local terms energy: -159.172731 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -27.576 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: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -221.264410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.264410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.264410 (E_RNA) where: Base-Base interactions energy: -76.804 where: short stacking energy: -66.908 Base-Backbone interact. energy: -0.440 local terms energy: -144.020136 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -11.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -205.956743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.956743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.956743 (E_RNA) where: Base-Base interactions energy: -77.736 where: short stacking energy: -69.438 Base-Backbone interact. energy: -0.437 local terms energy: -127.783121 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: 3.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -220.114514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.114514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.114514 (E_RNA) where: Base-Base interactions energy: -76.197 where: short stacking energy: -70.676 Base-Backbone interact. energy: 2.159 local terms energy: -146.076375 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: 9.482 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: 241 Temperature: 0.900000 Total energy: -757.644315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.644315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.644315 (E_RNA) where: Base-Base interactions energy: -510.866 where: short stacking energy: -210.781 Base-Backbone interact. energy: 0.445 local terms energy: -247.222763 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -66.114 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: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -718.163224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.163224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.163224 (E_RNA) where: Base-Base interactions energy: -480.214 where: short stacking energy: -207.073 Base-Backbone interact. energy: -0.946 local terms energy: -237.002699 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -52.047 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -61.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -699.802246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.802246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.802246 (E_RNA) where: Base-Base interactions energy: -473.664 where: short stacking energy: -210.296 Base-Backbone interact. energy: -0.627 local terms energy: -225.511213 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -63.144 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: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -611.797908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.797908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.797908 (E_RNA) where: Base-Base interactions energy: -400.209 where: short stacking energy: -189.899 Base-Backbone interact. energy: -0.595 local terms energy: -210.994128 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -53.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -627.444553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.444553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.444553 (E_RNA) where: Base-Base interactions energy: -411.982 where: short stacking energy: -181.443 Base-Backbone interact. energy: 0.912 local terms energy: -216.375016 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -60.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -540.819006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.819006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.819006 (E_RNA) where: Base-Base interactions energy: -344.893 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.751 local terms energy: -195.175153 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -43.013 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: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -446.800113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.800113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.800113 (E_RNA) where: Base-Base interactions energy: -271.902 where: short stacking energy: -135.435 Base-Backbone interact. energy: 2.621 local terms energy: -177.518736 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -36.210 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: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -225.434358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.434358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.434358 (E_RNA) where: Base-Base interactions energy: -92.595 where: short stacking energy: -69.263 Base-Backbone interact. energy: 0.118 local terms energy: -132.957545 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: 0.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -223.971090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.971090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.971090 (E_RNA) where: Base-Base interactions energy: -85.270 where: short stacking energy: -72.264 Base-Backbone interact. energy: 0.645 local terms energy: -139.346047 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -4.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -198.704129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.704129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.704129 (E_RNA) where: Base-Base interactions energy: -70.868 where: short stacking energy: -63.013 Base-Backbone interact. energy: -0.549 local terms energy: -127.286764 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -1.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -743.781721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.781721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.781721 (E_RNA) where: Base-Base interactions energy: -495.293 where: short stacking energy: -240.557 Base-Backbone interact. energy: 0.005 local terms energy: -248.494225 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -71.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -745.625718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.625718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.625718 (E_RNA) where: Base-Base interactions energy: -508.367 where: short stacking energy: -212.956 Base-Backbone interact. energy: -0.685 local terms energy: -236.573195 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -68.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -694.029226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.029226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.029226 (E_RNA) where: Base-Base interactions energy: -459.884 where: short stacking energy: -204.240 Base-Backbone interact. energy: -1.179 local terms energy: -232.966425 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -60.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -597.304340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.304340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.304340 (E_RNA) where: Base-Base interactions energy: -402.449 where: short stacking energy: -188.075 Base-Backbone interact. energy: -1.902 local terms energy: -192.952543 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -37.929 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: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -639.994092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.994092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.994092 (E_RNA) where: Base-Base interactions energy: -419.618 where: short stacking energy: -193.675 Base-Backbone interact. energy: 0.184 local terms energy: -220.559418 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -58.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -518.509007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.509007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.509007 (E_RNA) where: Base-Base interactions energy: -327.899 where: short stacking energy: -151.478 Base-Backbone interact. energy: -1.153 local terms energy: -189.457594 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -31.674 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: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -464.874827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.874827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.874827 (E_RNA) where: Base-Base interactions energy: -280.591 where: short stacking energy: -143.150 Base-Backbone interact. energy: -0.819 local terms energy: -183.464718 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -37.697 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: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -224.897596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.897596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.897596 (E_RNA) where: Base-Base interactions energy: -95.216 where: short stacking energy: -72.381 Base-Backbone interact. energy: 1.889 local terms energy: -131.570321 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -9.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -208.879674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.879674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.879674 (E_RNA) where: Base-Base interactions energy: -91.772 where: short stacking energy: -54.601 Base-Backbone interact. energy: -1.863 local terms energy: -115.244244 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: 9.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -223.792745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.792745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.792745 (E_RNA) where: Base-Base interactions energy: -83.190 where: short stacking energy: -57.995 Base-Backbone interact. energy: -2.304 local terms energy: -138.298945 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: 3.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -756.724841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.724841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.724841 (E_RNA) where: Base-Base interactions energy: -503.885 where: short stacking energy: -244.124 Base-Backbone interact. energy: -1.476 local terms energy: -251.364142 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -72.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -744.465746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.465746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.465746 (E_RNA) where: Base-Base interactions energy: -500.264 where: short stacking energy: -214.689 Base-Backbone interact. energy: -0.716 local terms energy: -243.486504 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -67.797 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: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -696.790865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.790865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.790865 (E_RNA) where: Base-Base interactions energy: -469.683 where: short stacking energy: -206.870 Base-Backbone interact. energy: -2.012 local terms energy: -225.096016 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -60.535 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: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -654.998997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.998997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.998997 (E_RNA) where: Base-Base interactions energy: -429.940 where: short stacking energy: -199.738 Base-Backbone interact. energy: -0.861 local terms energy: -224.197723 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -59.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -550.884361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.884361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.884361 (E_RNA) where: Base-Base interactions energy: -354.595 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.858 local terms energy: -195.431881 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -480.287361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.287361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.287361 (E_RNA) where: Base-Base interactions energy: -292.863 where: short stacking energy: -157.675 Base-Backbone interact. energy: -1.091 local terms energy: -186.332780 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -494.285756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.285756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.285756 (E_RNA) where: Base-Base interactions energy: -301.816 where: short stacking energy: -143.410 Base-Backbone interact. energy: -0.407 local terms energy: -192.062950 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -225.925764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.925764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.925764 (E_RNA) where: Base-Base interactions energy: -80.687 where: short stacking energy: -74.018 Base-Backbone interact. energy: -1.197 local terms energy: -144.042285 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -4.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -211.563208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.563208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.563208 (E_RNA) where: Base-Base interactions energy: -72.984 where: short stacking energy: -62.848 Base-Backbone interact. energy: 0.000 local terms energy: -138.579258 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -0.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -184.744285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.744285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.744285 (E_RNA) where: Base-Base interactions energy: -55.608 where: short stacking energy: -46.320 Base-Backbone interact. energy: -0.916 local terms energy: -128.220140 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: 6.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -774.869774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.869774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.869774 (E_RNA) where: Base-Base interactions energy: -526.432 where: short stacking energy: -229.812 Base-Backbone interact. energy: -0.992 local terms energy: -247.446604 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -73.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -742.827365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.827365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.827365 (E_RNA) where: Base-Base interactions energy: -518.039 where: short stacking energy: -216.284 Base-Backbone interact. energy: -0.626 local terms energy: -224.162222 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -690.680139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.680139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.680139 (E_RNA) where: Base-Base interactions energy: -457.236 where: short stacking energy: -201.747 Base-Backbone interact. energy: -2.493 local terms energy: -230.950842 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -54.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -667.228601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.228601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.228601 (E_RNA) where: Base-Base interactions energy: -436.420 where: short stacking energy: -206.577 Base-Backbone interact. energy: -1.585 local terms energy: -229.224069 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -63.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -566.887117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.887117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.887117 (E_RNA) where: Base-Base interactions energy: -365.996 where: short stacking energy: -180.660 Base-Backbone interact. energy: -2.709 local terms energy: -198.181915 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -489.232941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.232941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.232941 (E_RNA) where: Base-Base interactions energy: -295.365 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.138 local terms energy: -193.729896 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -37.772 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: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -484.267797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.267797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.267797 (E_RNA) where: Base-Base interactions energy: -299.753 where: short stacking energy: -139.792 Base-Backbone interact. energy: -3.519 local terms energy: -180.995599 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -239.085942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.085942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.085942 (E_RNA) where: Base-Base interactions energy: -80.259 where: short stacking energy: -65.880 Base-Backbone interact. energy: -1.183 local terms energy: -157.644036 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -2.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -219.080332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.080332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.080332 (E_RNA) where: Base-Base interactions energy: -77.759 where: short stacking energy: -74.002 Base-Backbone interact. energy: 0.573 local terms energy: -141.894348 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -10.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -199.269613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.269613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.269613 (E_RNA) where: Base-Base interactions energy: -70.197 where: short stacking energy: -68.635 Base-Backbone interact. energy: 1.299 local terms energy: -130.371260 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -2.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -772.244845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.244845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.244845 (E_RNA) where: Base-Base interactions energy: -519.225 where: short stacking energy: -233.228 Base-Backbone interact. energy: -1.115 local terms energy: -251.904838 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -75.902 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: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -743.857288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.857288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.857288 (E_RNA) where: Base-Base interactions energy: -509.027 where: short stacking energy: -222.339 Base-Backbone interact. energy: -1.135 local terms energy: -233.695072 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -66.351 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: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -679.563157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.563157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.563157 (E_RNA) where: Base-Base interactions energy: -444.567 where: short stacking energy: -210.043 Base-Backbone interact. energy: -0.848 local terms energy: -234.148290 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -55.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -642.877600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.877600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.877600 (E_RNA) where: Base-Base interactions energy: -416.691 where: short stacking energy: -210.497 Base-Backbone interact. energy: 0.131 local terms energy: -226.317430 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -60.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -569.559468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.559468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.559468 (E_RNA) where: Base-Base interactions energy: -369.305 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.322 local terms energy: -199.932311 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -48.171 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: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -516.685966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.685966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.685966 (E_RNA) where: Base-Base interactions energy: -313.191 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.858 local terms energy: -202.636735 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -480.634389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.634389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.634389 (E_RNA) where: Base-Base interactions energy: -325.367 where: short stacking energy: -135.304 Base-Backbone interact. energy: -0.215 local terms energy: -155.053015 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -224.179728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.179728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.179728 (E_RNA) where: Base-Base interactions energy: -82.646 where: short stacking energy: -51.600 Base-Backbone interact. energy: -0.745 local terms energy: -140.788323 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: 3.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -229.876275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.876275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.876275 (E_RNA) where: Base-Base interactions energy: -79.847 where: short stacking energy: -74.652 Base-Backbone interact. energy: 1.919 local terms energy: -151.948107 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -20.216 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: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -192.601675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.601675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.601675 (E_RNA) where: Base-Base interactions energy: -62.601 where: short stacking energy: -53.766 Base-Backbone interact. energy: -0.917 local terms energy: -129.083751 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: 6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -788.852850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.852850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.852850 (E_RNA) where: Base-Base interactions energy: -532.789 where: short stacking energy: -242.176 Base-Backbone interact. energy: -0.533 local terms energy: -255.530731 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -75.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -733.840541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.840541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.840541 (E_RNA) where: Base-Base interactions energy: -501.724 where: short stacking energy: -202.425 Base-Backbone interact. energy: -1.096 local terms energy: -231.020194 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -62.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -680.703157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.703157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.703157 (E_RNA) where: Base-Base interactions energy: -464.071 where: short stacking energy: -199.295 Base-Backbone interact. energy: -1.620 local terms energy: -215.012681 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -33.156 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: 246 Temperature: 1.050000 Total energy: -629.865370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.865370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.865370 (E_RNA) where: Base-Base interactions energy: -425.262 where: short stacking energy: -203.127 Base-Backbone interact. energy: -0.807 local terms energy: -203.796302 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -56.695 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: 246 Temperature: 1.100000 Total energy: -548.465285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.465285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.465285 (E_RNA) where: Base-Base interactions energy: -334.439 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.963 local terms energy: -213.063789 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -545.609773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.609773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.609773 (E_RNA) where: Base-Base interactions energy: -346.784 where: short stacking energy: -157.856 Base-Backbone interact. energy: -1.669 local terms energy: -197.156802 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -42.242 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: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -445.942347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.942347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.942347 (E_RNA) where: Base-Base interactions energy: -264.188 where: short stacking energy: -120.895 Base-Backbone interact. energy: -0.630 local terms energy: -181.124732 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -235.782451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.782451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.782451 (E_RNA) where: Base-Base interactions energy: -102.259 where: short stacking energy: -79.108 Base-Backbone interact. energy: -1.406 local terms energy: -132.117550 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -217.310372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.310372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.310372 (E_RNA) where: Base-Base interactions energy: -94.842 where: short stacking energy: -66.867 Base-Backbone interact. energy: 1.550 local terms energy: -124.018511 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: 4.453 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: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -216.726179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.726179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.726179 (E_RNA) where: Base-Base interactions energy: -100.604 where: short stacking energy: -69.508 Base-Backbone interact. energy: 0.346 local terms energy: -116.467557 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -1.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -777.938147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.938147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.938147 (E_RNA) where: Base-Base interactions energy: -518.852 where: short stacking energy: -236.899 Base-Backbone interact. energy: -1.988 local terms energy: -257.098768 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -72.831 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: 247 Temperature: 0.950000 Total energy: -714.255797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.255797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.255797 (E_RNA) where: Base-Base interactions energy: -481.785 where: short stacking energy: -210.395 Base-Backbone interact. energy: 0.094 local terms energy: -232.564564 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -37.585 tors. eta vs tors. theta energy: -61.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -678.451635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.451635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.451635 (E_RNA) where: Base-Base interactions energy: -460.466 where: short stacking energy: -208.613 Base-Backbone interact. energy: 0.525 local terms energy: -218.510942 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -57.352 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: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -652.095119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.095119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.095119 (E_RNA) where: Base-Base interactions energy: -421.372 where: short stacking energy: -214.946 Base-Backbone interact. energy: 2.020 local terms energy: -232.743027 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -63.511 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: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -554.970732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.970732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.970732 (E_RNA) where: Base-Base interactions energy: -356.430 where: short stacking energy: -175.518 Base-Backbone interact. energy: -0.120 local terms energy: -198.421529 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -43.241 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: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -530.058143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.058143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.058143 (E_RNA) where: Base-Base interactions energy: -343.851 where: short stacking energy: -173.825 Base-Backbone interact. energy: -1.286 local terms energy: -184.921327 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -451.562020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.562020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.562020 (E_RNA) where: Base-Base interactions energy: -286.045 where: short stacking energy: -153.104 Base-Backbone interact. energy: -1.236 local terms energy: -164.281326 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -237.941263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.941263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.941263 (E_RNA) where: Base-Base interactions energy: -111.792 where: short stacking energy: -63.154 Base-Backbone interact. energy: -0.601 local terms energy: -125.548997 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: 0.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -213.296099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.296099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.296099 (E_RNA) where: Base-Base interactions energy: -93.674 where: short stacking energy: -82.540 Base-Backbone interact. energy: -1.499 local terms energy: -118.123710 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -2.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -207.440072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.440072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.440072 (E_RNA) where: Base-Base interactions energy: -80.391 where: short stacking energy: -49.470 Base-Backbone interact. energy: 2.010 local terms energy: -129.059143 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: 2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -770.536833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.536833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.536833 (E_RNA) where: Base-Base interactions energy: -516.316 where: short stacking energy: -243.644 Base-Backbone interact. energy: -0.881 local terms energy: -253.339866 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -37.819 tors. eta vs tors. theta energy: -73.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -699.312323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.312323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.312323 (E_RNA) where: Base-Base interactions energy: -458.888 where: short stacking energy: -204.680 Base-Backbone interact. energy: -0.700 local terms energy: -239.724387 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -63.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -668.186079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.186079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.186079 (E_RNA) where: Base-Base interactions energy: -456.553 where: short stacking energy: -198.192 Base-Backbone interact. energy: -1.384 local terms energy: -210.248838 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -60.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -627.001217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.001217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.001217 (E_RNA) where: Base-Base interactions energy: -417.169 where: short stacking energy: -195.497 Base-Backbone interact. energy: -0.124 local terms energy: -209.708264 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -56.154 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: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -564.713841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.713841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.713841 (E_RNA) where: Base-Base interactions energy: -361.959 where: short stacking energy: -174.941 Base-Backbone interact. energy: -2.064 local terms energy: -200.691240 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -537.175093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.175093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.175093 (E_RNA) where: Base-Base interactions energy: -346.343 where: short stacking energy: -178.210 Base-Backbone interact. energy: -0.665 local terms energy: -190.167276 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -438.263311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.263311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.263311 (E_RNA) where: Base-Base interactions energy: -277.048 where: short stacking energy: -143.654 Base-Backbone interact. energy: -0.481 local terms energy: -160.734727 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -239.739837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.739837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.739837 (E_RNA) where: Base-Base interactions energy: -111.676 where: short stacking energy: -61.888 Base-Backbone interact. energy: -0.906 local terms energy: -127.158122 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: 7.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -245.757693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.757693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.757693 (E_RNA) where: Base-Base interactions energy: -103.039 where: short stacking energy: -68.004 Base-Backbone interact. energy: -1.442 local terms energy: -141.276287 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: 0.125 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: 248 Temperature: 1.350000 Total energy: -194.398169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.398169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.398169 (E_RNA) where: Base-Base interactions energy: -70.400 where: short stacking energy: -52.666 Base-Backbone interact. energy: -0.501 local terms energy: -123.497350 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -4.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -781.084985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.084985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.084985 (E_RNA) where: Base-Base interactions energy: -526.048 where: short stacking energy: -237.877 Base-Backbone interact. energy: -1.377 local terms energy: -253.659818 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -74.449 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: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -696.657365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.657365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.657365 (E_RNA) where: Base-Base interactions energy: -469.596 where: short stacking energy: -202.837 Base-Backbone interact. energy: -0.346 local terms energy: -226.714890 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -56.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -683.555750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.555750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.555750 (E_RNA) where: Base-Base interactions energy: -447.780 where: short stacking energy: -195.320 Base-Backbone interact. energy: 1.014 local terms energy: -236.789245 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -61.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -637.124109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.124109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.124109 (E_RNA) where: Base-Base interactions energy: -420.518 where: short stacking energy: -204.339 Base-Backbone interact. energy: -0.570 local terms energy: -216.035678 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -59.635 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: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -542.428573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.428573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.428573 (E_RNA) where: Base-Base interactions energy: -333.264 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.806 local terms energy: -208.358612 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -543.831108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.831108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.831108 (E_RNA) where: Base-Base interactions energy: -342.671 where: short stacking energy: -163.944 Base-Backbone interact. energy: -0.299 local terms energy: -200.861376 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -41.763 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: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -389.857817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.857817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.857817 (E_RNA) where: Base-Base interactions energy: -231.875 where: short stacking energy: -111.486 Base-Backbone interact. energy: 8.259 local terms energy: -166.242002 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -21.723 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: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -225.571814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.571814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.571814 (E_RNA) where: Base-Base interactions energy: -88.796 where: short stacking energy: -68.955 Base-Backbone interact. energy: 0.295 local terms energy: -137.070232 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: 3.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -224.003993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.003993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.003993 (E_RNA) where: Base-Base interactions energy: -98.694 where: short stacking energy: -69.925 Base-Backbone interact. energy: -1.081 local terms energy: -124.229168 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: 7.941 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: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -199.861534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.861534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.861534 (E_RNA) where: Base-Base interactions energy: -65.725 where: short stacking energy: -61.556 Base-Backbone interact. energy: 0.431 local terms energy: -134.568035 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: 1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -769.577123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.577123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.577123 (E_RNA) where: Base-Base interactions energy: -523.163 where: short stacking energy: -240.467 Base-Backbone interact. energy: -1.011 local terms energy: -245.402975 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -75.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -720.323435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.323435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.323435 (E_RNA) where: Base-Base interactions energy: -481.960 where: short stacking energy: -202.502 Base-Backbone interact. energy: -0.124 local terms energy: -238.239498 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -60.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -680.610429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.610429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.610429 (E_RNA) where: Base-Base interactions energy: -461.746 where: short stacking energy: -183.427 Base-Backbone interact. energy: -0.261 local terms energy: -218.603629 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -53.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -646.268997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.268997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.268997 (E_RNA) where: Base-Base interactions energy: -416.410 where: short stacking energy: -201.551 Base-Backbone interact. energy: -1.947 local terms energy: -227.912419 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -59.212 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: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -548.424454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.424454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.424454 (E_RNA) where: Base-Base interactions energy: -350.739 where: short stacking energy: -176.356 Base-Backbone interact. energy: 3.527 local terms energy: -201.213233 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -512.536047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.536047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.536047 (E_RNA) where: Base-Base interactions energy: -332.831 where: short stacking energy: -148.002 Base-Backbone interact. energy: 1.023 local terms energy: -180.728441 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -420.058855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.058855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.058855 (E_RNA) where: Base-Base interactions energy: -247.068 where: short stacking energy: -141.666 Base-Backbone interact. energy: -1.138 local terms energy: -171.853038 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -20.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -226.912068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.912068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.912068 (E_RNA) where: Base-Base interactions energy: -88.434 where: short stacking energy: -65.828 Base-Backbone interact. energy: -0.694 local terms energy: -137.784020 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -218.286640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.286640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.286640 (E_RNA) where: Base-Base interactions energy: -93.763 where: short stacking energy: -69.618 Base-Backbone interact. energy: -1.881 local terms energy: -122.642216 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -3.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -186.609175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.609175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.609175 (E_RNA) where: Base-Base interactions energy: -62.364 where: short stacking energy: -55.837 Base-Backbone interact. energy: -0.454 local terms energy: -123.791125 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: 4.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -754.071171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.071171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.071171 (E_RNA) where: Base-Base interactions energy: -500.025 where: short stacking energy: -231.054 Base-Backbone interact. energy: -2.454 local terms energy: -251.592855 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -56.042 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -69.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -722.156479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.156479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.156479 (E_RNA) where: Base-Base interactions energy: -504.023 where: short stacking energy: -220.688 Base-Backbone interact. energy: -0.521 local terms energy: -217.612148 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -64.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -684.377870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.377870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.377870 (E_RNA) where: Base-Base interactions energy: -465.468 where: short stacking energy: -199.529 Base-Backbone interact. energy: -1.952 local terms energy: -216.957649 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -59.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -619.926691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.926691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.926691 (E_RNA) where: Base-Base interactions energy: -403.297 where: short stacking energy: -188.718 Base-Backbone interact. energy: -2.231 local terms energy: -214.398177 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -60.104 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: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -539.844470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.844470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.844470 (E_RNA) where: Base-Base interactions energy: -337.695 where: short stacking energy: -154.334 Base-Backbone interact. energy: 0.345 local terms energy: -202.494999 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -497.335403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.335403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.335403 (E_RNA) where: Base-Base interactions energy: -315.680 where: short stacking energy: -137.197 Base-Backbone interact. energy: -0.707 local terms energy: -180.948598 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -413.971015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.971015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.971015 (E_RNA) where: Base-Base interactions energy: -245.254 where: short stacking energy: -133.902 Base-Backbone interact. energy: -0.615 local terms energy: -168.101280 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -26.138 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: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -267.636201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.636201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.636201 (E_RNA) where: Base-Base interactions energy: -129.058 where: short stacking energy: -78.654 Base-Backbone interact. energy: 3.105 local terms energy: -141.683077 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -9.846 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: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -214.720665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.720665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.720665 (E_RNA) where: Base-Base interactions energy: -81.682 where: short stacking energy: -69.853 Base-Backbone interact. energy: 0.133 local terms energy: -133.172151 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: 8.720 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: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -208.960524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.960524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.960524 (E_RNA) where: Base-Base interactions energy: -85.746 where: short stacking energy: -65.942 Base-Backbone interact. energy: 3.162 local terms energy: -126.376786 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -25.398 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: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -743.230195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.230195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.230195 (E_RNA) where: Base-Base interactions energy: -505.614 where: short stacking energy: -215.945 Base-Backbone interact. energy: -1.213 local terms energy: -236.403649 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -58.683 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: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -735.176905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.176905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.176905 (E_RNA) where: Base-Base interactions energy: -484.731 where: short stacking energy: -209.991 Base-Backbone interact. energy: -1.153 local terms energy: -249.293321 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -70.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -694.397181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.397181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.397181 (E_RNA) where: Base-Base interactions energy: -471.321 where: short stacking energy: -208.750 Base-Backbone interact. energy: -0.971 local terms energy: -222.105367 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -66.488 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: 252 Temperature: 1.050000 Total energy: -630.707762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.707762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.707762 (E_RNA) where: Base-Base interactions energy: -414.796 where: short stacking energy: -198.033 Base-Backbone interact. energy: -0.793 local terms energy: -215.119121 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -61.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -509.560383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.560383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.560383 (E_RNA) where: Base-Base interactions energy: -328.512 where: short stacking energy: -148.363 Base-Backbone interact. energy: 1.542 local terms energy: -182.590462 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -32.394 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: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -501.057941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.057941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.057941 (E_RNA) where: Base-Base interactions energy: -302.548 where: short stacking energy: -149.125 Base-Backbone interact. energy: -1.786 local terms energy: -196.724053 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -45.062 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: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -421.209000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.209000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.209000 (E_RNA) where: Base-Base interactions energy: -241.114 where: short stacking energy: -128.742 Base-Backbone interact. energy: 1.202 local terms energy: -181.297540 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -23.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -250.559204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.559204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.559204 (E_RNA) where: Base-Base interactions energy: -112.892 where: short stacking energy: -85.706 Base-Backbone interact. energy: 0.172 local terms energy: -137.838783 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -3.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -227.915131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.915131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.915131 (E_RNA) where: Base-Base interactions energy: -89.555 where: short stacking energy: -65.572 Base-Backbone interact. energy: 0.035 local terms energy: -138.394911 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -0.432 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: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -191.387189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.387189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.387189 (E_RNA) where: Base-Base interactions energy: -67.124 where: short stacking energy: -50.717 Base-Backbone interact. energy: -0.941 local terms energy: -123.322167 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: 3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -739.926554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.926554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.926554 (E_RNA) where: Base-Base interactions energy: -505.670 where: short stacking energy: -214.864 Base-Backbone interact. energy: -1.178 local terms energy: -233.078384 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -60.768 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: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -771.777443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.777443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.777443 (E_RNA) where: Base-Base interactions energy: -516.443 where: short stacking energy: -223.180 Base-Backbone interact. energy: -1.363 local terms energy: -253.971866 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -72.578 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: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -698.319947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.319947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.319947 (E_RNA) where: Base-Base interactions energy: -478.769 where: short stacking energy: -202.126 Base-Backbone interact. energy: -2.512 local terms energy: -217.039380 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -61.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -644.183731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.183731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.183731 (E_RNA) where: Base-Base interactions energy: -430.627 where: short stacking energy: -204.574 Base-Backbone interact. energy: -0.853 local terms energy: -212.703811 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -57.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -501.687538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.687538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.687538 (E_RNA) where: Base-Base interactions energy: -318.470 where: short stacking energy: -163.522 Base-Backbone interact. energy: -1.204 local terms energy: -182.013685 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -508.390622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.390622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.390622 (E_RNA) where: Base-Base interactions energy: -326.733 where: short stacking energy: -151.078 Base-Backbone interact. energy: -0.328 local terms energy: -181.329934 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -34.856 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: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -384.934039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.934039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.934039 (E_RNA) where: Base-Base interactions energy: -219.547 where: short stacking energy: -135.794 Base-Backbone interact. energy: 2.095 local terms energy: -167.482286 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -22.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -226.369091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.369091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.369091 (E_RNA) where: Base-Base interactions energy: -90.161 where: short stacking energy: -79.701 Base-Backbone interact. energy: 0.555 local terms energy: -136.762966 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -6.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -272.798472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.798472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.798472 (E_RNA) where: Base-Base interactions energy: -137.613 where: short stacking energy: -79.572 Base-Backbone interact. energy: -1.196 local terms energy: -133.988969 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -11.622 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: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -194.539842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.539842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.539842 (E_RNA) where: Base-Base interactions energy: -69.100 where: short stacking energy: -68.895 Base-Backbone interact. energy: -0.247 local terms energy: -125.193311 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -4.364 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: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -777.067122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.067122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.067122 (E_RNA) where: Base-Base interactions energy: -524.613 where: short stacking energy: -217.082 Base-Backbone interact. energy: -1.533 local terms energy: -250.921342 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -52.931 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -66.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -719.663385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.663385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.663385 (E_RNA) where: Base-Base interactions energy: -495.802 where: short stacking energy: -202.313 Base-Backbone interact. energy: -1.509 local terms energy: -222.351846 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -54.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -696.358501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.358501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.358501 (E_RNA) where: Base-Base interactions energy: -471.338 where: short stacking energy: -196.583 Base-Backbone interact. energy: -2.330 local terms energy: -222.690777 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -61.330 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: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -621.837856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.837856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.837856 (E_RNA) where: Base-Base interactions energy: -406.569 where: short stacking energy: -189.487 Base-Backbone interact. energy: -0.340 local terms energy: -214.929691 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -55.812 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: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -535.449499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.449499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.449499 (E_RNA) where: Base-Base interactions energy: -329.620 where: short stacking energy: -150.270 Base-Backbone interact. energy: -0.497 local terms energy: -205.331878 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -478.395236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.395236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.395236 (E_RNA) where: Base-Base interactions energy: -294.481 where: short stacking energy: -139.365 Base-Backbone interact. energy: -0.914 local terms energy: -183.000298 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -405.864360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.864360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.864360 (E_RNA) where: Base-Base interactions energy: -232.177 where: short stacking energy: -136.519 Base-Backbone interact. energy: -0.781 local terms energy: -172.907116 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -36.828 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: 254 Temperature: 1.250000 Total energy: -213.985046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.985046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.985046 (E_RNA) where: Base-Base interactions energy: -87.145 where: short stacking energy: -68.823 Base-Backbone interact. energy: 1.650 local terms energy: -128.489942 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: 4.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -243.961266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.961266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.961266 (E_RNA) where: Base-Base interactions energy: -107.504 where: short stacking energy: -71.688 Base-Backbone interact. energy: 2.684 local terms energy: -139.141706 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -0.584 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: 254 Temperature: 1.350000 Total energy: -184.935867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.935867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.935867 (E_RNA) where: Base-Base interactions energy: -68.617 where: short stacking energy: -56.537 Base-Backbone interact. energy: -0.991 local terms energy: -115.327290 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: 5.727 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: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -759.896799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.896799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.896799 (E_RNA) where: Base-Base interactions energy: -512.358 where: short stacking energy: -207.945 Base-Backbone interact. energy: -1.434 local terms energy: -246.104215 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -66.018 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: 255 Temperature: 0.950000 Total energy: -740.994498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.994498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.994498 (E_RNA) where: Base-Base interactions energy: -505.201 where: short stacking energy: -204.799 Base-Backbone interact. energy: -0.802 local terms energy: -234.990751 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -64.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -694.011125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.011125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.011125 (E_RNA) where: Base-Base interactions energy: -465.843 where: short stacking energy: -198.139 Base-Backbone interact. energy: -1.557 local terms energy: -226.611486 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -61.565 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: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -655.740985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.740985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.740985 (E_RNA) where: Base-Base interactions energy: -416.595 where: short stacking energy: -196.175 Base-Backbone interact. energy: -0.714 local terms energy: -238.431680 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -35.268 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: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -543.290045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.290045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.290045 (E_RNA) where: Base-Base interactions energy: -347.242 where: short stacking energy: -166.283 Base-Backbone interact. energy: -1.577 local terms energy: -194.470673 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -54.488 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -33.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -479.291654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.291654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.291654 (E_RNA) where: Base-Base interactions energy: -297.756 where: short stacking energy: -135.064 Base-Backbone interact. energy: -0.376 local terms energy: -181.159121 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -368.447687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.447687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.447687 (E_RNA) where: Base-Base interactions energy: -202.567 where: short stacking energy: -117.103 Base-Backbone interact. energy: -0.111 local terms energy: -165.769952 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -240.348507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.348507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.348507 (E_RNA) where: Base-Base interactions energy: -93.004 where: short stacking energy: -80.367 Base-Backbone interact. energy: -0.616 local terms energy: -146.729198 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: 1.007 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: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -200.138558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.138558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.138558 (E_RNA) where: Base-Base interactions energy: -73.348 where: short stacking energy: -60.431 Base-Backbone interact. energy: -0.443 local terms energy: -126.346797 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -1.248 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: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -187.356039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.356039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.356039 (E_RNA) where: Base-Base interactions energy: -54.909 where: short stacking energy: -49.418 Base-Backbone interact. energy: -1.170 local terms energy: -131.277614 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: 4.878 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: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -769.977128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.977128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.977128 (E_RNA) where: Base-Base interactions energy: -525.142 where: short stacking energy: -233.335 Base-Backbone interact. energy: -0.631 local terms energy: -244.204420 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -73.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -731.958287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.958287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.958287 (E_RNA) where: Base-Base interactions energy: -505.012 where: short stacking energy: -210.632 Base-Backbone interact. energy: -1.437 local terms energy: -225.509407 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -29.825 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: 256 Temperature: 1.000000 Total energy: -673.462487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.462487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.462487 (E_RNA) where: Base-Base interactions energy: -442.240 where: short stacking energy: -221.883 Base-Backbone interact. energy: -0.757 local terms energy: -230.465966 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -69.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -641.110802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.110802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.110802 (E_RNA) where: Base-Base interactions energy: -424.552 where: short stacking energy: -178.529 Base-Backbone interact. energy: 0.991 local terms energy: -217.549869 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -31.459 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: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -582.553294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.553294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.553294 (E_RNA) where: Base-Base interactions energy: -374.026 where: short stacking energy: -170.866 Base-Backbone interact. energy: -0.411 local terms energy: -208.116278 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -500.333919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.333919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.333919 (E_RNA) where: Base-Base interactions energy: -308.261 where: short stacking energy: -133.567 Base-Backbone interact. energy: -1.698 local terms energy: -190.374521 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -359.454264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.454264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.454264 (E_RNA) where: Base-Base interactions energy: -201.274 where: short stacking energy: -100.552 Base-Backbone interact. energy: 0.759 local terms energy: -158.939706 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -231.986165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.986165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.986165 (E_RNA) where: Base-Base interactions energy: -98.573 where: short stacking energy: -74.588 Base-Backbone interact. energy: 6.997 local terms energy: -140.410606 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -2.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -226.267165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.267165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.267165 (E_RNA) where: Base-Base interactions energy: -99.134 where: short stacking energy: -73.222 Base-Backbone interact. energy: -0.587 local terms energy: -126.546219 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: 9.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -187.807996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.807996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.807996 (E_RNA) where: Base-Base interactions energy: -74.573 where: short stacking energy: -44.901 Base-Backbone interact. energy: -0.545 local terms energy: -112.689963 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: 11.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -773.938243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.938243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.938243 (E_RNA) where: Base-Base interactions energy: -529.986 where: short stacking energy: -231.439 Base-Backbone interact. energy: -0.887 local terms energy: -243.065502 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -71.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -721.052615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.052615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.052615 (E_RNA) where: Base-Base interactions energy: -498.294 where: short stacking energy: -196.293 Base-Backbone interact. energy: 1.876 local terms energy: -224.634383 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -56.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -665.893257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.893257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.893257 (E_RNA) where: Base-Base interactions energy: -451.970 where: short stacking energy: -191.649 Base-Backbone interact. energy: -0.804 local terms energy: -213.119714 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -53.118 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: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -650.374276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.374276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.374276 (E_RNA) where: Base-Base interactions energy: -441.255 where: short stacking energy: -182.820 Base-Backbone interact. energy: -0.674 local terms energy: -208.445089 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -592.460441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.460441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.460441 (E_RNA) where: Base-Base interactions energy: -387.162 where: short stacking energy: -170.800 Base-Backbone interact. energy: -1.747 local terms energy: -203.551866 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -519.955827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.955827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.955827 (E_RNA) where: Base-Base interactions energy: -331.957 where: short stacking energy: -164.246 Base-Backbone interact. energy: 0.287 local terms energy: -188.286248 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -36.691 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: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -384.133973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.133973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.133973 (E_RNA) where: Base-Base interactions energy: -212.063 where: short stacking energy: -106.106 Base-Backbone interact. energy: -2.418 local terms energy: -169.653093 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -13.701 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: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -247.516738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.516738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.516738 (E_RNA) where: Base-Base interactions energy: -102.183 where: short stacking energy: -72.828 Base-Backbone interact. energy: 1.259 local terms energy: -146.592932 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -3.455 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: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -228.977612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.977612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.977612 (E_RNA) where: Base-Base interactions energy: -94.707 where: short stacking energy: -73.814 Base-Backbone interact. energy: 1.832 local terms energy: -136.102250 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: 7.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -203.705853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.705853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.705853 (E_RNA) where: Base-Base interactions energy: -76.421 where: short stacking energy: -62.154 Base-Backbone interact. energy: 0.449 local terms energy: -127.733674 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: 10.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -765.971261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.971261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.971261 (E_RNA) where: Base-Base interactions energy: -525.939 where: short stacking energy: -223.015 Base-Backbone interact. energy: -0.425 local terms energy: -239.606469 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -73.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -737.790130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.790130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.790130 (E_RNA) where: Base-Base interactions energy: -506.033 where: short stacking energy: -220.188 Base-Backbone interact. energy: -0.646 local terms energy: -231.111280 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -66.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -689.655053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.655053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.655053 (E_RNA) where: Base-Base interactions energy: -468.199 where: short stacking energy: -201.264 Base-Backbone interact. energy: -2.074 local terms energy: -219.382017 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -58.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -653.257829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.257829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.257829 (E_RNA) where: Base-Base interactions energy: -415.361 where: short stacking energy: -198.308 Base-Backbone interact. energy: -0.103 local terms energy: -237.794031 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -62.539 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: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -543.058006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.058006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.058006 (E_RNA) where: Base-Base interactions energy: -338.669 where: short stacking energy: -167.164 Base-Backbone interact. energy: -2.177 local terms energy: -202.212618 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -43.917 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: 258 Temperature: 1.150000 Total energy: -552.380844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.380844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.380844 (E_RNA) where: Base-Base interactions energy: -354.181 where: short stacking energy: -162.992 Base-Backbone interact. energy: -1.333 local terms energy: -196.866289 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -45.623 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: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -411.740615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.740615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.740615 (E_RNA) where: Base-Base interactions energy: -241.372 where: short stacking energy: -124.989 Base-Backbone interact. energy: -0.529 local terms energy: -169.840087 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -21.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -235.564395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.564395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.564395 (E_RNA) where: Base-Base interactions energy: -112.829 where: short stacking energy: -77.783 Base-Backbone interact. energy: 1.289 local terms energy: -124.025167 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: 5.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -249.645403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.645403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.645403 (E_RNA) where: Base-Base interactions energy: -130.846 where: short stacking energy: -73.393 Base-Backbone interact. energy: -0.919 local terms energy: -117.881014 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: 1.350 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: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -199.248563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.248563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.248563 (E_RNA) where: Base-Base interactions energy: -58.871 where: short stacking energy: -51.919 Base-Backbone interact. energy: -0.578 local terms energy: -139.799964 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -6.606 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: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -779.680064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.680064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.680064 (E_RNA) where: Base-Base interactions energy: -520.529 where: short stacking energy: -234.129 Base-Backbone interact. energy: -0.367 local terms energy: -258.784022 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -42.124 tors. eta vs tors. theta energy: -74.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -699.267931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.267931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.267931 (E_RNA) where: Base-Base interactions energy: -458.451 where: short stacking energy: -191.494 Base-Backbone interact. energy: -2.277 local terms energy: -238.539930 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -55.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -698.057768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.057768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.057768 (E_RNA) where: Base-Base interactions energy: -469.118 where: short stacking energy: -193.913 Base-Backbone interact. energy: 0.099 local terms energy: -229.039319 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -59.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -646.923075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.923075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.923075 (E_RNA) where: Base-Base interactions energy: -429.238 where: short stacking energy: -204.044 Base-Backbone interact. energy: -0.129 local terms energy: -217.556525 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -55.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -534.233335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.233335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.233335 (E_RNA) where: Base-Base interactions energy: -342.391 where: short stacking energy: -166.057 Base-Backbone interact. energy: -1.042 local terms energy: -190.799989 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -48.071 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: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -552.898971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.898971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.898971 (E_RNA) where: Base-Base interactions energy: -358.844 where: short stacking energy: -169.208 Base-Backbone interact. energy: -1.334 local terms energy: -192.721054 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -451.191953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.191953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.191953 (E_RNA) where: Base-Base interactions energy: -274.821 where: short stacking energy: -138.300 Base-Backbone interact. energy: 0.627 local terms energy: -176.998119 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -245.546366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.546366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.546366 (E_RNA) where: Base-Base interactions energy: -96.756 where: short stacking energy: -79.482 Base-Backbone interact. energy: -1.542 local terms energy: -147.247847 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -13.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -244.399232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.399232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.399232 (E_RNA) where: Base-Base interactions energy: -117.042 where: short stacking energy: -66.419 Base-Backbone interact. energy: 0.473 local terms energy: -127.830164 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: 4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -188.662635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.662635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.662635 (E_RNA) where: Base-Base interactions energy: -68.763 where: short stacking energy: -59.333 Base-Backbone interact. energy: -1.454 local terms energy: -118.444824 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: 6.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -769.625662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.625662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.625662 (E_RNA) where: Base-Base interactions energy: -518.677 where: short stacking energy: -228.977 Base-Backbone interact. energy: -0.564 local terms energy: -250.384607 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -75.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -679.259743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.259743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.259743 (E_RNA) where: Base-Base interactions energy: -460.634 where: short stacking energy: -198.641 Base-Backbone interact. energy: -0.136 local terms energy: -218.489646 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -53.232 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: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -685.279368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.279368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.279368 (E_RNA) where: Base-Base interactions energy: -473.341 where: short stacking energy: -199.255 Base-Backbone interact. energy: -0.769 local terms energy: -211.169509 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -50.581 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -650.212777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.212777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.212777 (E_RNA) where: Base-Base interactions energy: -412.704 where: short stacking energy: -207.986 Base-Backbone interact. energy: -0.997 local terms energy: -236.511342 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -66.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -590.215840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.215840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.215840 (E_RNA) where: Base-Base interactions energy: -381.411 where: short stacking energy: -174.091 Base-Backbone interact. energy: -0.109 local terms energy: -208.695962 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -495.269028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.269028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.269028 (E_RNA) where: Base-Base interactions energy: -308.292 where: short stacking energy: -149.519 Base-Backbone interact. energy: -0.427 local terms energy: -186.550078 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -24.198 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: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -436.034713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.034713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.034713 (E_RNA) where: Base-Base interactions energy: -261.440 where: short stacking energy: -127.064 Base-Backbone interact. energy: 0.013 local terms energy: -174.607711 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -21.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -228.259373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.259373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.259373 (E_RNA) where: Base-Base interactions energy: -82.215 where: short stacking energy: -58.634 Base-Backbone interact. energy: -0.568 local terms energy: -145.475929 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -14.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -217.418126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.418126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.418126 (E_RNA) where: Base-Base interactions energy: -94.964 where: short stacking energy: -60.641 Base-Backbone interact. energy: -0.458 local terms energy: -121.995937 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: 5.157 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: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -211.643246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.643246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.643246 (E_RNA) where: Base-Base interactions energy: -85.655 where: short stacking energy: -57.228 Base-Backbone interact. energy: -1.281 local terms energy: -124.706850 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: 7.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -777.114314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.114314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.114314 (E_RNA) where: Base-Base interactions energy: -539.192 where: short stacking energy: -232.166 Base-Backbone interact. energy: -0.836 local terms energy: -237.086119 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -72.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -734.176186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.176186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.176186 (E_RNA) where: Base-Base interactions energy: -498.833 where: short stacking energy: -198.937 Base-Backbone interact. energy: -0.867 local terms energy: -234.476366 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -59.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -697.491006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.491006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.491006 (E_RNA) where: Base-Base interactions energy: -476.741 where: short stacking energy: -186.707 Base-Backbone interact. energy: -1.636 local terms energy: -219.113788 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -650.559204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.559204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.559204 (E_RNA) where: Base-Base interactions energy: -430.815 where: short stacking energy: -199.991 Base-Backbone interact. energy: -0.347 local terms energy: -219.397306 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -58.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -577.421738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.421738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.421738 (E_RNA) where: Base-Base interactions energy: -367.554 where: short stacking energy: -186.983 Base-Backbone interact. energy: -0.086 local terms energy: -209.781827 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -61.831 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: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -495.367289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.367289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.367289 (E_RNA) where: Base-Base interactions energy: -299.877 where: short stacking energy: -140.392 Base-Backbone interact. energy: -0.436 local terms energy: -195.053893 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -438.122317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.122317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.122317 (E_RNA) where: Base-Base interactions energy: -258.477 where: short stacking energy: -152.495 Base-Backbone interact. energy: -0.968 local terms energy: -178.677584 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -255.709059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.709059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.709059 (E_RNA) where: Base-Base interactions energy: -114.152 where: short stacking energy: -74.984 Base-Backbone interact. energy: -1.074 local terms energy: -140.482215 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -10.112 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: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -210.753559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.753559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.753559 (E_RNA) where: Base-Base interactions energy: -89.680 where: short stacking energy: -69.730 Base-Backbone interact. energy: 3.450 local terms energy: -124.523850 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: 0.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -186.278275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.278275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.278275 (E_RNA) where: Base-Base interactions energy: -66.539 where: short stacking energy: -64.918 Base-Backbone interact. energy: -0.932 local terms energy: -118.807212 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: 5.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -772.543734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.543734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.543734 (E_RNA) where: Base-Base interactions energy: -522.415 where: short stacking energy: -225.374 Base-Backbone interact. energy: -1.969 local terms energy: -248.159576 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -74.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -738.631990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.631990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.631990 (E_RNA) where: Base-Base interactions energy: -507.152 where: short stacking energy: -215.744 Base-Backbone interact. energy: -1.019 local terms energy: -230.460620 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -30.847 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: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -673.784701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.784701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.784701 (E_RNA) where: Base-Base interactions energy: -438.406 where: short stacking energy: -212.309 Base-Backbone interact. energy: -0.679 local terms energy: -234.699167 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -69.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -716.926358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.926358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.926358 (E_RNA) where: Base-Base interactions energy: -483.821 where: short stacking energy: -194.136 Base-Backbone interact. energy: -1.792 local terms energy: -231.313428 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -56.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -573.469762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.469762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.469762 (E_RNA) where: Base-Base interactions energy: -371.385 where: short stacking energy: -186.657 Base-Backbone interact. energy: -1.005 local terms energy: -201.079366 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -56.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -531.514007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.514007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.514007 (E_RNA) where: Base-Base interactions energy: -332.116 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.995 local terms energy: -198.403023 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -449.231292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.231292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.231292 (E_RNA) where: Base-Base interactions energy: -262.987 where: short stacking energy: -133.197 Base-Backbone interact. energy: -0.450 local terms energy: -185.794365 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -33.899 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: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -244.669526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.669526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.669526 (E_RNA) where: Base-Base interactions energy: -99.142 where: short stacking energy: -87.546 Base-Backbone interact. energy: -0.132 local terms energy: -145.395609 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -4.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -243.160749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.160749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.160749 (E_RNA) where: Base-Base interactions energy: -102.594 where: short stacking energy: -65.483 Base-Backbone interact. energy: -0.706 local terms energy: -139.860672 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -4.102 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: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -224.204770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.204770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.204770 (E_RNA) where: Base-Base interactions energy: -103.411 where: short stacking energy: -55.196 Base-Backbone interact. energy: -1.432 local terms energy: -119.362013 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: 12.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -769.814070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.814070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.814070 (E_RNA) where: Base-Base interactions energy: -530.026 where: short stacking energy: -235.541 Base-Backbone interact. energy: 0.580 local terms energy: -240.367732 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -74.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -707.174668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.174668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.174668 (E_RNA) where: Base-Base interactions energy: -478.904 where: short stacking energy: -206.884 Base-Backbone interact. energy: -0.409 local terms energy: -227.862103 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -63.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -670.393472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.393472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.393472 (E_RNA) where: Base-Base interactions energy: -432.452 where: short stacking energy: -206.858 Base-Backbone interact. energy: -0.745 local terms energy: -237.196340 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -61.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -590.763873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.763873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.763873 (E_RNA) where: Base-Base interactions energy: -378.715 where: short stacking energy: -174.165 Base-Backbone interact. energy: -0.263 local terms energy: -211.786220 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -681.670166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.670166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.670166 (E_RNA) where: Base-Base interactions energy: -460.209 where: short stacking energy: -179.048 Base-Backbone interact. energy: -1.387 local terms energy: -220.073757 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -54.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -484.352968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.352968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.352968 (E_RNA) where: Base-Base interactions energy: -301.924 where: short stacking energy: -164.047 Base-Backbone interact. energy: 3.320 local terms energy: -185.749182 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -465.967083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.967083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.967083 (E_RNA) where: Base-Base interactions energy: -274.135 where: short stacking energy: -143.508 Base-Backbone interact. energy: -0.330 local terms energy: -191.502941 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -41.832 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: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -228.041381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.041381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.041381 (E_RNA) where: Base-Base interactions energy: -96.303 where: short stacking energy: -50.071 Base-Backbone interact. energy: 2.841 local terms energy: -134.580096 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -3.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -211.421328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.421328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.421328 (E_RNA) where: Base-Base interactions energy: -82.630 where: short stacking energy: -75.507 Base-Backbone interact. energy: 0.528 local terms energy: -129.319848 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -0.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -191.021207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.021207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.021207 (E_RNA) where: Base-Base interactions energy: -56.384 where: short stacking energy: -52.338 Base-Backbone interact. energy: 2.263 local terms energy: -136.900776 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: 9.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -744.088561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.088561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.088561 (E_RNA) where: Base-Base interactions energy: -510.040 where: short stacking energy: -228.618 Base-Backbone interact. energy: -1.011 local terms energy: -233.037265 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -65.075 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: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -728.366902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.366902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.366902 (E_RNA) where: Base-Base interactions energy: -490.150 where: short stacking energy: -209.377 Base-Backbone interact. energy: -0.741 local terms energy: -237.475946 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -65.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -674.836396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.836396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.836396 (E_RNA) where: Base-Base interactions energy: -447.657 where: short stacking energy: -222.638 Base-Backbone interact. energy: -1.519 local terms energy: -225.660423 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -65.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -600.558181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.558181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.558181 (E_RNA) where: Base-Base interactions energy: -376.057 where: short stacking energy: -175.689 Base-Backbone interact. energy: -1.932 local terms energy: -222.569852 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -653.624705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.624705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.624705 (E_RNA) where: Base-Base interactions energy: -451.593 where: short stacking energy: -193.313 Base-Backbone interact. energy: -0.704 local terms energy: -201.327775 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -56.285 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: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -491.084925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.084925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.084925 (E_RNA) where: Base-Base interactions energy: -299.018 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.568 local terms energy: -191.498649 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -452.141604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.141604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.141604 (E_RNA) where: Base-Base interactions energy: -274.549 where: short stacking energy: -137.447 Base-Backbone interact. energy: -0.206 local terms energy: -177.386039 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -235.367595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.367595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.367595 (E_RNA) where: Base-Base interactions energy: -81.208 where: short stacking energy: -74.529 Base-Backbone interact. energy: 0.124 local terms energy: -154.283381 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -1.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -213.220077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.220077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.220077 (E_RNA) where: Base-Base interactions energy: -70.011 where: short stacking energy: -54.841 Base-Backbone interact. energy: 0.286 local terms energy: -143.495575 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: 0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -189.303647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.303647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.303647 (E_RNA) where: Base-Base interactions energy: -55.079 where: short stacking energy: -52.263 Base-Backbone interact. energy: 0.298 local terms energy: -134.523241 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: 2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -757.857677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.857677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.857677 (E_RNA) where: Base-Base interactions energy: -505.109 where: short stacking energy: -217.684 Base-Backbone interact. energy: -1.607 local terms energy: -251.141342 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -73.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -746.234270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.234270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.234270 (E_RNA) where: Base-Base interactions energy: -499.337 where: short stacking energy: -208.151 Base-Backbone interact. energy: -1.284 local terms energy: -245.613717 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -64.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -674.411004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.411004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.411004 (E_RNA) where: Base-Base interactions energy: -440.331 where: short stacking energy: -220.947 Base-Backbone interact. energy: -2.135 local terms energy: -231.945752 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -50.368 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -70.176 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: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -600.504340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.504340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.504340 (E_RNA) where: Base-Base interactions energy: -394.050 where: short stacking energy: -178.531 Base-Backbone interact. energy: 0.357 local terms energy: -206.811233 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -636.085093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.085093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.085093 (E_RNA) where: Base-Base interactions energy: -409.639 where: short stacking energy: -194.802 Base-Backbone interact. energy: -0.973 local terms energy: -225.472401 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -58.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -490.556005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.556005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.556005 (E_RNA) where: Base-Base interactions energy: -311.321 where: short stacking energy: -155.932 Base-Backbone interact. energy: -2.021 local terms energy: -177.214316 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -34.213 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: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -411.766785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.766785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.766785 (E_RNA) where: Base-Base interactions energy: -244.508 where: short stacking energy: -109.935 Base-Backbone interact. energy: -1.457 local terms energy: -165.802624 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -19.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -239.460114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.460114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.460114 (E_RNA) where: Base-Base interactions energy: -103.498 where: short stacking energy: -59.796 Base-Backbone interact. energy: -1.349 local terms energy: -134.612778 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -206.716256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.716256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.716256 (E_RNA) where: Base-Base interactions energy: -68.872 where: short stacking energy: -65.867 Base-Backbone interact. energy: -0.639 local terms energy: -137.204922 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -0.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -196.010847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.010847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.010847 (E_RNA) where: Base-Base interactions energy: -73.519 where: short stacking energy: -60.433 Base-Backbone interact. energy: -0.973 local terms energy: -121.517978 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: 6.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -775.467456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.467456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.467456 (E_RNA) where: Base-Base interactions energy: -523.394 where: short stacking energy: -240.171 Base-Backbone interact. energy: -1.059 local terms energy: -251.014359 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -72.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -734.368909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.368909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.368909 (E_RNA) where: Base-Base interactions energy: -504.581 where: short stacking energy: -211.774 Base-Backbone interact. energy: -1.012 local terms energy: -228.776131 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -65.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -669.082677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.082677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.082677 (E_RNA) where: Base-Base interactions energy: -443.559 where: short stacking energy: -209.742 Base-Backbone interact. energy: 3.436 local terms energy: -228.959452 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -63.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -589.855094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.855094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.855094 (E_RNA) where: Base-Base interactions energy: -395.057 where: short stacking energy: -171.477 Base-Backbone interact. energy: 1.650 local terms energy: -196.447449 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -627.590106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.590106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.590106 (E_RNA) where: Base-Base interactions energy: -426.872 where: short stacking energy: -208.100 Base-Backbone interact. energy: -0.500 local terms energy: -200.218124 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -57.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -501.506227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.506227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.506227 (E_RNA) where: Base-Base interactions energy: -302.661 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.545 local terms energy: -198.300249 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -416.037092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.037092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.037092 (E_RNA) where: Base-Base interactions energy: -241.835 where: short stacking energy: -131.464 Base-Backbone interact. energy: 2.329 local terms energy: -176.531119 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -209.836834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.836834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.836834 (E_RNA) where: Base-Base interactions energy: -59.266 where: short stacking energy: -52.520 Base-Backbone interact. energy: -1.199 local terms energy: -149.371395 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -210.764190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.764190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.764190 (E_RNA) where: Base-Base interactions energy: -80.822 where: short stacking energy: -68.609 Base-Backbone interact. energy: 0.379 local terms energy: -130.321702 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -2.101 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: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -185.556123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.556123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.556123 (E_RNA) where: Base-Base interactions energy: -63.543 where: short stacking energy: -48.265 Base-Backbone interact. energy: -0.350 local terms energy: -121.663339 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: 5.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -763.080771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.080771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.080771 (E_RNA) where: Base-Base interactions energy: -515.577 where: short stacking energy: -244.250 Base-Backbone interact. energy: 5.432 local terms energy: -252.936203 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -54.239 flat angles P-C4'-P energy: -39.377 tors. eta vs tors. theta energy: -71.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -742.872477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.872477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.872477 (E_RNA) where: Base-Base interactions energy: -508.182 where: short stacking energy: -230.296 Base-Backbone interact. energy: 0.066 local terms energy: -234.757135 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -64.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -684.303736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.303736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.303736 (E_RNA) where: Base-Base interactions energy: -441.313 where: short stacking energy: -196.021 Base-Backbone interact. energy: -0.929 local terms energy: -242.062115 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -66.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -654.642562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.642562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.642562 (E_RNA) where: Base-Base interactions energy: -431.592 where: short stacking energy: -197.690 Base-Backbone interact. energy: -1.577 local terms energy: -221.473491 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -57.428 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: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -590.241981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.241981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.241981 (E_RNA) where: Base-Base interactions energy: -391.279 where: short stacking energy: -173.057 Base-Backbone interact. energy: -0.268 local terms energy: -198.695577 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -58.686 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: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -483.379374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.379374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.379374 (E_RNA) where: Base-Base interactions energy: -296.739 where: short stacking energy: -137.235 Base-Backbone interact. energy: -0.903 local terms energy: -185.736674 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -32.106 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: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -401.481346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.481346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.481346 (E_RNA) where: Base-Base interactions energy: -227.044 where: short stacking energy: -117.775 Base-Backbone interact. energy: -0.720 local terms energy: -173.716976 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -27.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -245.013960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.013960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.013960 (E_RNA) where: Base-Base interactions energy: -94.286 where: short stacking energy: -77.775 Base-Backbone interact. energy: 1.331 local terms energy: -152.058505 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -3.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -210.539049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.539049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.539049 (E_RNA) where: Base-Base interactions energy: -72.205 where: short stacking energy: -54.997 Base-Backbone interact. energy: 1.640 local terms energy: -139.974116 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: 7.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -184.703066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.703066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.703066 (E_RNA) where: Base-Base interactions energy: -79.540 where: short stacking energy: -66.823 Base-Backbone interact. energy: -1.149 local terms energy: -104.014475 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: 15.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -771.782464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.782464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.782464 (E_RNA) where: Base-Base interactions energy: -521.849 where: short stacking energy: -241.844 Base-Backbone interact. energy: -1.138 local terms energy: -248.795463 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -75.669 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: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -709.648831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.648831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.648831 (E_RNA) where: Base-Base interactions energy: -469.386 where: short stacking energy: -201.111 Base-Backbone interact. energy: -0.565 local terms energy: -239.698095 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -67.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -678.585269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.585269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.585269 (E_RNA) where: Base-Base interactions energy: -453.813 where: short stacking energy: -194.029 Base-Backbone interact. energy: -1.094 local terms energy: -223.677968 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -54.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -679.293029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.293029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.293029 (E_RNA) where: Base-Base interactions energy: -446.886 where: short stacking energy: -219.342 Base-Backbone interact. energy: -0.915 local terms energy: -231.491861 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -70.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -561.465701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.465701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.465701 (E_RNA) where: Base-Base interactions energy: -363.116 where: short stacking energy: -170.433 Base-Backbone interact. energy: -0.178 local terms energy: -198.171912 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -467.216712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.216712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.216712 (E_RNA) where: Base-Base interactions energy: -301.887 where: short stacking energy: -150.019 Base-Backbone interact. energy: -0.305 local terms energy: -165.024859 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -421.113186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.113186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.113186 (E_RNA) where: Base-Base interactions energy: -243.192 where: short stacking energy: -132.524 Base-Backbone interact. energy: -0.763 local terms energy: -177.157664 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -30.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -221.856985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.856985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.856985 (E_RNA) where: Base-Base interactions energy: -81.818 where: short stacking energy: -58.348 Base-Backbone interact. energy: 2.583 local terms energy: -142.622463 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: 1.643 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: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -207.420349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.420349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.420349 (E_RNA) where: Base-Base interactions energy: -91.777 where: short stacking energy: -77.257 Base-Backbone interact. energy: 0.600 local terms energy: -116.243063 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -201.303957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.303957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.303957 (E_RNA) where: Base-Base interactions energy: -66.052 where: short stacking energy: -61.374 Base-Backbone interact. energy: -0.560 local terms energy: -134.691280 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -777.068762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.068762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.068762 (E_RNA) where: Base-Base interactions energy: -513.328 where: short stacking energy: -236.185 Base-Backbone interact. energy: -2.069 local terms energy: -261.671458 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -39.232 tors. eta vs tors. theta energy: -72.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -721.139839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.139839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.139839 (E_RNA) where: Base-Base interactions energy: -487.022 where: short stacking energy: -204.603 Base-Backbone interact. energy: -0.390 local terms energy: -233.727993 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -61.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -675.707711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.707711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.707711 (E_RNA) where: Base-Base interactions energy: -455.301 where: short stacking energy: -198.684 Base-Backbone interact. energy: 0.341 local terms energy: -220.747580 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -54.859 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: 269 Temperature: 1.050000 Total energy: -647.419520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.419520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.419520 (E_RNA) where: Base-Base interactions energy: -408.272 where: short stacking energy: -185.949 Base-Backbone interact. energy: -0.137 local terms energy: -239.010360 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -53.397 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: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -596.393082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.393082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.393082 (E_RNA) where: Base-Base interactions energy: -378.813 where: short stacking energy: -181.043 Base-Backbone interact. energy: 0.485 local terms energy: -218.065042 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -480.365076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.365076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.365076 (E_RNA) where: Base-Base interactions energy: -293.913 where: short stacking energy: -147.319 Base-Backbone interact. energy: -0.469 local terms energy: -185.982586 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -34.085 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: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -422.756044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.756044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.756044 (E_RNA) where: Base-Base interactions energy: -249.220 where: short stacking energy: -134.577 Base-Backbone interact. energy: -0.888 local terms energy: -172.647725 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -231.917748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.917748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.917748 (E_RNA) where: Base-Base interactions energy: -90.638 where: short stacking energy: -75.108 Base-Backbone interact. energy: -0.363 local terms energy: -140.916366 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: 0.919 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: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -218.092130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.092130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.092130 (E_RNA) where: Base-Base interactions energy: -90.920 where: short stacking energy: -65.768 Base-Backbone interact. energy: 0.300 local terms energy: -127.472221 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: 0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -176.556196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.556196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.556196 (E_RNA) where: Base-Base interactions energy: -62.214 where: short stacking energy: -48.757 Base-Backbone interact. energy: -1.006 local terms energy: -113.336416 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: 11.673 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: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -779.806039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.806039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.806039 (E_RNA) where: Base-Base interactions energy: -519.161 where: short stacking energy: -229.142 Base-Backbone interact. energy: -1.079 local terms energy: -259.566385 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -74.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -711.100288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.100288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.100288 (E_RNA) where: Base-Base interactions energy: -470.038 where: short stacking energy: -194.788 Base-Backbone interact. energy: -0.691 local terms energy: -240.371029 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -62.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -669.988168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.988168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.988168 (E_RNA) where: Base-Base interactions energy: -445.943 where: short stacking energy: -198.604 Base-Backbone interact. energy: -0.600 local terms energy: -223.445471 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -63.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -668.383372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.383372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.383372 (E_RNA) where: Base-Base interactions energy: -440.716 where: short stacking energy: -213.475 Base-Backbone interact. energy: -0.825 local terms energy: -226.842317 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -66.127 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: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -601.385876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.385876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.385876 (E_RNA) where: Base-Base interactions energy: -399.777 where: short stacking energy: -198.116 Base-Backbone interact. energy: -1.131 local terms energy: -200.478056 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -57.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -491.651248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.651248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.651248 (E_RNA) where: Base-Base interactions energy: -300.074 where: short stacking energy: -158.425 Base-Backbone interact. energy: -0.292 local terms energy: -191.284948 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -420.968543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.968543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.968543 (E_RNA) where: Base-Base interactions energy: -239.488 where: short stacking energy: -123.166 Base-Backbone interact. energy: -1.223 local terms energy: -180.257985 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -30.665 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: 270 Temperature: 1.250000 Total energy: -226.774475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.774475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.774475 (E_RNA) where: Base-Base interactions energy: -78.902 where: short stacking energy: -65.498 Base-Backbone interact. energy: 0.020 local terms energy: -147.892643 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -2.956 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: 270 Temperature: 1.300000 Total energy: -232.513236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.513236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.513236 (E_RNA) where: Base-Base interactions energy: -105.810 where: short stacking energy: -60.329 Base-Backbone interact. energy: 0.203 local terms energy: -126.905840 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: 6.378 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: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -200.349858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.349858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.349858 (E_RNA) where: Base-Base interactions energy: -95.970 where: short stacking energy: -61.806 Base-Backbone interact. energy: 0.017 local terms energy: -104.397451 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: 5.049 tors. eta vs tors. theta energy: 1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -776.622799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.622799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.622799 (E_RNA) where: Base-Base interactions energy: -516.108 where: short stacking energy: -224.116 Base-Backbone interact. energy: -0.078 local terms energy: -260.437357 where: bonds (distance) C4'-P energy: -52.108 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -42.603 tors. eta vs tors. theta energy: -71.066 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: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -720.330517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.330517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.330517 (E_RNA) where: Base-Base interactions energy: -480.136 where: short stacking energy: -205.411 Base-Backbone interact. energy: -1.685 local terms energy: -238.509360 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -62.260 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: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -665.648169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.648169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.648169 (E_RNA) where: Base-Base interactions energy: -442.745 where: short stacking energy: -189.862 Base-Backbone interact. energy: -1.338 local terms energy: -221.564879 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -672.357134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.357134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.357134 (E_RNA) where: Base-Base interactions energy: -447.316 where: short stacking energy: -217.117 Base-Backbone interact. energy: -1.063 local terms energy: -223.978206 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -66.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -592.906485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.906485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.906485 (E_RNA) where: Base-Base interactions energy: -390.939 where: short stacking energy: -175.299 Base-Backbone interact. energy: 0.274 local terms energy: -202.241200 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -465.216202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.216202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.216202 (E_RNA) where: Base-Base interactions energy: -278.704 where: short stacking energy: -153.905 Base-Backbone interact. energy: 0.670 local terms energy: -187.181677 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -44.279 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: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -415.303912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.303912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.303912 (E_RNA) where: Base-Base interactions energy: -254.611 where: short stacking energy: -97.856 Base-Backbone interact. energy: 0.918 local terms energy: -161.610703 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -13.993 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: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -243.199277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.199277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.199277 (E_RNA) where: Base-Base interactions energy: -95.637 where: short stacking energy: -94.813 Base-Backbone interact. energy: -1.106 local terms energy: -146.456219 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -1.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -204.053655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.053655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.053655 (E_RNA) where: Base-Base interactions energy: -82.978 where: short stacking energy: -67.720 Base-Backbone interact. energy: -1.689 local terms energy: -119.386608 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: 1.242 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: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -202.636988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.636988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.636988 (E_RNA) where: Base-Base interactions energy: -71.199 where: short stacking energy: -70.479 Base-Backbone interact. energy: -0.836 local terms energy: -130.602697 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: 1.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -771.991740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.991740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.991740 (E_RNA) where: Base-Base interactions energy: -525.329 where: short stacking energy: -235.210 Base-Backbone interact. energy: -2.165 local terms energy: -244.498414 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -73.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -746.382551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.382551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.382551 (E_RNA) where: Base-Base interactions energy: -505.075 where: short stacking energy: -213.926 Base-Backbone interact. energy: -0.287 local terms energy: -241.020956 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -65.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -694.892162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.892162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.892162 (E_RNA) where: Base-Base interactions energy: -454.215 where: short stacking energy: -201.590 Base-Backbone interact. energy: -1.526 local terms energy: -239.151500 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -75.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -646.742227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.742227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.742227 (E_RNA) where: Base-Base interactions energy: -435.182 where: short stacking energy: -185.543 Base-Backbone interact. energy: -0.802 local terms energy: -210.757932 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -586.643440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.643440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.643440 (E_RNA) where: Base-Base interactions energy: -386.576 where: short stacking energy: -181.969 Base-Backbone interact. energy: -0.481 local terms energy: -199.586314 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -468.494225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.494225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.494225 (E_RNA) where: Base-Base interactions energy: -290.015 where: short stacking energy: -134.267 Base-Backbone interact. energy: -1.176 local terms energy: -177.303321 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -398.557652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.557652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.557652 (E_RNA) where: Base-Base interactions energy: -241.211 where: short stacking energy: -128.987 Base-Backbone interact. energy: -1.949 local terms energy: -155.397634 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -23.553 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: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -231.076565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.076565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.076565 (E_RNA) where: Base-Base interactions energy: -106.450 where: short stacking energy: -68.803 Base-Backbone interact. energy: 0.902 local terms energy: -125.528796 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -6.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -207.912700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.912700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.912700 (E_RNA) where: Base-Base interactions energy: -70.108 where: short stacking energy: -70.502 Base-Backbone interact. energy: 1.557 local terms energy: -139.361941 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -194.161814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.161814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.161814 (E_RNA) where: Base-Base interactions energy: -57.219 where: short stacking energy: -54.523 Base-Backbone interact. energy: -0.661 local terms energy: -136.281418 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -2.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -761.394567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.394567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.394567 (E_RNA) where: Base-Base interactions energy: -529.161 where: short stacking energy: -241.568 Base-Backbone interact. energy: 0.170 local terms energy: -232.403772 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -70.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -748.953153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.953153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.953153 (E_RNA) where: Base-Base interactions energy: -504.509 where: short stacking energy: -211.797 Base-Backbone interact. energy: -1.084 local terms energy: -243.360028 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -51.117 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -60.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -705.262271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.262271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.262271 (E_RNA) where: Base-Base interactions energy: -467.911 where: short stacking energy: -231.388 Base-Backbone interact. energy: -0.656 local terms energy: -236.695209 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -69.390 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: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -632.603910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.603910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.603910 (E_RNA) where: Base-Base interactions energy: -427.423 where: short stacking energy: -179.011 Base-Backbone interact. energy: -1.575 local terms energy: -203.606420 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -578.940688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.940688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.940688 (E_RNA) where: Base-Base interactions energy: -373.165 where: short stacking energy: -172.109 Base-Backbone interact. energy: -0.647 local terms energy: -205.128452 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -54.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -443.060979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.060979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.060979 (E_RNA) where: Base-Base interactions energy: -275.049 where: short stacking energy: -131.828 Base-Backbone interact. energy: -0.316 local terms energy: -167.696429 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -22.687 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: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -388.804102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.804102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.804102 (E_RNA) where: Base-Base interactions energy: -218.024 where: short stacking energy: -115.799 Base-Backbone interact. energy: -1.324 local terms energy: -169.456142 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -21.714 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: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -244.336431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.336431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.336431 (E_RNA) where: Base-Base interactions energy: -90.323 where: short stacking energy: -69.975 Base-Backbone interact. energy: -1.239 local terms energy: -152.774418 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -8.338 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: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -203.540988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.540988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.540988 (E_RNA) where: Base-Base interactions energy: -78.273 where: short stacking energy: -67.870 Base-Backbone interact. energy: -0.178 local terms energy: -125.090010 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -3.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -198.718518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.718518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.718518 (E_RNA) where: Base-Base interactions energy: -80.978 where: short stacking energy: -58.972 Base-Backbone interact. energy: -1.561 local terms energy: -116.179373 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: 0.887 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: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -765.632226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.632226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.632226 (E_RNA) where: Base-Base interactions energy: -521.534 where: short stacking energy: -214.821 Base-Backbone interact. energy: -2.373 local terms energy: -241.724803 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -69.220 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: 274 Temperature: 0.950000 Total energy: -739.589264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.589264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.589264 (E_RNA) where: Base-Base interactions energy: -505.879 where: short stacking energy: -220.099 Base-Backbone interact. energy: -0.090 local terms energy: -233.620325 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -68.109 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: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -692.031445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.031445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.031445 (E_RNA) where: Base-Base interactions energy: -463.585 where: short stacking energy: -215.712 Base-Backbone interact. energy: -2.163 local terms energy: -226.283921 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -63.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -656.310398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.310398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.310398 (E_RNA) where: Base-Base interactions energy: -444.909 where: short stacking energy: -190.885 Base-Backbone interact. energy: -1.297 local terms energy: -210.104589 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -55.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -582.090843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.090843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.090843 (E_RNA) where: Base-Base interactions energy: -353.700 where: short stacking energy: -167.626 Base-Backbone interact. energy: -0.755 local terms energy: -227.635200 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -53.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -465.731951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.731951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.731951 (E_RNA) where: Base-Base interactions energy: -287.999 where: short stacking energy: -145.003 Base-Backbone interact. energy: -0.557 local terms energy: -177.176060 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -377.262305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.262305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.262305 (E_RNA) where: Base-Base interactions energy: -230.016 where: short stacking energy: -121.587 Base-Backbone interact. energy: 0.124 local terms energy: -147.370133 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -231.160975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.160975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.160975 (E_RNA) where: Base-Base interactions energy: -93.188 where: short stacking energy: -63.542 Base-Backbone interact. energy: 3.145 local terms energy: -141.118474 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -4.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -224.561860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.561860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.561860 (E_RNA) where: Base-Base interactions energy: -94.911 where: short stacking energy: -71.615 Base-Backbone interact. energy: -1.416 local terms energy: -128.234555 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -2.290 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: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -204.081485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.081485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.081485 (E_RNA) where: Base-Base interactions energy: -76.518 where: short stacking energy: -63.753 Base-Backbone interact. energy: -0.523 local terms energy: -127.040969 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -5.218 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -777.865381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.865381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.865381 (E_RNA) where: Base-Base interactions energy: -528.552 where: short stacking energy: -228.645 Base-Backbone interact. energy: -2.502 local terms energy: -246.810884 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -69.275 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: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -730.303245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.303245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.303245 (E_RNA) where: Base-Base interactions energy: -497.077 where: short stacking energy: -193.884 Base-Backbone interact. energy: -0.869 local terms energy: -232.356921 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -59.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -692.303418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.303418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.303418 (E_RNA) where: Base-Base interactions energy: -456.292 where: short stacking energy: -214.396 Base-Backbone interact. energy: -0.582 local terms energy: -235.429371 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -28.775 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: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -649.010094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.010094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.010094 (E_RNA) where: Base-Base interactions energy: -432.616 where: short stacking energy: -183.761 Base-Backbone interact. energy: -1.258 local terms energy: -215.136483 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -51.605 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: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -568.244468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.244468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.244468 (E_RNA) where: Base-Base interactions energy: -367.888 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.211 local terms energy: -200.146031 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -54.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -460.656515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.656515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.656515 (E_RNA) where: Base-Base interactions energy: -278.473 where: short stacking energy: -151.348 Base-Backbone interact. energy: -2.206 local terms energy: -179.977132 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -353.754282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.754282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.754282 (E_RNA) where: Base-Base interactions energy: -203.049 where: short stacking energy: -105.787 Base-Backbone interact. energy: -1.286 local terms energy: -149.419145 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -230.213935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.213935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.213935 (E_RNA) where: Base-Base interactions energy: -98.639 where: short stacking energy: -85.683 Base-Backbone interact. energy: 3.554 local terms energy: -135.129536 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: 0.093 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: 275 Temperature: 1.300000 Total energy: -217.973709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.973709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.973709 (E_RNA) where: Base-Base interactions energy: -90.642 where: short stacking energy: -81.606 Base-Backbone interact. energy: 0.304 local terms energy: -127.635533 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: 5.253 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: 275 Temperature: 1.350000 Total energy: -225.890083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.890083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.890083 (E_RNA) where: Base-Base interactions energy: -110.654 where: short stacking energy: -69.999 Base-Backbone interact. energy: -1.181 local terms energy: -114.055243 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: 5.794 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: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -783.216671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.216671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.216671 (E_RNA) where: Base-Base interactions energy: -547.508 where: short stacking energy: -229.207 Base-Backbone interact. energy: -0.718 local terms energy: -234.990240 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -70.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -724.241150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.241150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.241150 (E_RNA) where: Base-Base interactions energy: -484.906 where: short stacking energy: -215.845 Base-Backbone interact. energy: -0.286 local terms energy: -239.049866 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -40.850 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: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -696.669369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.669369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.669369 (E_RNA) where: Base-Base interactions energy: -453.721 where: short stacking energy: -216.570 Base-Backbone interact. energy: -2.664 local terms energy: -240.284925 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -71.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -664.528305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.528305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.528305 (E_RNA) where: Base-Base interactions energy: -458.080 where: short stacking energy: -194.794 Base-Backbone interact. energy: -1.743 local terms energy: -204.705260 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -53.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -590.817895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.817895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.817895 (E_RNA) where: Base-Base interactions energy: -381.278 where: short stacking energy: -181.177 Base-Backbone interact. energy: -0.189 local terms energy: -209.350906 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -464.161308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.161308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.161308 (E_RNA) where: Base-Base interactions energy: -267.745 where: short stacking energy: -137.414 Base-Backbone interact. energy: -0.867 local terms energy: -195.549990 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -386.945129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.945129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.945129 (E_RNA) where: Base-Base interactions energy: -218.243 where: short stacking energy: -123.988 Base-Backbone interact. energy: 0.218 local terms energy: -168.920350 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -30.457 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: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -246.064664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.064664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.064664 (E_RNA) where: Base-Base interactions energy: -118.417 where: short stacking energy: -72.953 Base-Backbone interact. energy: -0.198 local terms energy: -127.449836 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -2.130 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: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -207.740619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.740619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.740619 (E_RNA) where: Base-Base interactions energy: -75.047 where: short stacking energy: -75.047 Base-Backbone interact. energy: -0.354 local terms energy: -132.339737 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: 0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -201.375824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.375824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.375824 (E_RNA) where: Base-Base interactions energy: -85.201 where: short stacking energy: -56.262 Base-Backbone interact. energy: 1.033 local terms energy: -117.207991 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: 4.194 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: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -783.088432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.088432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.088432 (E_RNA) where: Base-Base interactions energy: -535.464 where: short stacking energy: -218.998 Base-Backbone interact. energy: -1.698 local terms energy: -245.927120 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -42.713 tors. eta vs tors. theta energy: -72.734 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: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -716.782543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.782543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.782543 (E_RNA) where: Base-Base interactions energy: -481.404 where: short stacking energy: -236.840 Base-Backbone interact. energy: -0.487 local terms energy: -234.891879 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -66.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -702.649439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.649439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.649439 (E_RNA) where: Base-Base interactions energy: -492.488 where: short stacking energy: -200.881 Base-Backbone interact. energy: -0.484 local terms energy: -209.677142 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -56.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -667.595292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.595292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.595292 (E_RNA) where: Base-Base interactions energy: -440.001 where: short stacking energy: -186.741 Base-Backbone interact. energy: -0.780 local terms energy: -226.814234 where: bonds (distance) C4'-P energy: -50.019 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -57.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -588.768518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.768518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.768518 (E_RNA) where: Base-Base interactions energy: -367.452 where: short stacking energy: -170.182 Base-Backbone interact. energy: -0.881 local terms energy: -220.435194 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -55.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -449.637390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.637390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.637390 (E_RNA) where: Base-Base interactions energy: -267.441 where: short stacking energy: -148.447 Base-Backbone interact. energy: 0.485 local terms energy: -182.681409 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -30.148 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: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -380.965602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.965602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.965602 (E_RNA) where: Base-Base interactions energy: -217.207 where: short stacking energy: -119.558 Base-Backbone interact. energy: 2.152 local terms energy: -165.911008 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -21.590 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: 277 Temperature: 1.250000 Total energy: -247.643455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.643455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.643455 (E_RNA) where: Base-Base interactions energy: -100.579 where: short stacking energy: -76.333 Base-Backbone interact. energy: -1.963 local terms energy: -145.101298 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -2.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -213.302691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.302691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.302691 (E_RNA) where: Base-Base interactions energy: -85.009 where: short stacking energy: -61.407 Base-Backbone interact. energy: -1.091 local terms energy: -127.202986 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: 0.523 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: 277 Temperature: 1.350000 Total energy: -202.875380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.875380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.875380 (E_RNA) where: Base-Base interactions energy: -60.324 where: short stacking energy: -46.230 Base-Backbone interact. energy: -0.275 local terms energy: -142.276312 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -23.017 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: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -770.477031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.477031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.477031 (E_RNA) where: Base-Base interactions energy: -523.464 where: short stacking energy: -232.447 Base-Backbone interact. energy: -2.858 local terms energy: -244.155216 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -68.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -683.457643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.457643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.457643 (E_RNA) where: Base-Base interactions energy: -445.332 where: short stacking energy: -201.348 Base-Backbone interact. energy: 0.205 local terms energy: -238.330723 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -63.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -706.631570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.631570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.631570 (E_RNA) where: Base-Base interactions energy: -479.720 where: short stacking energy: -195.866 Base-Backbone interact. energy: -1.146 local terms energy: -225.764897 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -58.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -666.543757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.543757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.543757 (E_RNA) where: Base-Base interactions energy: -459.556 where: short stacking energy: -189.592 Base-Backbone interact. energy: -0.452 local terms energy: -206.535579 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -53.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -606.685830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.685830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.685830 (E_RNA) where: Base-Base interactions energy: -391.063 where: short stacking energy: -177.690 Base-Backbone interact. energy: 0.319 local terms energy: -215.942026 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -51.409 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: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -462.950038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.950038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.950038 (E_RNA) where: Base-Base interactions energy: -265.851 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.225 local terms energy: -196.874734 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -380.932521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.932521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.932521 (E_RNA) where: Base-Base interactions energy: -208.452 where: short stacking energy: -103.661 Base-Backbone interact. energy: -0.766 local terms energy: -171.714858 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -221.113042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.113042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.113042 (E_RNA) where: Base-Base interactions energy: -85.533 where: short stacking energy: -71.615 Base-Backbone interact. energy: 2.578 local terms energy: -138.158124 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -7.003 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: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -229.472924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.472924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.472924 (E_RNA) where: Base-Base interactions energy: -74.701 where: short stacking energy: -42.970 Base-Backbone interact. energy: -0.881 local terms energy: -153.890429 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -56.721 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: 3.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -198.793182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.793182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.793182 (E_RNA) where: Base-Base interactions energy: -74.321 where: short stacking energy: -63.680 Base-Backbone interact. energy: 0.669 local terms energy: -125.140398 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -780.811151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.811151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.811151 (E_RNA) where: Base-Base interactions energy: -525.289 where: short stacking energy: -232.932 Base-Backbone interact. energy: -0.787 local terms energy: -254.735080 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -42.917 tors. eta vs tors. theta energy: -71.236 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: 279 Temperature: 0.950000 Total energy: -728.851329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.851329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.851329 (E_RNA) where: Base-Base interactions energy: -496.429 where: short stacking energy: -206.878 Base-Backbone interact. energy: -0.698 local terms energy: -231.724432 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -55.404 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -60.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -684.603467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.603467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.603467 (E_RNA) where: Base-Base interactions energy: -444.931 where: short stacking energy: -193.559 Base-Backbone interact. energy: -1.024 local terms energy: -238.649192 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -64.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -620.556572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.556572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.556572 (E_RNA) where: Base-Base interactions energy: -412.694 where: short stacking energy: -194.041 Base-Backbone interact. energy: 3.048 local terms energy: -210.910519 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -58.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -658.912872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.912872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.912872 (E_RNA) where: Base-Base interactions energy: -439.053 where: short stacking energy: -191.757 Base-Backbone interact. energy: 3.189 local terms energy: -223.048919 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -450.046942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.046942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.046942 (E_RNA) where: Base-Base interactions energy: -274.419 where: short stacking energy: -128.275 Base-Backbone interact. energy: -1.231 local terms energy: -174.396820 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -27.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -388.990628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.990628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.990628 (E_RNA) where: Base-Base interactions energy: -213.389 where: short stacking energy: -115.204 Base-Backbone interact. energy: -1.566 local terms energy: -174.035414 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -235.882396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.882396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.882396 (E_RNA) where: Base-Base interactions energy: -85.612 where: short stacking energy: -62.789 Base-Backbone interact. energy: -1.296 local terms energy: -148.973626 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -200.903632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.903632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.903632 (E_RNA) where: Base-Base interactions energy: -81.326 where: short stacking energy: -66.024 Base-Backbone interact. energy: -0.743 local terms energy: -118.834337 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: 5.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -195.871433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.871433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.871433 (E_RNA) where: Base-Base interactions energy: -72.875 where: short stacking energy: -60.035 Base-Backbone interact. energy: -0.026 local terms energy: -122.970658 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: 7.344 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: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -772.526954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.526954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.526954 (E_RNA) where: Base-Base interactions energy: -518.517 where: short stacking energy: -243.549 Base-Backbone interact. energy: -1.104 local terms energy: -252.905089 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -70.580 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: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -719.520754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.520754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.520754 (E_RNA) where: Base-Base interactions energy: -472.143 where: short stacking energy: -207.872 Base-Backbone interact. energy: -0.295 local terms energy: -247.083134 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -63.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -685.516267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.516267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.516267 (E_RNA) where: Base-Base interactions energy: -461.913 where: short stacking energy: -206.112 Base-Backbone interact. energy: -3.041 local terms energy: -220.561932 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -61.929 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: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -616.281016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.281016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.281016 (E_RNA) where: Base-Base interactions energy: -399.455 where: short stacking energy: -193.372 Base-Backbone interact. energy: -0.417 local terms energy: -216.408723 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -57.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -608.177246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.177246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.177246 (E_RNA) where: Base-Base interactions energy: -406.605 where: short stacking energy: -177.852 Base-Backbone interact. energy: -1.743 local terms energy: -199.829708 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -451.789259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.789259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.789259 (E_RNA) where: Base-Base interactions energy: -258.887 where: short stacking energy: -153.308 Base-Backbone interact. energy: -0.609 local terms energy: -192.293626 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -32.466 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: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -374.633228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.633228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.633228 (E_RNA) where: Base-Base interactions energy: -223.361 where: short stacking energy: -110.638 Base-Backbone interact. energy: -1.000 local terms energy: -150.272138 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -17.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -225.828944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.828944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.828944 (E_RNA) where: Base-Base interactions energy: -86.397 where: short stacking energy: -61.000 Base-Backbone interact. energy: -0.083 local terms energy: -139.348196 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: 3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -224.392318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.392318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.392318 (E_RNA) where: Base-Base interactions energy: -81.945 where: short stacking energy: -81.474 Base-Backbone interact. energy: -0.767 local terms energy: -141.680463 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -8.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -195.653672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.653672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.653672 (E_RNA) where: Base-Base interactions energy: -64.522 where: short stacking energy: -58.519 Base-Backbone interact. energy: 0.105 local terms energy: -131.236429 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -11.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -775.487235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.487235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.487235 (E_RNA) where: Base-Base interactions energy: -507.090 where: short stacking energy: -229.031 Base-Backbone interact. energy: -1.718 local terms energy: -266.678798 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -45.667 tors. eta vs tors. theta energy: -67.054 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: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -727.921067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.921067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.921067 (E_RNA) where: Base-Base interactions energy: -489.299 where: short stacking energy: -210.259 Base-Backbone interact. energy: -1.970 local terms energy: -236.651692 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -61.270 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: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -692.937472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.937472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.937472 (E_RNA) where: Base-Base interactions energy: -463.465 where: short stacking energy: -208.568 Base-Backbone interact. energy: -1.450 local terms energy: -228.021722 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -65.142 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: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -639.602992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.602992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.602992 (E_RNA) where: Base-Base interactions energy: -417.056 where: short stacking energy: -187.362 Base-Backbone interact. energy: 3.443 local terms energy: -225.989686 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -58.813 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: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -607.039435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.039435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.039435 (E_RNA) where: Base-Base interactions energy: -398.511 where: short stacking energy: -188.991 Base-Backbone interact. energy: -0.496 local terms energy: -208.032412 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -31.929 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: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -395.618985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.618985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.618985 (E_RNA) where: Base-Base interactions energy: -217.327 where: short stacking energy: -115.396 Base-Backbone interact. energy: -0.529 local terms energy: -177.763483 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -450.301587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.301587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.301587 (E_RNA) where: Base-Base interactions energy: -264.679 where: short stacking energy: -123.586 Base-Backbone interact. energy: 0.351 local terms energy: -185.973051 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -29.630 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: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -226.281609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.281609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.281609 (E_RNA) where: Base-Base interactions energy: -72.225 where: short stacking energy: -66.899 Base-Backbone interact. energy: 0.252 local terms energy: -154.309068 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -22.525 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: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -218.168269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.168269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.168269 (E_RNA) where: Base-Base interactions energy: -82.869 where: short stacking energy: -73.736 Base-Backbone interact. energy: 1.570 local terms energy: -136.869222 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -208.247960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.247960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.247960 (E_RNA) where: Base-Base interactions energy: -95.932 where: short stacking energy: -52.900 Base-Backbone interact. energy: 0.510 local terms energy: -112.825296 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: 16.595 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: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -782.793212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.793212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.793212 (E_RNA) where: Base-Base interactions energy: -519.563 where: short stacking energy: -213.892 Base-Backbone interact. energy: 0.040 local terms energy: -263.269900 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -74.389 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: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -738.203427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.203427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.203427 (E_RNA) where: Base-Base interactions energy: -508.740 where: short stacking energy: -212.280 Base-Backbone interact. energy: 2.452 local terms energy: -231.914900 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -32.878 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: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -673.509388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.509388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.509388 (E_RNA) where: Base-Base interactions energy: -437.427 where: short stacking energy: -204.263 Base-Backbone interact. energy: -0.661 local terms energy: -235.421730 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -52.463 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -55.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -667.854591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.854591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.854591 (E_RNA) where: Base-Base interactions energy: -433.146 where: short stacking energy: -203.900 Base-Backbone interact. energy: -0.843 local terms energy: -233.865798 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -64.311 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: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -599.410574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.410574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.410574 (E_RNA) where: Base-Base interactions energy: -402.989 where: short stacking energy: -189.125 Base-Backbone interact. energy: -1.273 local terms energy: -195.148973 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -53.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -451.421183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.421183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.421183 (E_RNA) where: Base-Base interactions energy: -282.820 where: short stacking energy: -134.622 Base-Backbone interact. energy: 0.524 local terms energy: -169.125596 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -26.272 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: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -444.655573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.655573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.655573 (E_RNA) where: Base-Base interactions energy: -278.242 where: short stacking energy: -133.883 Base-Backbone interact. energy: 0.065 local terms energy: -166.478699 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -221.796547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.796547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.796547 (E_RNA) where: Base-Base interactions energy: -95.230 where: short stacking energy: -72.616 Base-Backbone interact. energy: -0.550 local terms energy: -126.016537 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -0.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -215.748309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.748309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.748309 (E_RNA) where: Base-Base interactions energy: -73.593 where: short stacking energy: -63.487 Base-Backbone interact. energy: -0.136 local terms energy: -142.019195 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: 5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -232.147746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.147746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.147746 (E_RNA) where: Base-Base interactions energy: -99.330 where: short stacking energy: -58.808 Base-Backbone interact. energy: -2.033 local terms energy: -130.784739 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: 6.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -754.828107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.828107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.828107 (E_RNA) where: Base-Base interactions energy: -512.108 where: short stacking energy: -220.237 Base-Backbone interact. energy: -1.158 local terms energy: -241.562406 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -34.433 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: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -717.557690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.557690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.557690 (E_RNA) where: Base-Base interactions energy: -479.191 where: short stacking energy: -203.211 Base-Backbone interact. energy: 0.799 local terms energy: -239.165471 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -62.921 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: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -688.849443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.849443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.849443 (E_RNA) where: Base-Base interactions energy: -448.149 where: short stacking energy: -203.615 Base-Backbone interact. energy: -1.664 local terms energy: -239.036710 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -65.873 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: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -649.698745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.698745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.698745 (E_RNA) where: Base-Base interactions energy: -429.181 where: short stacking energy: -194.564 Base-Backbone interact. energy: -0.217 local terms energy: -220.301530 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -56.816 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: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -591.184982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.184982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.184982 (E_RNA) where: Base-Base interactions energy: -375.396 where: short stacking energy: -175.211 Base-Backbone interact. energy: -0.730 local terms energy: -215.058658 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -52.770 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: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -474.432971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.432971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.432971 (E_RNA) where: Base-Base interactions energy: -288.169 where: short stacking energy: -137.222 Base-Backbone interact. energy: -1.938 local terms energy: -184.325849 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -32.723 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: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -425.727213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.727213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.727213 (E_RNA) where: Base-Base interactions energy: -253.528 where: short stacking energy: -136.823 Base-Backbone interact. energy: 3.582 local terms energy: -175.781143 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -243.285956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.285956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.285956 (E_RNA) where: Base-Base interactions energy: -91.692 where: short stacking energy: -75.342 Base-Backbone interact. energy: -2.370 local terms energy: -149.224306 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -9.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -210.038149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.038149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.038149 (E_RNA) where: Base-Base interactions energy: -73.548 where: short stacking energy: -66.667 Base-Backbone interact. energy: 1.736 local terms energy: -138.226333 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -3.729 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: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -214.429763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.429763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.429763 (E_RNA) where: Base-Base interactions energy: -96.596 where: short stacking energy: -92.168 Base-Backbone interact. energy: -0.541 local terms energy: -117.293081 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -5.923 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: 284 Temperature: 0.900000 Total energy: -768.020969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.020969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.020969 (E_RNA) where: Base-Base interactions energy: -510.684 where: short stacking energy: -209.371 Base-Backbone interact. energy: -1.601 local terms energy: -255.736396 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -70.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -713.099109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.099109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.099109 (E_RNA) where: Base-Base interactions energy: -485.685 where: short stacking energy: -214.034 Base-Backbone interact. energy: 0.166 local terms energy: -227.580456 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -53.156 flat angles P-C4'-P energy: -38.096 tors. eta vs tors. theta energy: -63.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -686.617019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.617019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.617019 (E_RNA) where: Base-Base interactions energy: -466.535 where: short stacking energy: -200.333 Base-Backbone interact. energy: -1.337 local terms energy: -218.745009 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -64.079 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: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -658.774624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.774624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.774624 (E_RNA) where: Base-Base interactions energy: -423.436 where: short stacking energy: -193.081 Base-Backbone interact. energy: 0.908 local terms energy: -236.246965 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -66.010 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: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -593.721088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.721088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.721088 (E_RNA) where: Base-Base interactions energy: -372.932 where: short stacking energy: -184.419 Base-Backbone interact. energy: -0.113 local terms energy: -220.676168 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -33.991 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: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -479.983809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.983809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.983809 (E_RNA) where: Base-Base interactions energy: -280.945 where: short stacking energy: -142.088 Base-Backbone interact. energy: -0.622 local terms energy: -198.416304 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -35.873 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: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -419.931560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.931560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.931560 (E_RNA) where: Base-Base interactions energy: -238.108 where: short stacking energy: -137.428 Base-Backbone interact. energy: -0.511 local terms energy: -181.311720 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -219.013348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.013348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.013348 (E_RNA) where: Base-Base interactions energy: -66.570 where: short stacking energy: -56.340 Base-Backbone interact. energy: -0.202 local terms energy: -152.241235 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -0.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -200.043190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.043190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.043190 (E_RNA) where: Base-Base interactions energy: -69.803 where: short stacking energy: -49.096 Base-Backbone interact. energy: 0.336 local terms energy: -130.576102 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: 6.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -201.047916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.047916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.047916 (E_RNA) where: Base-Base interactions energy: -89.881 where: short stacking energy: -68.559 Base-Backbone interact. energy: 0.937 local terms energy: -112.103964 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: 5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -787.058237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.058237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.058237 (E_RNA) where: Base-Base interactions energy: -550.115 where: short stacking energy: -227.370 Base-Backbone interact. energy: -2.167 local terms energy: -234.776357 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -51.989 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -74.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -727.408700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.408700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.408700 (E_RNA) where: Base-Base interactions energy: -500.151 where: short stacking energy: -214.027 Base-Backbone interact. energy: 1.343 local terms energy: -228.600248 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -63.225 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: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -690.024331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.024331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.024331 (E_RNA) where: Base-Base interactions energy: -471.142 where: short stacking energy: -201.692 Base-Backbone interact. energy: -1.620 local terms energy: -217.262382 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -59.468 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: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -644.544387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.544387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.544387 (E_RNA) where: Base-Base interactions energy: -429.147 where: short stacking energy: -199.899 Base-Backbone interact. energy: -2.263 local terms energy: -213.134206 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -56.441 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: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -601.312634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.312634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.312634 (E_RNA) where: Base-Base interactions energy: -383.204 where: short stacking energy: -171.310 Base-Backbone interact. energy: 0.824 local terms energy: -218.932938 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -452.236075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.236075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.236075 (E_RNA) where: Base-Base interactions energy: -274.850 where: short stacking energy: -137.789 Base-Backbone interact. energy: -0.406 local terms energy: -176.979840 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -438.806238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.806238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.806238 (E_RNA) where: Base-Base interactions energy: -251.443 where: short stacking energy: -132.045 Base-Backbone interact. energy: -0.548 local terms energy: -186.815879 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -229.620451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.620451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.620451 (E_RNA) where: Base-Base interactions energy: -81.269 where: short stacking energy: -73.624 Base-Backbone interact. energy: -0.408 local terms energy: -147.944064 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -2.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -204.869096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.869096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.869096 (E_RNA) where: Base-Base interactions energy: -75.535 where: short stacking energy: -63.892 Base-Backbone interact. energy: 0.728 local terms energy: -130.062150 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: 0.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -195.069546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.069546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.069546 (E_RNA) where: Base-Base interactions energy: -75.633 where: short stacking energy: -60.483 Base-Backbone interact. energy: 2.980 local terms energy: -122.415986 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: 2.193 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: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -775.842485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.842485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.842485 (E_RNA) where: Base-Base interactions energy: -527.634 where: short stacking energy: -217.502 Base-Backbone interact. energy: -0.285 local terms energy: -247.922750 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -69.875 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: 286 Temperature: 0.950000 Total energy: -713.451221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.451221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.451221 (E_RNA) where: Base-Base interactions energy: -480.771 where: short stacking energy: -205.349 Base-Backbone interact. energy: -0.687 local terms energy: -231.993005 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -38.139 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: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -705.654905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.654905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.654905 (E_RNA) where: Base-Base interactions energy: -469.164 where: short stacking energy: -202.570 Base-Backbone interact. energy: -2.481 local terms energy: -234.010081 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -66.368 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: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -653.219188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.219188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.219188 (E_RNA) where: Base-Base interactions energy: -422.565 where: short stacking energy: -206.228 Base-Backbone interact. energy: -0.170 local terms energy: -230.484570 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -61.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -584.598818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.598818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.598818 (E_RNA) where: Base-Base interactions energy: -383.069 where: short stacking energy: -176.438 Base-Backbone interact. energy: -0.760 local terms energy: -200.769676 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -38.778 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: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -435.403361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.403361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.403361 (E_RNA) where: Base-Base interactions energy: -237.151 where: short stacking energy: -115.277 Base-Backbone interact. energy: -2.695 local terms energy: -195.557661 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -29.234 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: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -449.310793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.310793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.310793 (E_RNA) where: Base-Base interactions energy: -268.555 where: short stacking energy: -151.614 Base-Backbone interact. energy: -0.257 local terms energy: -180.499045 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -37.401 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: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -238.637502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.637502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.637502 (E_RNA) where: Base-Base interactions energy: -106.939 where: short stacking energy: -99.695 Base-Backbone interact. energy: -1.918 local terms energy: -129.780232 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -16.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -230.919002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.919002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.919002 (E_RNA) where: Base-Base interactions energy: -108.843 where: short stacking energy: -54.700 Base-Backbone interact. energy: 5.891 local terms energy: -127.967185 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: 1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -194.751931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.751931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.751931 (E_RNA) where: Base-Base interactions energy: -65.227 where: short stacking energy: -65.227 Base-Backbone interact. energy: -0.981 local terms energy: -128.544241 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -1.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -770.703980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.703980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.703980 (E_RNA) where: Base-Base interactions energy: -521.054 where: short stacking energy: -227.119 Base-Backbone interact. energy: 0.223 local terms energy: -249.872582 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -75.128 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: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -710.643904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.643904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.643904 (E_RNA) where: Base-Base interactions energy: -476.545 where: short stacking energy: -211.858 Base-Backbone interact. energy: 3.365 local terms energy: -237.463197 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -66.312 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: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -687.328814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.328814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.328814 (E_RNA) where: Base-Base interactions energy: -460.467 where: short stacking energy: -198.382 Base-Backbone interact. energy: 0.699 local terms energy: -227.560681 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -55.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -618.138836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.138836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.138836 (E_RNA) where: Base-Base interactions energy: -391.015 where: short stacking energy: -180.143 Base-Backbone interact. energy: -1.645 local terms energy: -225.478903 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -631.819187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.819187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.819187 (E_RNA) where: Base-Base interactions energy: -423.624 where: short stacking energy: -210.190 Base-Backbone interact. energy: -0.703 local terms energy: -207.491604 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -64.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -481.108652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.108652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.108652 (E_RNA) where: Base-Base interactions energy: -295.221 where: short stacking energy: -147.440 Base-Backbone interact. energy: -0.761 local terms energy: -185.126820 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -37.151 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: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -423.647054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.647054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.647054 (E_RNA) where: Base-Base interactions energy: -254.384 where: short stacking energy: -122.766 Base-Backbone interact. energy: 0.062 local terms energy: -169.325943 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -25.513 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: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -244.204937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.204937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.204937 (E_RNA) where: Base-Base interactions energy: -100.858 where: short stacking energy: -80.791 Base-Backbone interact. energy: -0.579 local terms energy: -142.767858 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -16.615 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: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -215.958105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.958105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.958105 (E_RNA) where: Base-Base interactions energy: -94.525 where: short stacking energy: -63.450 Base-Backbone interact. energy: 5.504 local terms energy: -126.936989 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: 0.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -196.292425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.292425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.292425 (E_RNA) where: Base-Base interactions energy: -69.121 where: short stacking energy: -52.478 Base-Backbone interact. energy: -1.953 local terms energy: -125.218105 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -3.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -772.467657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.467657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.467657 (E_RNA) where: Base-Base interactions energy: -518.429 where: short stacking energy: -217.154 Base-Backbone interact. energy: -0.579 local terms energy: -253.459205 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -51.586 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -69.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -709.514085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.514085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.514085 (E_RNA) where: Base-Base interactions energy: -479.252 where: short stacking energy: -202.087 Base-Backbone interact. energy: -0.875 local terms energy: -229.386162 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -60.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -706.743810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.743810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.743810 (E_RNA) where: Base-Base interactions energy: -478.924 where: short stacking energy: -190.438 Base-Backbone interact. energy: -0.640 local terms energy: -227.180173 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -60.808 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: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -608.229105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.229105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.229105 (E_RNA) where: Base-Base interactions energy: -399.200 where: short stacking energy: -179.924 Base-Backbone interact. energy: 2.381 local terms energy: -211.409410 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -27.369 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: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -636.252650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.252650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.252650 (E_RNA) where: Base-Base interactions energy: -419.569 where: short stacking energy: -193.425 Base-Backbone interact. energy: 1.284 local terms energy: -217.967391 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -61.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -512.851414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.851414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.851414 (E_RNA) where: Base-Base interactions energy: -338.984 where: short stacking energy: -146.658 Base-Backbone interact. energy: 0.007 local terms energy: -173.874567 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -32.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -411.873124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.873124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.873124 (E_RNA) where: Base-Base interactions energy: -242.477 where: short stacking energy: -134.561 Base-Backbone interact. energy: -0.536 local terms energy: -168.859691 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -25.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -239.324826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.324826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.324826 (E_RNA) where: Base-Base interactions energy: -129.007 where: short stacking energy: -90.440 Base-Backbone interact. energy: 0.079 local terms energy: -110.397295 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: 3.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -226.979628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.979628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.979628 (E_RNA) where: Base-Base interactions energy: -92.714 where: short stacking energy: -77.489 Base-Backbone interact. energy: -0.722 local terms energy: -133.543857 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -11.502 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: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -219.094451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.094451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.094451 (E_RNA) where: Base-Base interactions energy: -75.773 where: short stacking energy: -64.557 Base-Backbone interact. energy: 1.847 local terms energy: -145.168699 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: 5.822 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: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -781.849877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.849877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.849877 (E_RNA) where: Base-Base interactions energy: -543.461 where: short stacking energy: -237.320 Base-Backbone interact. energy: -1.357 local terms energy: -237.032255 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -66.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -726.224245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.224245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.224245 (E_RNA) where: Base-Base interactions energy: -478.072 where: short stacking energy: -201.432 Base-Backbone interact. energy: -1.942 local terms energy: -246.210739 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -53.516 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -59.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -683.893086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.893086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.893086 (E_RNA) where: Base-Base interactions energy: -444.588 where: short stacking energy: -187.238 Base-Backbone interact. energy: -1.518 local terms energy: -237.787404 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -37.332 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: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -659.901713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.901713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.901713 (E_RNA) where: Base-Base interactions energy: -421.179 where: short stacking energy: -195.903 Base-Backbone interact. energy: -1.191 local terms energy: -237.531883 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -68.421 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: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -589.762787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.762787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.762787 (E_RNA) where: Base-Base interactions energy: -374.462 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.367 local terms energy: -214.933656 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -46.469 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: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -503.000570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.000570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.000570 (E_RNA) where: Base-Base interactions energy: -317.806 where: short stacking energy: -142.770 Base-Backbone interact. energy: 0.746 local terms energy: -185.940134 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -378.340188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.340188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.340188 (E_RNA) where: Base-Base interactions energy: -230.884 where: short stacking energy: -123.922 Base-Backbone interact. energy: -0.717 local terms energy: -146.739618 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -23.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -224.477797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.477797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.477797 (E_RNA) where: Base-Base interactions energy: -90.708 where: short stacking energy: -73.353 Base-Backbone interact. energy: -0.987 local terms energy: -132.782737 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -221.478798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.478798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.478798 (E_RNA) where: Base-Base interactions energy: -84.175 where: short stacking energy: -58.308 Base-Backbone interact. energy: -0.483 local terms energy: -136.820456 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -0.481 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: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -201.420086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.420086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.420086 (E_RNA) where: Base-Base interactions energy: -72.614 where: short stacking energy: -66.746 Base-Backbone interact. energy: -0.003 local terms energy: -128.802627 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: 0.543 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: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -780.312068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.312068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.312068 (E_RNA) where: Base-Base interactions energy: -530.353 where: short stacking energy: -222.566 Base-Backbone interact. energy: -0.984 local terms energy: -248.975555 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -68.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -725.304165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.304165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.304165 (E_RNA) where: Base-Base interactions energy: -484.216 where: short stacking energy: -216.145 Base-Backbone interact. energy: 0.608 local terms energy: -241.695801 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -61.868 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: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -676.368808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.368808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.368808 (E_RNA) where: Base-Base interactions energy: -442.510 where: short stacking energy: -214.583 Base-Backbone interact. energy: 0.125 local terms energy: -233.983686 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -65.899 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: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -693.694782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.694782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.694782 (E_RNA) where: Base-Base interactions energy: -458.133 where: short stacking energy: -194.356 Base-Backbone interact. energy: 0.103 local terms energy: -235.663900 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -51.899 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -64.718 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: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -591.203961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.203961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.203961 (E_RNA) where: Base-Base interactions energy: -383.285 where: short stacking energy: -191.376 Base-Backbone interact. energy: -0.805 local terms energy: -207.114004 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -26.231 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: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -520.253062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.253062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.253062 (E_RNA) where: Base-Base interactions energy: -326.672 where: short stacking energy: -180.192 Base-Backbone interact. energy: -1.052 local terms energy: -192.529326 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -24.265 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: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -363.694388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.694388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.694388 (E_RNA) where: Base-Base interactions energy: -206.656 where: short stacking energy: -124.843 Base-Backbone interact. energy: -0.224 local terms energy: -156.814181 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -235.274547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.274547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.274547 (E_RNA) where: Base-Base interactions energy: -78.360 where: short stacking energy: -68.231 Base-Backbone interact. energy: 0.033 local terms energy: -156.947921 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -11.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -222.263872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.263872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.263872 (E_RNA) where: Base-Base interactions energy: -83.863 where: short stacking energy: -54.439 Base-Backbone interact. energy: -0.632 local terms energy: -137.769498 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -8.601 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: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -195.820683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.820683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.820683 (E_RNA) where: Base-Base interactions energy: -69.030 where: short stacking energy: -63.603 Base-Backbone interact. energy: -0.578 local terms energy: -126.213200 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: 4.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -782.681062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.681062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.681062 (E_RNA) where: Base-Base interactions energy: -540.626 where: short stacking energy: -208.417 Base-Backbone interact. energy: -0.840 local terms energy: -241.214666 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -68.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -739.816670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.816670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.816670 (E_RNA) where: Base-Base interactions energy: -498.745 where: short stacking energy: -227.180 Base-Backbone interact. energy: -1.932 local terms energy: -239.139470 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -30.365 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: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -684.475133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.475133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.475133 (E_RNA) where: Base-Base interactions energy: -461.125 where: short stacking energy: -207.391 Base-Backbone interact. energy: -0.300 local terms energy: -223.049824 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -68.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -675.953622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.953622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.953622 (E_RNA) where: Base-Base interactions energy: -459.573 where: short stacking energy: -196.262 Base-Backbone interact. energy: 1.037 local terms energy: -217.417340 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -58.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -589.600043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.600043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.600043 (E_RNA) where: Base-Base interactions energy: -385.377 where: short stacking energy: -192.716 Base-Backbone interact. energy: 1.006 local terms energy: -205.229442 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -55.663 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: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -493.350444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.350444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.350444 (E_RNA) where: Base-Base interactions energy: -301.238 where: short stacking energy: -158.655 Base-Backbone interact. energy: -0.151 local terms energy: -191.961365 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -400.025917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.025917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.025917 (E_RNA) where: Base-Base interactions energy: -203.643 where: short stacking energy: -112.255 Base-Backbone interact. energy: -0.876 local terms energy: -195.507060 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -284.438856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.438856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.438856 (E_RNA) where: Base-Base interactions energy: -130.345 where: short stacking energy: -86.029 Base-Backbone interact. energy: -2.034 local terms energy: -152.059482 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -17.430 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: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -219.751180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.751180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.751180 (E_RNA) where: Base-Base interactions energy: -89.433 where: short stacking energy: -83.893 Base-Backbone interact. energy: -1.469 local terms energy: -128.849013 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -10.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -213.400629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.400629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.400629 (E_RNA) where: Base-Base interactions energy: -92.098 where: short stacking energy: -79.840 Base-Backbone interact. energy: -1.249 local terms energy: -120.053945 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -3.845 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -735.891296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.891296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.891296 (E_RNA) where: Base-Base interactions energy: -507.336 where: short stacking energy: -216.802 Base-Backbone interact. energy: -0.057 local terms energy: -228.498395 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -64.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -756.433429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.433429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.433429 (E_RNA) where: Base-Base interactions energy: -515.296 where: short stacking energy: -217.171 Base-Backbone interact. energy: -2.273 local terms energy: -238.864373 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -73.574 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: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -686.333831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.333831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.333831 (E_RNA) where: Base-Base interactions energy: -455.396 where: short stacking energy: -201.475 Base-Backbone interact. energy: 6.166 local terms energy: -237.103882 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -68.597 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: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -659.237116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.237116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.237116 (E_RNA) where: Base-Base interactions energy: -442.389 where: short stacking energy: -189.271 Base-Backbone interact. energy: -1.483 local terms energy: -215.365245 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -55.645 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: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -606.898386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.898386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.898386 (E_RNA) where: Base-Base interactions energy: -381.511 where: short stacking energy: -167.988 Base-Backbone interact. energy: -2.194 local terms energy: -223.193432 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -52.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -490.714639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.714639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.714639 (E_RNA) where: Base-Base interactions energy: -297.760 where: short stacking energy: -147.808 Base-Backbone interact. energy: -1.773 local terms energy: -191.181210 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -381.665477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.665477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.665477 (E_RNA) where: Base-Base interactions energy: -202.795 where: short stacking energy: -131.151 Base-Backbone interact. energy: -0.781 local terms energy: -178.089949 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -25.740 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: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -309.443852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.443852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.443852 (E_RNA) where: Base-Base interactions energy: -164.864 where: short stacking energy: -87.764 Base-Backbone interact. energy: -1.222 local terms energy: -143.358297 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -215.480417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.480417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.480417 (E_RNA) where: Base-Base interactions energy: -77.176 where: short stacking energy: -65.872 Base-Backbone interact. energy: -1.103 local terms energy: -137.200947 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -2.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -190.227889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.227889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.227889 (E_RNA) where: Base-Base interactions energy: -51.637 where: short stacking energy: -40.688 Base-Backbone interact. energy: 0.505 local terms energy: -139.095882 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: 0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -769.564369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.564369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.564369 (E_RNA) where: Base-Base interactions energy: -519.073 where: short stacking energy: -222.995 Base-Backbone interact. energy: -1.145 local terms energy: -249.346863 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -38.737 tors. eta vs tors. theta energy: -66.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -752.185256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.185256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.185256 (E_RNA) where: Base-Base interactions energy: -525.097 where: short stacking energy: -222.202 Base-Backbone interact. energy: -0.598 local terms energy: -226.490556 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -71.104 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: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -673.534286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.534286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.534286 (E_RNA) where: Base-Base interactions energy: -442.420 where: short stacking energy: -212.414 Base-Backbone interact. energy: 0.629 local terms energy: -231.742717 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -63.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -668.854527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.854527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.854527 (E_RNA) where: Base-Base interactions energy: -462.465 where: short stacking energy: -200.180 Base-Backbone interact. energy: -2.217 local terms energy: -204.172139 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -59.105 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: 293 Temperature: 1.100000 Total energy: -587.247618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.247618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.247618 (E_RNA) where: Base-Base interactions energy: -369.343 where: short stacking energy: -174.455 Base-Backbone interact. energy: -0.991 local terms energy: -216.913866 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -492.277247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.277247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.277247 (E_RNA) where: Base-Base interactions energy: -306.734 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.666 local terms energy: -184.877727 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -385.430066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.430066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.430066 (E_RNA) where: Base-Base interactions energy: -223.981 where: short stacking energy: -109.589 Base-Backbone interact. energy: -1.275 local terms energy: -160.174316 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -16.452 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: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -318.178344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.178344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.178344 (E_RNA) where: Base-Base interactions energy: -183.910 where: short stacking energy: -92.753 Base-Backbone interact. energy: -0.494 local terms energy: -133.774195 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -7.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -213.704878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.704878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.704878 (E_RNA) where: Base-Base interactions energy: -76.784 where: short stacking energy: -53.443 Base-Backbone interact. energy: 0.283 local terms energy: -137.203334 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -24.858 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: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -190.712629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.712629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.712629 (E_RNA) where: Base-Base interactions energy: -54.680 where: short stacking energy: -49.735 Base-Backbone interact. energy: -1.170 local terms energy: -134.861912 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: 6.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -762.969820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.969820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.969820 (E_RNA) where: Base-Base interactions energy: -507.786 where: short stacking energy: -209.805 Base-Backbone interact. energy: -1.847 local terms energy: -253.336905 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -68.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -721.521756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.521756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.521756 (E_RNA) where: Base-Base interactions energy: -496.441 where: short stacking energy: -205.672 Base-Backbone interact. energy: -0.842 local terms energy: -224.238857 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -60.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -666.045736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.045736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.045736 (E_RNA) where: Base-Base interactions energy: -433.589 where: short stacking energy: -200.475 Base-Backbone interact. energy: -1.401 local terms energy: -231.055184 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -62.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -667.969624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.969624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.969624 (E_RNA) where: Base-Base interactions energy: -436.758 where: short stacking energy: -215.519 Base-Backbone interact. energy: -1.024 local terms energy: -230.187856 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -27.704 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: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -600.832723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.832723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.832723 (E_RNA) where: Base-Base interactions energy: -388.301 where: short stacking energy: -180.132 Base-Backbone interact. energy: 0.430 local terms energy: -212.962219 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -55.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -499.131642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.131642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.131642 (E_RNA) where: Base-Base interactions energy: -314.206 where: short stacking energy: -155.690 Base-Backbone interact. energy: -1.280 local terms energy: -183.645975 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -35.722 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: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -386.893204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.893204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.893204 (E_RNA) where: Base-Base interactions energy: -243.573 where: short stacking energy: -129.802 Base-Backbone interact. energy: 1.268 local terms energy: -144.588485 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -16.062 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: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -333.182620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.182620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.182620 (E_RNA) where: Base-Base interactions energy: -183.839 where: short stacking energy: -122.192 Base-Backbone interact. energy: 0.597 local terms energy: -149.940172 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -212.828184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.828184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.828184 (E_RNA) where: Base-Base interactions energy: -86.064 where: short stacking energy: -66.564 Base-Backbone interact. energy: 0.910 local terms energy: -127.674140 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: 0.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -212.000577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.000577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.000577 (E_RNA) where: Base-Base interactions energy: -80.154 where: short stacking energy: -66.557 Base-Backbone interact. energy: 0.646 local terms energy: -132.492253 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -4.641 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: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -762.528712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.528712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.528712 (E_RNA) where: Base-Base interactions energy: -511.761 where: short stacking energy: -219.717 Base-Backbone interact. energy: -1.776 local terms energy: -248.991770 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -66.417 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: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -723.336274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.336274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.336274 (E_RNA) where: Base-Base interactions energy: -487.326 where: short stacking energy: -200.072 Base-Backbone interact. energy: -0.677 local terms energy: -235.332935 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -60.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -673.885675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.885675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.885675 (E_RNA) where: Base-Base interactions energy: -439.636 where: short stacking energy: -185.802 Base-Backbone interact. energy: -0.077 local terms energy: -234.172968 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -36.371 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: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -603.552104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.552104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.552104 (E_RNA) where: Base-Base interactions energy: -397.376 where: short stacking energy: -176.600 Base-Backbone interact. energy: -0.559 local terms energy: -205.617422 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -46.420 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: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -646.098716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.098716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.098716 (E_RNA) where: Base-Base interactions energy: -415.085 where: short stacking energy: -189.478 Base-Backbone interact. energy: -1.801 local terms energy: -229.212471 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -47.615 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -61.482 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: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -469.498200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.498200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.498200 (E_RNA) where: Base-Base interactions energy: -283.436 where: short stacking energy: -143.428 Base-Backbone interact. energy: -1.044 local terms energy: -185.018876 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -41.349 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: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -391.913413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.913413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.913413 (E_RNA) where: Base-Base interactions energy: -217.214 where: short stacking energy: -119.049 Base-Backbone interact. energy: -0.568 local terms energy: -174.131089 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -303.149738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.149738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.149738 (E_RNA) where: Base-Base interactions energy: -143.644 where: short stacking energy: -97.164 Base-Backbone interact. energy: -1.300 local terms energy: -158.205992 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -196.488073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.488073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.488073 (E_RNA) where: Base-Base interactions energy: -75.424 where: short stacking energy: -72.474 Base-Backbone interact. energy: 0.318 local terms energy: -121.382124 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -1.561 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: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -197.928539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.928539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.928539 (E_RNA) where: Base-Base interactions energy: -72.117 where: short stacking energy: -62.275 Base-Backbone interact. energy: 1.994 local terms energy: -127.804683 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: 4.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -767.966527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.966527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.966527 (E_RNA) where: Base-Base interactions energy: -525.354 where: short stacking energy: -220.342 Base-Backbone interact. energy: -1.954 local terms energy: -240.658798 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -68.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -735.774207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.774207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.774207 (E_RNA) where: Base-Base interactions energy: -500.929 where: short stacking energy: -211.606 Base-Backbone interact. energy: -1.586 local terms energy: -233.259673 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -63.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -694.030163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.030163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.030163 (E_RNA) where: Base-Base interactions energy: -473.943 where: short stacking energy: -200.140 Base-Backbone interact. energy: 0.625 local terms energy: -220.712239 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -60.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -611.785065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.785065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.785065 (E_RNA) where: Base-Base interactions energy: -395.848 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.390 local terms energy: -215.547144 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -50.765 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: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -651.166144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.166144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.166144 (E_RNA) where: Base-Base interactions energy: -427.024 where: short stacking energy: -199.867 Base-Backbone interact. energy: -1.573 local terms energy: -222.569892 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -58.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -463.772914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.772914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.772914 (E_RNA) where: Base-Base interactions energy: -283.448 where: short stacking energy: -152.240 Base-Backbone interact. energy: 0.081 local terms energy: -180.405473 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -409.321759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.321759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.321759 (E_RNA) where: Base-Base interactions energy: -247.117 where: short stacking energy: -123.831 Base-Backbone interact. energy: 0.524 local terms energy: -162.728411 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -23.835 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: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -277.541286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.541286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.541286 (E_RNA) where: Base-Base interactions energy: -131.160 where: short stacking energy: -74.857 Base-Backbone interact. energy: -0.799 local terms energy: -145.582409 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -48.578 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -205.161935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.161935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.161935 (E_RNA) where: Base-Base interactions energy: -70.202 where: short stacking energy: -59.758 Base-Backbone interact. energy: -1.891 local terms energy: -133.069790 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: 5.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -201.127276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.127276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.127276 (E_RNA) where: Base-Base interactions energy: -68.349 where: short stacking energy: -60.683 Base-Backbone interact. energy: -0.268 local terms energy: -132.511100 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -10.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -781.783385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.783385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.783385 (E_RNA) where: Base-Base interactions energy: -521.139 where: short stacking energy: -237.677 Base-Backbone interact. energy: -1.562 local terms energy: -259.081966 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -75.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -754.207162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.207162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.207162 (E_RNA) where: Base-Base interactions energy: -514.419 where: short stacking energy: -220.027 Base-Backbone interact. energy: -2.699 local terms energy: -237.088723 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -69.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -673.743199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.743199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.743199 (E_RNA) where: Base-Base interactions energy: -460.627 where: short stacking energy: -185.481 Base-Backbone interact. energy: -4.209 local terms energy: -208.907597 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -53.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -673.015131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.015131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.015131 (E_RNA) where: Base-Base interactions energy: -435.255 where: short stacking energy: -202.147 Base-Backbone interact. energy: -0.081 local terms energy: -237.678603 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -66.743 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: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -587.902698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.902698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.902698 (E_RNA) where: Base-Base interactions energy: -386.247 where: short stacking energy: -194.540 Base-Backbone interact. energy: -0.432 local terms energy: -201.223978 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -58.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -483.741058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.741058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.741058 (E_RNA) where: Base-Base interactions energy: -281.515 where: short stacking energy: -145.977 Base-Backbone interact. energy: -0.446 local terms energy: -201.779577 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -416.440816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.440816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.440816 (E_RNA) where: Base-Base interactions energy: -241.925 where: short stacking energy: -124.272 Base-Backbone interact. energy: -0.399 local terms energy: -174.116254 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -222.403466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.403466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.403466 (E_RNA) where: Base-Base interactions energy: -96.136 where: short stacking energy: -63.233 Base-Backbone interact. energy: 3.120 local terms energy: -129.387955 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: 8.278 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: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -207.893832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.893832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.893832 (E_RNA) where: Base-Base interactions energy: -82.221 where: short stacking energy: -55.525 Base-Backbone interact. energy: -1.457 local terms energy: -124.216502 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: 7.615 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: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -211.494340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.494340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.494340 (E_RNA) where: Base-Base interactions energy: -66.036 where: short stacking energy: -61.902 Base-Backbone interact. energy: -0.388 local terms energy: -145.070412 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -13.412 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: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -778.320482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.320482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.320482 (E_RNA) where: Base-Base interactions energy: -521.572 where: short stacking energy: -246.575 Base-Backbone interact. energy: -1.289 local terms energy: -255.459397 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -79.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -751.707850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.707850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.707850 (E_RNA) where: Base-Base interactions energy: -507.219 where: short stacking energy: -211.671 Base-Backbone interact. energy: -0.374 local terms energy: -244.114625 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -65.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -701.840747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.840747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.840747 (E_RNA) where: Base-Base interactions energy: -484.860 where: short stacking energy: -205.469 Base-Backbone interact. energy: -1.390 local terms energy: -215.591454 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -58.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -655.262234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.262234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.262234 (E_RNA) where: Base-Base interactions energy: -439.377 where: short stacking energy: -191.479 Base-Backbone interact. energy: -0.354 local terms energy: -215.531299 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -56.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -593.333590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.333590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.333590 (E_RNA) where: Base-Base interactions energy: -386.626 where: short stacking energy: -173.950 Base-Backbone interact. energy: -0.687 local terms energy: -206.020283 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -58.407 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: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -474.360196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.360196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.360196 (E_RNA) where: Base-Base interactions energy: -299.934 where: short stacking energy: -148.167 Base-Backbone interact. energy: 4.331 local terms energy: -178.756744 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -31.447 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: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -402.979905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.979905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.979905 (E_RNA) where: Base-Base interactions energy: -216.273 where: short stacking energy: -104.909 Base-Backbone interact. energy: -0.353 local terms energy: -186.353983 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -233.165683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.165683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.165683 (E_RNA) where: Base-Base interactions energy: -90.418 where: short stacking energy: -71.108 Base-Backbone interact. energy: -1.063 local terms energy: -141.684371 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -5.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -229.200793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.200793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.200793 (E_RNA) where: Base-Base interactions energy: -79.899 where: short stacking energy: -72.820 Base-Backbone interact. energy: 0.078 local terms energy: -149.379566 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -10.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -193.498828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.498828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.498828 (E_RNA) where: Base-Base interactions energy: -61.593 where: short stacking energy: -50.812 Base-Backbone interact. energy: 2.145 local terms energy: -134.051000 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: 1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -769.930888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.930888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.930888 (E_RNA) where: Base-Base interactions energy: -522.486 where: short stacking energy: -218.979 Base-Backbone interact. energy: -3.739 local terms energy: -243.705831 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -72.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -753.472687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.472687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.472687 (E_RNA) where: Base-Base interactions energy: -520.626 where: short stacking energy: -214.196 Base-Backbone interact. energy: 0.483 local terms energy: -233.329376 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -63.306 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: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -714.379484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.379484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.379484 (E_RNA) where: Base-Base interactions energy: -476.787 where: short stacking energy: -201.969 Base-Backbone interact. energy: -1.254 local terms energy: -236.338604 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -58.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -665.518245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.518245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.518245 (E_RNA) where: Base-Base interactions energy: -415.263 where: short stacking energy: -195.504 Base-Backbone interact. energy: -2.024 local terms energy: -248.231173 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -53.058 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -64.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -583.561383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.561383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.561383 (E_RNA) where: Base-Base interactions energy: -369.558 where: short stacking energy: -172.946 Base-Backbone interact. energy: 0.622 local terms energy: -214.624864 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -480.555701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.555701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.555701 (E_RNA) where: Base-Base interactions energy: -299.647 where: short stacking energy: -151.444 Base-Backbone interact. energy: -1.786 local terms energy: -179.122840 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -357.455044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.455044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.455044 (E_RNA) where: Base-Base interactions energy: -198.345 where: short stacking energy: -113.731 Base-Backbone interact. energy: -0.841 local terms energy: -158.268958 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -218.993280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.993280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.993280 (E_RNA) where: Base-Base interactions energy: -73.642 where: short stacking energy: -66.085 Base-Backbone interact. energy: -2.553 local terms energy: -142.798429 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -1.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -199.109542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.109542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.109542 (E_RNA) where: Base-Base interactions energy: -81.266 where: short stacking energy: -56.319 Base-Backbone interact. energy: 0.425 local terms energy: -118.268957 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -15.537 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: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -205.522651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.522651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.522651 (E_RNA) where: Base-Base interactions energy: -66.070 where: short stacking energy: -58.155 Base-Backbone interact. energy: 2.333 local terms energy: -141.785337 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: 2.559 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: 300 Temperature: 0.900000 Total energy: -738.870298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.870298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.870298 (E_RNA) where: Base-Base interactions energy: -493.147 where: short stacking energy: -209.769 Base-Backbone interact. energy: -1.691 local terms energy: -244.032256 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -67.018 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: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -759.083863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.083863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.083863 (E_RNA) where: Base-Base interactions energy: -515.293 where: short stacking energy: -235.748 Base-Backbone interact. energy: -0.711 local terms energy: -243.079752 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -72.038 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: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -681.340542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.340542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.340542 (E_RNA) where: Base-Base interactions energy: -440.394 where: short stacking energy: -219.795 Base-Backbone interact. energy: 0.476 local terms energy: -241.422580 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -35.328 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: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -671.124155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.124155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.124155 (E_RNA) where: Base-Base interactions energy: -443.073 where: short stacking energy: -185.932 Base-Backbone interact. energy: -0.989 local terms energy: -227.061607 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -56.164 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: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -569.102922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.102922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.102922 (E_RNA) where: Base-Base interactions energy: -374.315 where: short stacking energy: -171.423 Base-Backbone interact. energy: -1.295 local terms energy: -193.492585 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -490.220801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.220801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.220801 (E_RNA) where: Base-Base interactions energy: -299.155 where: short stacking energy: -148.520 Base-Backbone interact. energy: 0.026 local terms energy: -191.091537 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -330.722252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.722252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.722252 (E_RNA) where: Base-Base interactions energy: -163.704 where: short stacking energy: -113.302 Base-Backbone interact. energy: 2.074 local terms energy: -169.092299 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -24.522 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: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -218.442505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.442505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.442505 (E_RNA) where: Base-Base interactions energy: -77.627 where: short stacking energy: -61.667 Base-Backbone interact. energy: -0.272 local terms energy: -140.544106 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -5.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -225.333250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.333250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.333250 (E_RNA) where: Base-Base interactions energy: -89.106 where: short stacking energy: -62.466 Base-Backbone interact. energy: 4.393 local terms energy: -140.620624 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -2.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -208.790268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.790268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.790268 (E_RNA) where: Base-Base interactions energy: -76.610 where: short stacking energy: -73.442 Base-Backbone interact. energy: 0.666 local terms energy: -132.846795 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -13.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -736.083994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.083994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.083994 (E_RNA) where: Base-Base interactions energy: -493.518 where: short stacking energy: -222.422 Base-Backbone interact. energy: -1.021 local terms energy: -241.545083 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -68.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -759.040472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.040472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.040472 (E_RNA) where: Base-Base interactions energy: -525.660 where: short stacking energy: -218.705 Base-Backbone interact. energy: -2.229 local terms energy: -231.151310 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -71.706 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: 301 Temperature: 1.000000 Total energy: -675.851902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.851902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.851902 (E_RNA) where: Base-Base interactions energy: -434.623 where: short stacking energy: -209.819 Base-Backbone interact. energy: -0.634 local terms energy: -240.594778 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -61.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -687.382557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.382557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.382557 (E_RNA) where: Base-Base interactions energy: -473.527 where: short stacking energy: -212.680 Base-Backbone interact. energy: -3.150 local terms energy: -210.705763 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -59.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -542.890891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.890891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.890891 (E_RNA) where: Base-Base interactions energy: -353.394 where: short stacking energy: -150.008 Base-Backbone interact. energy: -0.590 local terms energy: -188.906550 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -40.769 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: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -495.528900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.528900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.528900 (E_RNA) where: Base-Base interactions energy: -310.015 where: short stacking energy: -156.006 Base-Backbone interact. energy: -1.456 local terms energy: -184.058040 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -320.821581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.821581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.821581 (E_RNA) where: Base-Base interactions energy: -156.823 where: short stacking energy: -94.632 Base-Backbone interact. energy: -0.022 local terms energy: -163.976916 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -12.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -224.820750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.820750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.820750 (E_RNA) where: Base-Base interactions energy: -79.755 where: short stacking energy: -72.354 Base-Backbone interact. energy: -0.908 local terms energy: -144.157437 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -5.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -211.778428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.778428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.778428 (E_RNA) where: Base-Base interactions energy: -85.050 where: short stacking energy: -68.394 Base-Backbone interact. energy: -1.884 local terms energy: -124.844423 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -1.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -195.412258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.412258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.412258 (E_RNA) where: Base-Base interactions energy: -72.283 where: short stacking energy: -65.085 Base-Backbone interact. energy: -0.538 local terms energy: -122.591515 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: 8.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -773.296881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.296881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.296881 (E_RNA) where: Base-Base interactions energy: -533.722 where: short stacking energy: -226.088 Base-Backbone interact. energy: -2.792 local terms energy: -236.782781 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -72.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -724.712191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.712191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.712191 (E_RNA) where: Base-Base interactions energy: -501.054 where: short stacking energy: -211.889 Base-Backbone interact. energy: -0.376 local terms energy: -223.282536 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -53.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -678.949891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.949891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.949891 (E_RNA) where: Base-Base interactions energy: -439.001 where: short stacking energy: -214.355 Base-Backbone interact. energy: -0.875 local terms energy: -239.073372 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -54.037 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -63.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -707.073740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.073740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.073740 (E_RNA) where: Base-Base interactions energy: -490.811 where: short stacking energy: -210.143 Base-Backbone interact. energy: -1.245 local terms energy: -215.017354 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -62.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -568.370291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.370291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.370291 (E_RNA) where: Base-Base interactions energy: -367.423 where: short stacking energy: -158.242 Base-Backbone interact. energy: -1.719 local terms energy: -199.228221 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -512.065120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.065120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.065120 (E_RNA) where: Base-Base interactions energy: -301.457 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.190 local terms energy: -210.417976 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -342.160095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.160095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.160095 (E_RNA) where: Base-Base interactions energy: -179.651 where: short stacking energy: -109.195 Base-Backbone interact. energy: -1.090 local terms energy: -161.419473 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -240.397454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.397454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.397454 (E_RNA) where: Base-Base interactions energy: -98.385 where: short stacking energy: -74.747 Base-Backbone interact. energy: -0.075 local terms energy: -141.937714 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -1.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -222.606316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.606316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.606316 (E_RNA) where: Base-Base interactions energy: -95.378 where: short stacking energy: -56.080 Base-Backbone interact. energy: 2.206 local terms energy: -129.433628 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: 10.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -212.298136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.298136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.298136 (E_RNA) where: Base-Base interactions energy: -77.393 where: short stacking energy: -64.574 Base-Backbone interact. energy: -0.895 local terms energy: -134.009882 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -2.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -764.558024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.558024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.558024 (E_RNA) where: Base-Base interactions energy: -516.230 where: short stacking energy: -218.505 Base-Backbone interact. energy: -1.211 local terms energy: -247.117248 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -69.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -725.242010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.242010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.242010 (E_RNA) where: Base-Base interactions energy: -489.221 where: short stacking energy: -201.006 Base-Backbone interact. energy: -0.989 local terms energy: -235.032026 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -33.372 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: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -674.074792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.074792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.074792 (E_RNA) where: Base-Base interactions energy: -446.497 where: short stacking energy: -209.075 Base-Backbone interact. energy: 1.337 local terms energy: -228.915394 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -50.239 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -66.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -679.539858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.539858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.539858 (E_RNA) where: Base-Base interactions energy: -466.137 where: short stacking energy: -196.950 Base-Backbone interact. energy: -2.707 local terms energy: -210.695974 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -56.797 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: 303 Temperature: 1.100000 Total energy: -591.757706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.757706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.757706 (E_RNA) where: Base-Base interactions energy: -387.010 where: short stacking energy: -176.387 Base-Backbone interact. energy: -1.698 local terms energy: -203.049576 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -46.149 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: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -494.636417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.636417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.636417 (E_RNA) where: Base-Base interactions energy: -318.396 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.214 local terms energy: -176.026254 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -39.629 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: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -379.497467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.497467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.497467 (E_RNA) where: Base-Base interactions energy: -216.309 where: short stacking energy: -118.999 Base-Backbone interact. energy: -0.488 local terms energy: -162.699856 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -15.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -214.187222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.187222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.187222 (E_RNA) where: Base-Base interactions energy: -67.039 where: short stacking energy: -62.186 Base-Backbone interact. energy: 0.425 local terms energy: -147.573220 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: 0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -251.359914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.359914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.359914 (E_RNA) where: Base-Base interactions energy: -95.538 where: short stacking energy: -76.409 Base-Backbone interact. energy: -1.060 local terms energy: -154.761250 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -6.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -214.527047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.527047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.527047 (E_RNA) where: Base-Base interactions energy: -89.627 where: short stacking energy: -48.720 Base-Backbone interact. energy: -1.278 local terms energy: -123.621567 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: 5.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -774.986315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.986315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.986315 (E_RNA) where: Base-Base interactions energy: -520.234 where: short stacking energy: -221.852 Base-Backbone interact. energy: -1.426 local terms energy: -253.326325 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -76.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -716.057729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.057729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.057729 (E_RNA) where: Base-Base interactions energy: -493.335 where: short stacking energy: -194.580 Base-Backbone interact. energy: -1.963 local terms energy: -220.759830 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -53.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -707.305109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.305109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.305109 (E_RNA) where: Base-Base interactions energy: -481.885 where: short stacking energy: -203.221 Base-Backbone interact. energy: -1.331 local terms energy: -224.089091 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -60.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -655.337690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.337690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.337690 (E_RNA) where: Base-Base interactions energy: -434.310 where: short stacking energy: -206.240 Base-Backbone interact. energy: -0.404 local terms energy: -220.624259 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -65.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -594.047749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.047749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.047749 (E_RNA) where: Base-Base interactions energy: -381.164 where: short stacking energy: -179.205 Base-Backbone interact. energy: -0.561 local terms energy: -212.322588 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -52.052 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: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -488.527613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.527613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.527613 (E_RNA) where: Base-Base interactions energy: -314.635 where: short stacking energy: -136.577 Base-Backbone interact. energy: -1.073 local terms energy: -172.820089 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -33.533 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: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -404.130148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.130148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.130148 (E_RNA) where: Base-Base interactions energy: -233.951 where: short stacking energy: -142.018 Base-Backbone interact. energy: -0.194 local terms energy: -169.985668 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -36.879 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: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -229.456685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.456685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.456685 (E_RNA) where: Base-Base interactions energy: -103.102 where: short stacking energy: -71.531 Base-Backbone interact. energy: 0.694 local terms energy: -127.049431 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: 6.020 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: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -217.469600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.469600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.469600 (E_RNA) where: Base-Base interactions energy: -70.330 where: short stacking energy: -64.898 Base-Backbone interact. energy: 0.708 local terms energy: -147.846799 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -200.655747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.655747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.655747 (E_RNA) where: Base-Base interactions energy: -61.918 where: short stacking energy: -47.460 Base-Backbone interact. energy: -0.940 local terms energy: -137.797454 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: 9.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -769.445807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.445807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.445807 (E_RNA) where: Base-Base interactions energy: -513.840 where: short stacking energy: -240.881 Base-Backbone interact. energy: -0.697 local terms energy: -254.909106 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -54.540 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -71.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -735.933583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.933583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.933583 (E_RNA) where: Base-Base interactions energy: -502.465 where: short stacking energy: -225.695 Base-Backbone interact. energy: 0.516 local terms energy: -233.984435 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -694.145457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.145457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.145457 (E_RNA) where: Base-Base interactions energy: -457.333 where: short stacking energy: -215.941 Base-Backbone interact. energy: -1.781 local terms energy: -235.031344 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -63.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -652.398052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.398052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.398052 (E_RNA) where: Base-Base interactions energy: -417.859 where: short stacking energy: -203.001 Base-Backbone interact. energy: -0.178 local terms energy: -234.361307 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -68.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -605.883872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.883872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.883872 (E_RNA) where: Base-Base interactions energy: -386.487 where: short stacking energy: -180.025 Base-Backbone interact. energy: -0.859 local terms energy: -218.537598 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -516.128902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.128902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.128902 (E_RNA) where: Base-Base interactions energy: -327.692 where: short stacking energy: -165.537 Base-Backbone interact. energy: -1.674 local terms energy: -186.763515 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -22.940 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: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -436.086687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.086687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.086687 (E_RNA) where: Base-Base interactions energy: -252.849 where: short stacking energy: -122.298 Base-Backbone interact. energy: 0.376 local terms energy: -183.613208 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -27.153 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: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -227.018226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.018226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.018226 (E_RNA) where: Base-Base interactions energy: -95.291 where: short stacking energy: -78.757 Base-Backbone interact. energy: -0.642 local terms energy: -131.085851 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -243.681726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.681726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.681726 (E_RNA) where: Base-Base interactions energy: -111.547 where: short stacking energy: -76.309 Base-Backbone interact. energy: -0.632 local terms energy: -131.502871 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -11.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -194.865193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.865193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.865193 (E_RNA) where: Base-Base interactions energy: -66.260 where: short stacking energy: -57.972 Base-Backbone interact. energy: 1.148 local terms energy: -129.753004 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -779.407967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.407967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.407967 (E_RNA) where: Base-Base interactions energy: -527.862 where: short stacking energy: -230.845 Base-Backbone interact. energy: -1.639 local terms energy: -249.907640 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -53.545 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -72.075 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: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -706.653379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.653379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.653379 (E_RNA) where: Base-Base interactions energy: -467.856 where: short stacking energy: -211.824 Base-Backbone interact. energy: -1.848 local terms energy: -236.949174 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -57.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -673.797912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.797912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.797912 (E_RNA) where: Base-Base interactions energy: -443.813 where: short stacking energy: -201.647 Base-Backbone interact. energy: -0.967 local terms energy: -229.017658 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -57.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -623.527628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.527628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.527628 (E_RNA) where: Base-Base interactions energy: -412.309 where: short stacking energy: -192.410 Base-Backbone interact. energy: -0.200 local terms energy: -211.018044 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -55.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -615.767503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.767503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.767503 (E_RNA) where: Base-Base interactions energy: -404.803 where: short stacking energy: -184.399 Base-Backbone interact. energy: -0.953 local terms energy: -210.011027 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -33.801 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: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -495.593193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.593193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.593193 (E_RNA) where: Base-Base interactions energy: -301.640 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.827 local terms energy: -193.126450 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -406.025253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.025253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.025253 (E_RNA) where: Base-Base interactions energy: -256.665 where: short stacking energy: -114.510 Base-Backbone interact. energy: 0.097 local terms energy: -149.456867 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -18.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -232.417708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.417708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.417708 (E_RNA) where: Base-Base interactions energy: -88.275 where: short stacking energy: -63.779 Base-Backbone interact. energy: -0.755 local terms energy: -143.387537 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: 12.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -212.601764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.601764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.601764 (E_RNA) where: Base-Base interactions energy: -79.201 where: short stacking energy: -56.859 Base-Backbone interact. energy: -0.382 local terms energy: -133.018789 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: 2.001 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: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -194.640940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.640940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.640940 (E_RNA) where: Base-Base interactions energy: -62.039 where: short stacking energy: -59.704 Base-Backbone interact. energy: -1.690 local terms energy: -130.912324 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: 4.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -769.449527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.449527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.449527 (E_RNA) where: Base-Base interactions energy: -516.615 where: short stacking energy: -221.372 Base-Backbone interact. energy: -0.642 local terms energy: -252.192566 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -73.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -710.125918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.125918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.125918 (E_RNA) where: Base-Base interactions energy: -475.642 where: short stacking energy: -204.838 Base-Backbone interact. energy: -2.206 local terms energy: -232.278356 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -61.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -698.782675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.782675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.782675 (E_RNA) where: Base-Base interactions energy: -474.825 where: short stacking energy: -198.155 Base-Backbone interact. energy: -1.447 local terms energy: -222.510901 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -55.116 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: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -625.729162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.729162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.729162 (E_RNA) where: Base-Base interactions energy: -414.980 where: short stacking energy: -192.051 Base-Backbone interact. energy: 0.235 local terms energy: -210.983777 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -54.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -616.169945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.169945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.169945 (E_RNA) where: Base-Base interactions energy: -395.046 where: short stacking energy: -182.039 Base-Backbone interact. energy: -0.394 local terms energy: -220.729948 where: bonds (distance) C4'-P energy: -48.934 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -51.393 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: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -468.875452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.875452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.875452 (E_RNA) where: Base-Base interactions energy: -277.042 where: short stacking energy: -140.707 Base-Backbone interact. energy: -0.068 local terms energy: -191.764957 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -430.357694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.357694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.357694 (E_RNA) where: Base-Base interactions energy: -257.500 where: short stacking energy: -135.350 Base-Backbone interact. energy: -1.561 local terms energy: -171.295749 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -220.655231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.655231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.655231 (E_RNA) where: Base-Base interactions energy: -88.480 where: short stacking energy: -65.796 Base-Backbone interact. energy: 0.207 local terms energy: -132.382844 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -5.109 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: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -262.742406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.742406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.742406 (E_RNA) where: Base-Base interactions energy: -117.310 where: short stacking energy: -72.002 Base-Backbone interact. energy: 1.071 local terms energy: -146.503072 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -8.997 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: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -203.196318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.196318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.196318 (E_RNA) where: Base-Base interactions energy: -79.835 where: short stacking energy: -77.777 Base-Backbone interact. energy: 3.084 local terms energy: -126.445605 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -0.979 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: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -769.112048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.112048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.112048 (E_RNA) where: Base-Base interactions energy: -527.355 where: short stacking energy: -214.194 Base-Backbone interact. energy: -1.963 local terms energy: -239.793394 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -40.821 tors. eta vs tors. theta energy: -62.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -716.996551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.996551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.996551 (E_RNA) where: Base-Base interactions energy: -486.905 where: short stacking energy: -210.320 Base-Backbone interact. energy: 0.523 local terms energy: -230.614659 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -36.427 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: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -707.243682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.243682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.243682 (E_RNA) where: Base-Base interactions energy: -486.005 where: short stacking energy: -213.823 Base-Backbone interact. energy: 4.219 local terms energy: -225.458092 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -61.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -630.981980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.981980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.981980 (E_RNA) where: Base-Base interactions energy: -413.323 where: short stacking energy: -180.776 Base-Backbone interact. energy: -2.612 local terms energy: -215.046949 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -52.148 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: 308 Temperature: 1.100000 Total energy: -632.110497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.110497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.110497 (E_RNA) where: Base-Base interactions energy: -418.345 where: short stacking energy: -201.829 Base-Backbone interact. energy: -0.721 local terms energy: -213.044499 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -62.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -492.045063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.045063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.045063 (E_RNA) where: Base-Base interactions energy: -303.490 where: short stacking energy: -153.977 Base-Backbone interact. energy: 0.019 local terms energy: -188.573935 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -418.266705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.266705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.266705 (E_RNA) where: Base-Base interactions energy: -241.074 where: short stacking energy: -112.978 Base-Backbone interact. energy: 1.591 local terms energy: -178.783380 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -28.206 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: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -269.433497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.433497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.433497 (E_RNA) where: Base-Base interactions energy: -105.934 where: short stacking energy: -89.481 Base-Backbone interact. energy: 1.153 local terms energy: -164.652601 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -21.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -217.831753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.831753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.831753 (E_RNA) where: Base-Base interactions energy: -81.562 where: short stacking energy: -74.037 Base-Backbone interact. energy: -1.056 local terms energy: -135.214320 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -216.574554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.574554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.574554 (E_RNA) where: Base-Base interactions energy: -71.356 where: short stacking energy: -60.889 Base-Backbone interact. energy: 0.533 local terms energy: -145.750728 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: 5.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -776.864157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.864157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.864157 (E_RNA) where: Base-Base interactions energy: -522.288 where: short stacking energy: -196.922 Base-Backbone interact. energy: -3.457 local terms energy: -251.118798 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -52.286 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -66.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -713.586059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.586059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.586059 (E_RNA) where: Base-Base interactions energy: -484.690 where: short stacking energy: -216.596 Base-Backbone interact. energy: -3.549 local terms energy: -225.347291 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -57.951 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: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -718.007570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.007570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.007570 (E_RNA) where: Base-Base interactions energy: -495.636 where: short stacking energy: -223.601 Base-Backbone interact. energy: 3.694 local terms energy: -226.065851 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -41.084 tors. eta vs tors. theta energy: -61.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -634.326263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.326263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.326263 (E_RNA) where: Base-Base interactions energy: -410.987 where: short stacking energy: -187.240 Base-Backbone interact. energy: -1.222 local terms energy: -222.117220 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -51.317 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -56.085 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: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -631.563135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.563135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.563135 (E_RNA) where: Base-Base interactions energy: -419.662 where: short stacking energy: -190.337 Base-Backbone interact. energy: -2.120 local terms energy: -209.780983 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -54.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -516.473838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.473838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.473838 (E_RNA) where: Base-Base interactions energy: -309.575 where: short stacking energy: -159.669 Base-Backbone interact. energy: -2.295 local terms energy: -204.603655 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -416.380063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.380063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.380063 (E_RNA) where: Base-Base interactions energy: -235.736 where: short stacking energy: -122.420 Base-Backbone interact. energy: 0.031 local terms energy: -180.675635 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -27.127 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: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -236.837820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.837820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.837820 (E_RNA) where: Base-Base interactions energy: -93.437 where: short stacking energy: -77.973 Base-Backbone interact. energy: 0.547 local terms energy: -143.947805 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -223.755504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.755504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.755504 (E_RNA) where: Base-Base interactions energy: -75.656 where: short stacking energy: -61.689 Base-Backbone interact. energy: 3.239 local terms energy: -151.338553 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -206.674158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.674158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.674158 (E_RNA) where: Base-Base interactions energy: -80.605 where: short stacking energy: -62.788 Base-Backbone interact. energy: 3.692 local terms energy: -129.761382 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -3.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -770.773013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.773013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.773013 (E_RNA) where: Base-Base interactions energy: -527.080 where: short stacking energy: -215.319 Base-Backbone interact. energy: -1.135 local terms energy: -242.557877 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -63.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -744.539008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.539008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.539008 (E_RNA) where: Base-Base interactions energy: -509.567 where: short stacking energy: -221.208 Base-Backbone interact. energy: -1.317 local terms energy: -233.654907 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -61.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -717.577102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.577102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.577102 (E_RNA) where: Base-Base interactions energy: -493.031 where: short stacking energy: -211.618 Base-Backbone interact. energy: -1.486 local terms energy: -223.059796 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -63.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -653.022664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.022664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.022664 (E_RNA) where: Base-Base interactions energy: -419.384 where: short stacking energy: -206.810 Base-Backbone interact. energy: -1.485 local terms energy: -232.153750 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -28.481 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: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -590.464842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.464842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.464842 (E_RNA) where: Base-Base interactions energy: -378.250 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.810 local terms energy: -211.405129 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -51.341 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: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -466.732627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.732627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.732627 (E_RNA) where: Base-Base interactions energy: -295.110 where: short stacking energy: -151.280 Base-Backbone interact. energy: -0.439 local terms energy: -171.183415 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -18.771 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: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -418.340847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.340847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.340847 (E_RNA) where: Base-Base interactions energy: -251.195 where: short stacking energy: -129.236 Base-Backbone interact. energy: -0.688 local terms energy: -166.458037 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -22.835 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: 310 Temperature: 1.250000 Total energy: -234.865212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.865212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.865212 (E_RNA) where: Base-Base interactions energy: -92.630 where: short stacking energy: -60.766 Base-Backbone interact. energy: 0.748 local terms energy: -142.982530 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -8.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -214.172226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.172226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.172226 (E_RNA) where: Base-Base interactions energy: -86.382 where: short stacking energy: -81.275 Base-Backbone interact. energy: 0.368 local terms energy: -128.157711 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -2.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -208.921305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.921305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.921305 (E_RNA) where: Base-Base interactions energy: -66.154 where: short stacking energy: -49.606 Base-Backbone interact. energy: -1.717 local terms energy: -141.049673 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -0.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -778.078943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.078943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.078943 (E_RNA) where: Base-Base interactions energy: -531.375 where: short stacking energy: -216.647 Base-Backbone interact. energy: -1.666 local terms energy: -245.037444 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -60.737 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: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -731.320228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.320228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.320228 (E_RNA) where: Base-Base interactions energy: -493.818 where: short stacking energy: -221.217 Base-Backbone interact. energy: -0.580 local terms energy: -236.922117 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -64.400 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: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -707.033241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.033241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.033241 (E_RNA) where: Base-Base interactions energy: -468.135 where: short stacking energy: -208.529 Base-Backbone interact. energy: -0.923 local terms energy: -237.975520 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -63.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -648.892972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.892972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.892972 (E_RNA) where: Base-Base interactions energy: -424.262 where: short stacking energy: -207.200 Base-Backbone interact. energy: -0.332 local terms energy: -224.298869 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -64.485 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: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -557.959853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.959853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.959853 (E_RNA) where: Base-Base interactions energy: -355.590 where: short stacking energy: -152.266 Base-Backbone interact. energy: 0.048 local terms energy: -202.418346 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -40.843 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: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -504.562062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.562062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.562062 (E_RNA) where: Base-Base interactions energy: -314.009 where: short stacking energy: -163.544 Base-Backbone interact. energy: -2.167 local terms energy: -188.386225 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -416.908187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.908187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.908187 (E_RNA) where: Base-Base interactions energy: -235.239 where: short stacking energy: -121.788 Base-Backbone interact. energy: 1.956 local terms energy: -183.625279 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -226.112755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.112755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.112755 (E_RNA) where: Base-Base interactions energy: -106.314 where: short stacking energy: -56.160 Base-Backbone interact. energy: 0.100 local terms energy: -119.898820 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: 1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -208.291846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.291846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.291846 (E_RNA) where: Base-Base interactions energy: -59.487 where: short stacking energy: -50.648 Base-Backbone interact. energy: -0.859 local terms energy: -147.945954 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -197.910600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.910600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.910600 (E_RNA) where: Base-Base interactions energy: -77.180 where: short stacking energy: -62.692 Base-Backbone interact. energy: 2.756 local terms energy: -123.486792 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: 5.505 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: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -782.246904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.246904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.246904 (E_RNA) where: Base-Base interactions energy: -542.296 where: short stacking energy: -224.316 Base-Backbone interact. energy: -1.618 local terms energy: -238.333287 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -65.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -706.707467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.707467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.707467 (E_RNA) where: Base-Base interactions energy: -474.716 where: short stacking energy: -200.814 Base-Backbone interact. energy: -0.909 local terms energy: -231.082065 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -58.889 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: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -689.458522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.458522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.458522 (E_RNA) where: Base-Base interactions energy: -469.473 where: short stacking energy: -199.485 Base-Backbone interact. energy: -2.033 local terms energy: -217.951671 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -62.568 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: 312 Temperature: 1.050000 Total energy: -655.504018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.504018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.504018 (E_RNA) where: Base-Base interactions energy: -429.046 where: short stacking energy: -209.528 Base-Backbone interact. energy: -1.373 local terms energy: -225.084991 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -61.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -565.366088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.366088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.366088 (E_RNA) where: Base-Base interactions energy: -348.414 where: short stacking energy: -173.793 Base-Backbone interact. energy: -0.284 local terms energy: -216.668008 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -54.535 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: 312 Temperature: 1.150000 Total energy: -535.520501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.520501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.520501 (E_RNA) where: Base-Base interactions energy: -339.267 where: short stacking energy: -164.598 Base-Backbone interact. energy: 0.502 local terms energy: -196.755558 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -406.654499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.654499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.654499 (E_RNA) where: Base-Base interactions energy: -248.125 where: short stacking energy: -116.791 Base-Backbone interact. energy: -1.303 local terms energy: -157.226969 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -218.889528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.889528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.889528 (E_RNA) where: Base-Base interactions energy: -88.465 where: short stacking energy: -64.527 Base-Backbone interact. energy: -2.097 local terms energy: -128.327399 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: 1.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -212.797972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.797972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.797972 (E_RNA) where: Base-Base interactions energy: -77.795 where: short stacking energy: -69.175 Base-Backbone interact. energy: 0.706 local terms energy: -135.709510 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -0.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -195.816407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.816407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.816407 (E_RNA) where: Base-Base interactions energy: -75.692 where: short stacking energy: -61.841 Base-Backbone interact. energy: 0.813 local terms energy: -120.936908 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: 7.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -790.193159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.193159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.193159 (E_RNA) where: Base-Base interactions energy: -550.126 where: short stacking energy: -220.166 Base-Backbone interact. energy: -1.537 local terms energy: -238.529575 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -67.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -736.439729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.439729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.439729 (E_RNA) where: Base-Base interactions energy: -500.746 where: short stacking energy: -210.563 Base-Backbone interact. energy: -0.426 local terms energy: -235.267433 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -63.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -692.984248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.984248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.984248 (E_RNA) where: Base-Base interactions energy: -460.955 where: short stacking energy: -192.439 Base-Backbone interact. energy: -2.251 local terms energy: -229.778051 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -60.052 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: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -634.827643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.827643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.827643 (E_RNA) where: Base-Base interactions energy: -412.485 where: short stacking energy: -187.060 Base-Backbone interact. energy: -1.262 local terms energy: -221.080960 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -62.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -577.146738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.146738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.146738 (E_RNA) where: Base-Base interactions energy: -394.042 where: short stacking energy: -175.024 Base-Backbone interact. energy: 0.227 local terms energy: -183.330937 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -22.789 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: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -527.143752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.143752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.143752 (E_RNA) where: Base-Base interactions energy: -347.603 where: short stacking energy: -164.676 Base-Backbone interact. energy: 0.148 local terms energy: -179.688695 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -44.587 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: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -394.985190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.985190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.985190 (E_RNA) where: Base-Base interactions energy: -219.912 where: short stacking energy: -113.125 Base-Backbone interact. energy: -0.785 local terms energy: -174.288088 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -236.219531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.219531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.219531 (E_RNA) where: Base-Base interactions energy: -96.668 where: short stacking energy: -62.016 Base-Backbone interact. energy: 1.807 local terms energy: -141.358151 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -14.892 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: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -236.673905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.673905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.673905 (E_RNA) where: Base-Base interactions energy: -92.199 where: short stacking energy: -69.251 Base-Backbone interact. energy: -1.258 local terms energy: -143.216654 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -2.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -199.067820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.067820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.067820 (E_RNA) where: Base-Base interactions energy: -81.282 where: short stacking energy: -62.911 Base-Backbone interact. energy: 1.822 local terms energy: -119.607288 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: 9.539 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: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -784.631686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.631686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.631686 (E_RNA) where: Base-Base interactions energy: -539.909 where: short stacking energy: -213.321 Base-Backbone interact. energy: 0.509 local terms energy: -245.231759 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -36.904 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: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -744.864514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.864514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.864514 (E_RNA) where: Base-Base interactions energy: -517.670 where: short stacking energy: -221.345 Base-Backbone interact. energy: -1.195 local terms energy: -225.999855 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -63.393 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: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -723.843095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.843095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.843095 (E_RNA) where: Base-Base interactions energy: -495.129 where: short stacking energy: -224.671 Base-Backbone interact. energy: -1.609 local terms energy: -227.105242 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -64.514 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: 314 Temperature: 1.050000 Total energy: -647.421091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.421091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.421091 (E_RNA) where: Base-Base interactions energy: -432.005 where: short stacking energy: -196.316 Base-Backbone interact. energy: -0.317 local terms energy: -215.098972 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -30.143 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: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -594.624144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.624144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.624144 (E_RNA) where: Base-Base interactions energy: -390.976 where: short stacking energy: -179.224 Base-Backbone interact. energy: 1.276 local terms energy: -204.924048 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -46.523 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: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -495.991896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.991896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.991896 (E_RNA) where: Base-Base interactions energy: -303.280 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.541 local terms energy: -192.170959 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -426.052229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.052229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.052229 (E_RNA) where: Base-Base interactions energy: -253.670 where: short stacking energy: -127.115 Base-Backbone interact. energy: 0.330 local terms energy: -172.712314 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -235.088398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.088398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.088398 (E_RNA) where: Base-Base interactions energy: -85.679 where: short stacking energy: -79.194 Base-Backbone interact. energy: 0.835 local terms energy: -150.244306 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -189.765143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.765143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.765143 (E_RNA) where: Base-Base interactions energy: -62.894 where: short stacking energy: -54.290 Base-Backbone interact. energy: -1.888 local terms energy: -124.983108 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: 4.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -207.641649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.641649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.641649 (E_RNA) where: Base-Base interactions energy: -63.352 where: short stacking energy: -60.172 Base-Backbone interact. energy: -1.978 local terms energy: -142.312267 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -19.720 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: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -782.091305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.091305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.091305 (E_RNA) where: Base-Base interactions energy: -523.350 where: short stacking energy: -214.511 Base-Backbone interact. energy: -1.389 local terms energy: -257.352323 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -69.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -729.945596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.945596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.945596 (E_RNA) where: Base-Base interactions energy: -490.394 where: short stacking energy: -208.571 Base-Backbone interact. energy: -0.269 local terms energy: -239.283111 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -62.700 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: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -726.229429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.229429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.229429 (E_RNA) where: Base-Base interactions energy: -501.967 where: short stacking energy: -217.801 Base-Backbone interact. energy: -0.998 local terms energy: -223.263813 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -60.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -620.879632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.879632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.879632 (E_RNA) where: Base-Base interactions energy: -401.028 where: short stacking energy: -186.587 Base-Backbone interact. energy: 0.259 local terms energy: -220.110408 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -57.237 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: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -598.486555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.486555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.486555 (E_RNA) where: Base-Base interactions energy: -379.480 where: short stacking energy: -169.665 Base-Backbone interact. energy: 3.285 local terms energy: -222.291251 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -510.019842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.019842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.019842 (E_RNA) where: Base-Base interactions energy: -316.773 where: short stacking energy: -173.908 Base-Backbone interact. energy: -0.771 local terms energy: -192.475588 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -45.723 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: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -419.345636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.345636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.345636 (E_RNA) where: Base-Base interactions energy: -243.631 where: short stacking energy: -119.021 Base-Backbone interact. energy: -0.082 local terms energy: -175.633034 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -25.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -259.575455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.575455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.575455 (E_RNA) where: Base-Base interactions energy: -131.335 where: short stacking energy: -101.212 Base-Backbone interact. energy: 0.061 local terms energy: -128.302195 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -9.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -201.056360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.056360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.056360 (E_RNA) where: Base-Base interactions energy: -57.549 where: short stacking energy: -54.326 Base-Backbone interact. energy: -0.357 local terms energy: -143.150870 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: 1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -231.701198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.701198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.701198 (E_RNA) where: Base-Base interactions energy: -95.420 where: short stacking energy: -71.662 Base-Backbone interact. energy: 2.273 local terms energy: -138.554390 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -4.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -797.340718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.340718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.340718 (E_RNA) where: Base-Base interactions energy: -556.249 where: short stacking energy: -225.943 Base-Backbone interact. energy: 0.446 local terms energy: -241.538359 where: bonds (distance) C4'-P energy: -53.343 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -65.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -722.095526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.095526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.095526 (E_RNA) where: Base-Base interactions energy: -487.600 where: short stacking energy: -204.791 Base-Backbone interact. energy: -0.818 local terms energy: -233.678444 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -64.683 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: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -718.480813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.480813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.480813 (E_RNA) where: Base-Base interactions energy: -476.961 where: short stacking energy: -210.378 Base-Backbone interact. energy: 0.771 local terms energy: -242.291254 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -68.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -602.731298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.731298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.731298 (E_RNA) where: Base-Base interactions energy: -371.195 where: short stacking energy: -181.533 Base-Backbone interact. energy: -0.093 local terms energy: -231.443415 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -63.419 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: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -588.096636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.096636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.096636 (E_RNA) where: Base-Base interactions energy: -372.765 where: short stacking energy: -177.459 Base-Backbone interact. energy: -0.227 local terms energy: -215.104009 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -56.506 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: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -472.289793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.289793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.289793 (E_RNA) where: Base-Base interactions energy: -275.933 where: short stacking energy: -133.636 Base-Backbone interact. energy: -0.669 local terms energy: -195.687295 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -39.055 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: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -428.858326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.858326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.858326 (E_RNA) where: Base-Base interactions energy: -247.769 where: short stacking energy: -132.243 Base-Backbone interact. energy: -1.482 local terms energy: -179.607696 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -31.410 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: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -283.424793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.424793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.424793 (E_RNA) where: Base-Base interactions energy: -141.708 where: short stacking energy: -76.018 Base-Backbone interact. energy: 1.289 local terms energy: -143.006401 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -210.895848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.895848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.895848 (E_RNA) where: Base-Base interactions energy: -73.602 where: short stacking energy: -64.499 Base-Backbone interact. energy: -0.178 local terms energy: -137.115886 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -2.278 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: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -212.761918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.761918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.761918 (E_RNA) where: Base-Base interactions energy: -86.183 where: short stacking energy: -74.470 Base-Backbone interact. energy: -0.654 local terms energy: -125.925890 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -767.334662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.334662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.334662 (E_RNA) where: Base-Base interactions energy: -536.136 where: short stacking energy: -216.045 Base-Backbone interact. energy: -0.694 local terms energy: -230.504108 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -64.825 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: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -734.174290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.174290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.174290 (E_RNA) where: Base-Base interactions energy: -503.920 where: short stacking energy: -221.070 Base-Backbone interact. energy: -1.131 local terms energy: -229.123971 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -64.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -726.907083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.907083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.907083 (E_RNA) where: Base-Base interactions energy: -503.179 where: short stacking energy: -199.061 Base-Backbone interact. energy: 2.307 local terms energy: -226.036009 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -66.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -586.024826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.024826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.024826 (E_RNA) where: Base-Base interactions energy: -371.931 where: short stacking energy: -173.168 Base-Backbone interact. energy: -0.952 local terms energy: -213.142539 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -54.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -598.632653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.632653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.632653 (E_RNA) where: Base-Base interactions energy: -385.413 where: short stacking energy: -174.742 Base-Backbone interact. energy: 0.611 local terms energy: -213.831297 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -467.146207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.146207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.146207 (E_RNA) where: Base-Base interactions energy: -301.521 where: short stacking energy: -160.541 Base-Backbone interact. energy: -0.268 local terms energy: -165.357999 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -34.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -459.503713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.503713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.503713 (E_RNA) where: Base-Base interactions energy: -301.129 where: short stacking energy: -143.668 Base-Backbone interact. energy: -1.330 local terms energy: -157.044249 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -32.611 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: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -272.776903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.776903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.776903 (E_RNA) where: Base-Base interactions energy: -140.384 where: short stacking energy: -82.104 Base-Backbone interact. energy: 0.886 local terms energy: -133.278690 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -0.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -211.065931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.065931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.065931 (E_RNA) where: Base-Base interactions energy: -70.788 where: short stacking energy: -59.999 Base-Backbone interact. energy: 0.066 local terms energy: -140.344450 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: 1.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -193.238969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.238969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.238969 (E_RNA) where: Base-Base interactions energy: -67.253 where: short stacking energy: -42.034 Base-Backbone interact. energy: -0.711 local terms energy: -125.274546 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: 9.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -789.170897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.170897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.170897 (E_RNA) where: Base-Base interactions energy: -548.827 where: short stacking energy: -215.610 Base-Backbone interact. energy: -1.516 local terms energy: -238.827349 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -69.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -730.262787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.262787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.262787 (E_RNA) where: Base-Base interactions energy: -488.995 where: short stacking energy: -214.417 Base-Backbone interact. energy: -0.993 local terms energy: -240.274689 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -57.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -686.325662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.325662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.325662 (E_RNA) where: Base-Base interactions energy: -461.043 where: short stacking energy: -193.303 Base-Backbone interact. energy: -0.564 local terms energy: -224.718060 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -50.532 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: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -598.256269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.256269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.256269 (E_RNA) where: Base-Base interactions energy: -387.492 where: short stacking energy: -187.175 Base-Backbone interact. energy: -0.296 local terms energy: -210.468481 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -62.843 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: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -583.105938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.105938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.105938 (E_RNA) where: Base-Base interactions energy: -367.180 where: short stacking energy: -183.425 Base-Backbone interact. energy: 0.379 local terms energy: -216.305207 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -51.454 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -54.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -473.918703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.918703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.918703 (E_RNA) where: Base-Base interactions energy: -295.722 where: short stacking energy: -146.997 Base-Backbone interact. energy: -1.788 local terms energy: -176.408801 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -430.200368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.200368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.200368 (E_RNA) where: Base-Base interactions energy: -271.524 where: short stacking energy: -122.340 Base-Backbone interact. energy: -1.284 local terms energy: -157.391430 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -282.203215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.203215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.203215 (E_RNA) where: Base-Base interactions energy: -133.470 where: short stacking energy: -69.314 Base-Backbone interact. energy: -1.049 local terms energy: -147.683528 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -9.467 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: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -206.417735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.417735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.417735 (E_RNA) where: Base-Base interactions energy: -80.955 where: short stacking energy: -62.586 Base-Backbone interact. energy: 0.321 local terms energy: -125.783879 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: 1.743 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: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -221.689439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.689439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.689439 (E_RNA) where: Base-Base interactions energy: -100.555 where: short stacking energy: -75.376 Base-Backbone interact. energy: 0.780 local terms energy: -121.914507 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -13.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -782.621324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.621324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.621324 (E_RNA) where: Base-Base interactions energy: -530.179 where: short stacking energy: -227.535 Base-Backbone interact. energy: -0.991 local terms energy: -251.451681 where: bonds (distance) C4'-P energy: -54.582 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -70.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -729.073788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.073788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.073788 (E_RNA) where: Base-Base interactions energy: -492.745 where: short stacking energy: -219.263 Base-Backbone interact. energy: -0.527 local terms energy: -235.801942 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -67.335 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: 319 Temperature: 1.000000 Total energy: -675.983638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.983638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.983638 (E_RNA) where: Base-Base interactions energy: -445.703 where: short stacking energy: -200.004 Base-Backbone interact. energy: -0.379 local terms energy: -229.902036 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -58.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -605.293375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.293375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.293375 (E_RNA) where: Base-Base interactions energy: -398.768 where: short stacking energy: -197.158 Base-Backbone interact. energy: -1.952 local terms energy: -204.573358 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -61.094 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: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -602.997700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.997700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.997700 (E_RNA) where: Base-Base interactions energy: -400.536 where: short stacking energy: -181.669 Base-Backbone interact. energy: -0.679 local terms energy: -201.782600 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -52.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -475.313381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.313381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.313381 (E_RNA) where: Base-Base interactions energy: -284.590 where: short stacking energy: -154.163 Base-Backbone interact. energy: -0.576 local terms energy: -190.147850 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -38.121 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: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -436.370129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.370129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.370129 (E_RNA) where: Base-Base interactions energy: -255.811 where: short stacking energy: -137.609 Base-Backbone interact. energy: -0.457 local terms energy: -180.102096 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -29.443 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: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -251.716180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.716180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.716180 (E_RNA) where: Base-Base interactions energy: -116.061 where: short stacking energy: -73.486 Base-Backbone interact. energy: -1.317 local terms energy: -134.337645 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -5.250 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: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -211.522689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.522689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.522689 (E_RNA) where: Base-Base interactions energy: -81.581 where: short stacking energy: -73.764 Base-Backbone interact. energy: -0.247 local terms energy: -129.694689 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -5.144 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: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -195.059995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.059995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.059995 (E_RNA) where: Base-Base interactions energy: -65.632 where: short stacking energy: -65.460 Base-Backbone interact. energy: -0.509 local terms energy: -128.918797 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: 1.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -781.913068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.913068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.913068 (E_RNA) where: Base-Base interactions energy: -543.763 where: short stacking energy: -225.448 Base-Backbone interact. energy: -0.966 local terms energy: -237.184125 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -67.627 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: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -735.582046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.582046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.582046 (E_RNA) where: Base-Base interactions energy: -488.935 where: short stacking energy: -224.307 Base-Backbone interact. energy: 0.116 local terms energy: -246.762819 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -66.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -689.287411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.287411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.287411 (E_RNA) where: Base-Base interactions energy: -473.928 where: short stacking energy: -192.355 Base-Backbone interact. energy: -0.756 local terms energy: -214.603069 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -59.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -623.062715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.062715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.062715 (E_RNA) where: Base-Base interactions energy: -403.060 where: short stacking energy: -185.818 Base-Backbone interact. energy: -0.367 local terms energy: -219.635652 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -57.138 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: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -571.723079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.723079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.723079 (E_RNA) where: Base-Base interactions energy: -372.490 where: short stacking energy: -176.686 Base-Backbone interact. energy: 1.903 local terms energy: -201.136794 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -483.777102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.777102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.777102 (E_RNA) where: Base-Base interactions energy: -301.599 where: short stacking energy: -153.583 Base-Backbone interact. energy: -1.697 local terms energy: -180.481438 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -470.122533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.122533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.122533 (E_RNA) where: Base-Base interactions energy: -272.776 where: short stacking energy: -149.959 Base-Backbone interact. energy: 0.185 local terms energy: -197.531556 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -256.071287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.071287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.071287 (E_RNA) where: Base-Base interactions energy: -100.727 where: short stacking energy: -75.122 Base-Backbone interact. energy: -0.372 local terms energy: -154.972178 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -19.208 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: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -238.833506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.833506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.833506 (E_RNA) where: Base-Base interactions energy: -110.212 where: short stacking energy: -64.668 Base-Backbone interact. energy: 0.868 local terms energy: -129.490417 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -8.526 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: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -201.841816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.841816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.841816 (E_RNA) where: Base-Base interactions energy: -55.920 where: short stacking energy: -41.735 Base-Backbone interact. energy: -1.953 local terms energy: -143.969231 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: 0.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -772.737638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.737638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.737638 (E_RNA) where: Base-Base interactions energy: -536.828 where: short stacking energy: -219.791 Base-Backbone interact. energy: -2.830 local terms energy: -233.080096 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -65.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -734.512064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.512064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.512064 (E_RNA) where: Base-Base interactions energy: -503.463 where: short stacking energy: -235.178 Base-Backbone interact. energy: 1.051 local terms energy: -232.099353 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -71.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -670.145183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.145183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.145183 (E_RNA) where: Base-Base interactions energy: -440.556 where: short stacking energy: -192.805 Base-Backbone interact. energy: -0.436 local terms energy: -229.153826 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -59.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -612.661063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.661063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.661063 (E_RNA) where: Base-Base interactions energy: -386.518 where: short stacking energy: -197.107 Base-Backbone interact. energy: -1.235 local terms energy: -224.908619 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -59.077 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: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -578.830533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.830533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.830533 (E_RNA) where: Base-Base interactions energy: -369.119 where: short stacking energy: -168.501 Base-Backbone interact. energy: -1.203 local terms energy: -208.508125 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -475.892161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.892161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.892161 (E_RNA) where: Base-Base interactions energy: -301.485 where: short stacking energy: -147.936 Base-Backbone interact. energy: -1.278 local terms energy: -173.128447 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -463.219493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.219493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.219493 (E_RNA) where: Base-Base interactions energy: -277.746 where: short stacking energy: -145.008 Base-Backbone interact. energy: -0.288 local terms energy: -185.185157 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -292.852194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.852194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.852194 (E_RNA) where: Base-Base interactions energy: -151.962 where: short stacking energy: -90.131 Base-Backbone interact. energy: -0.256 local terms energy: -140.633671 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -7.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -196.272169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.272169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.272169 (E_RNA) where: Base-Base interactions energy: -62.148 where: short stacking energy: -54.481 Base-Backbone interact. energy: -1.514 local terms energy: -132.609400 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -204.675449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.675449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.675449 (E_RNA) where: Base-Base interactions energy: -72.126 where: short stacking energy: -55.068 Base-Backbone interact. energy: -0.977 local terms energy: -131.572701 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -5.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -780.198214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.198214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.198214 (E_RNA) where: Base-Base interactions energy: -532.540 where: short stacking energy: -230.408 Base-Backbone interact. energy: -3.202 local terms energy: -244.456550 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -40.310 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: 322 Temperature: 0.950000 Total energy: -740.648648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.648648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.648648 (E_RNA) where: Base-Base interactions energy: -500.406 where: short stacking energy: -220.633 Base-Backbone interact. energy: -0.275 local terms energy: -239.967294 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -63.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -693.252458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.252458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.252458 (E_RNA) where: Base-Base interactions energy: -468.696 where: short stacking energy: -187.424 Base-Backbone interact. energy: -0.938 local terms energy: -223.618592 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -59.568 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: 322 Temperature: 1.050000 Total energy: -605.534971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.534971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.534971 (E_RNA) where: Base-Base interactions energy: -387.880 where: short stacking energy: -191.224 Base-Backbone interact. energy: -0.551 local terms energy: -217.104115 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -56.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -575.487274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.487274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.487274 (E_RNA) where: Base-Base interactions energy: -374.441 where: short stacking energy: -175.038 Base-Backbone interact. energy: -0.617 local terms energy: -200.430075 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -52.071 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: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -484.859363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.859363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.859363 (E_RNA) where: Base-Base interactions energy: -308.416 where: short stacking energy: -139.833 Base-Backbone interact. energy: -0.256 local terms energy: -176.187536 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -33.595 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: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -489.958271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.958271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.958271 (E_RNA) where: Base-Base interactions energy: -309.473 where: short stacking energy: -139.868 Base-Backbone interact. energy: -0.475 local terms energy: -180.010655 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -279.255215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.255215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.255215 (E_RNA) where: Base-Base interactions energy: -124.074 where: short stacking energy: -86.742 Base-Backbone interact. energy: -0.744 local terms energy: -154.437426 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -12.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -224.741059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.741059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.741059 (E_RNA) where: Base-Base interactions energy: -85.756 where: short stacking energy: -67.116 Base-Backbone interact. energy: -0.872 local terms energy: -138.113334 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -0.665 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: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -201.306872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.306872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.306872 (E_RNA) where: Base-Base interactions energy: -62.775 where: short stacking energy: -53.148 Base-Backbone interact. energy: 1.381 local terms energy: -139.913141 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: 0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -771.845672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.845672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.845672 (E_RNA) where: Base-Base interactions energy: -521.454 where: short stacking energy: -224.332 Base-Backbone interact. energy: -1.885 local terms energy: -248.506911 where: bonds (distance) C4'-P energy: -51.920 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -74.382 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: 323 Temperature: 0.950000 Total energy: -733.742081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.742081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.742081 (E_RNA) where: Base-Base interactions energy: -500.670 where: short stacking energy: -220.674 Base-Backbone interact. energy: -0.825 local terms energy: -232.247594 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -65.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -724.390549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.390549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.390549 (E_RNA) where: Base-Base interactions energy: -502.186 where: short stacking energy: -228.243 Base-Backbone interact. energy: -0.492 local terms energy: -221.712522 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -66.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -608.563235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.563235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.563235 (E_RNA) where: Base-Base interactions energy: -392.760 where: short stacking energy: -187.200 Base-Backbone interact. energy: -0.478 local terms energy: -215.325120 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -45.027 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -56.266 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: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -580.494568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.494568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.494568 (E_RNA) where: Base-Base interactions energy: -381.885 where: short stacking energy: -164.917 Base-Backbone interact. energy: -1.566 local terms energy: -197.043252 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -51.976 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: 323 Temperature: 1.150000 Total energy: -494.557506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.557506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.557506 (E_RNA) where: Base-Base interactions energy: -299.925 where: short stacking energy: -151.080 Base-Backbone interact. energy: -0.124 local terms energy: -194.508522 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -36.828 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: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -505.824614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.824614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.824614 (E_RNA) where: Base-Base interactions energy: -341.704 where: short stacking energy: -136.877 Base-Backbone interact. energy: 0.717 local terms energy: -164.837612 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -31.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -277.228022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.228022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.228022 (E_RNA) where: Base-Base interactions energy: -110.637 where: short stacking energy: -88.718 Base-Backbone interact. energy: -0.614 local terms energy: -165.977506 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -14.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -229.583575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.583575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.583575 (E_RNA) where: Base-Base interactions energy: -90.556 where: short stacking energy: -70.468 Base-Backbone interact. energy: 1.257 local terms energy: -140.285204 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -12.104 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: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -208.825295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.825295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.825295 (E_RNA) where: Base-Base interactions energy: -75.974 where: short stacking energy: -67.608 Base-Backbone interact. energy: -1.034 local terms energy: -131.816866 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -5.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -770.497231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.497231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.497231 (E_RNA) where: Base-Base interactions energy: -523.987 where: short stacking energy: -219.680 Base-Backbone interact. energy: 1.769 local terms energy: -248.279010 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -72.145 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: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -734.868334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.868334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.868334 (E_RNA) where: Base-Base interactions energy: -498.196 where: short stacking energy: -217.233 Base-Backbone interact. energy: 0.545 local terms energy: -237.217648 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -63.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -736.880965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.880965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.880965 (E_RNA) where: Base-Base interactions energy: -488.585 where: short stacking energy: -217.177 Base-Backbone interact. energy: -1.753 local terms energy: -246.543339 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -69.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -634.225822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.225822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.225822 (E_RNA) where: Base-Base interactions energy: -404.168 where: short stacking energy: -207.140 Base-Backbone interact. energy: -3.062 local terms energy: -226.995889 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -56.711 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: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -591.755189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.755189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.755189 (E_RNA) where: Base-Base interactions energy: -388.896 where: short stacking energy: -185.577 Base-Backbone interact. energy: -1.218 local terms energy: -201.640871 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -480.522097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.522097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.522097 (E_RNA) where: Base-Base interactions energy: -284.844 where: short stacking energy: -152.563 Base-Backbone interact. energy: -2.206 local terms energy: -193.472251 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -484.999731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.999731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.999731 (E_RNA) where: Base-Base interactions energy: -298.952 where: short stacking energy: -142.909 Base-Backbone interact. energy: -0.737 local terms energy: -185.310879 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -30.231 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: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -226.829881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.829881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.829881 (E_RNA) where: Base-Base interactions energy: -85.130 where: short stacking energy: -59.067 Base-Backbone interact. energy: -1.503 local terms energy: -140.196849 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -211.224016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.224016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.224016 (E_RNA) where: Base-Base interactions energy: -66.190 where: short stacking energy: -60.611 Base-Backbone interact. energy: -0.510 local terms energy: -144.524043 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -2.871 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: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -192.314824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.314824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.314824 (E_RNA) where: Base-Base interactions energy: -60.685 where: short stacking energy: -57.060 Base-Backbone interact. energy: 1.130 local terms energy: -132.760471 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: 5.407 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: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -760.865097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.865097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.865097 (E_RNA) where: Base-Base interactions energy: -514.168 where: short stacking energy: -227.171 Base-Backbone interact. energy: -1.558 local terms energy: -245.138579 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -73.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -745.486815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.486815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.486815 (E_RNA) where: Base-Base interactions energy: -515.871 where: short stacking energy: -219.838 Base-Backbone interact. energy: -0.266 local terms energy: -229.349485 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -67.365 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: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -707.717224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.717224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.717224 (E_RNA) where: Base-Base interactions energy: -477.455 where: short stacking energy: -214.214 Base-Backbone interact. energy: -3.436 local terms energy: -226.825868 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -64.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -611.325179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.325179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.325179 (E_RNA) where: Base-Base interactions energy: -398.009 where: short stacking energy: -182.517 Base-Backbone interact. energy: -0.424 local terms energy: -212.892316 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -61.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -605.436234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.436234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.436234 (E_RNA) where: Base-Base interactions energy: -393.805 where: short stacking energy: -182.745 Base-Backbone interact. energy: -1.415 local terms energy: -210.215779 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -62.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -508.297476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.297476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.297476 (E_RNA) where: Base-Base interactions energy: -338.447 where: short stacking energy: -133.904 Base-Backbone interact. energy: -0.095 local terms energy: -169.755165 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -444.437260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.437260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.437260 (E_RNA) where: Base-Base interactions energy: -273.593 where: short stacking energy: -125.938 Base-Backbone interact. energy: -0.806 local terms energy: -170.038014 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -233.947356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.947356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.947356 (E_RNA) where: Base-Base interactions energy: -97.958 where: short stacking energy: -81.773 Base-Backbone interact. energy: 2.275 local terms energy: -138.264317 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: 0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -222.119163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.119163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.119163 (E_RNA) where: Base-Base interactions energy: -91.054 where: short stacking energy: -65.460 Base-Backbone interact. energy: 0.721 local terms energy: -131.786635 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -2.801 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: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -191.992404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.992404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.992404 (E_RNA) where: Base-Base interactions energy: -65.005 where: short stacking energy: -52.171 Base-Backbone interact. energy: -0.515 local terms energy: -126.472847 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: 2.305 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: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -763.719748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.719748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.719748 (E_RNA) where: Base-Base interactions energy: -516.894 where: short stacking energy: -227.317 Base-Backbone interact. energy: -1.301 local terms energy: -245.525115 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -71.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -745.756027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.756027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.756027 (E_RNA) where: Base-Base interactions energy: -510.029 where: short stacking energy: -226.103 Base-Backbone interact. energy: -0.680 local terms energy: -235.046349 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -68.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -700.524488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.524488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.524488 (E_RNA) where: Base-Base interactions energy: -478.372 where: short stacking energy: -221.360 Base-Backbone interact. energy: -1.067 local terms energy: -221.085813 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -62.718 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: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -602.802477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.802477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.802477 (E_RNA) where: Base-Base interactions energy: -390.132 where: short stacking energy: -192.751 Base-Backbone interact. energy: 0.239 local terms energy: -212.909924 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -54.314 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: 326 Temperature: 1.100000 Total energy: -611.776104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.776104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.776104 (E_RNA) where: Base-Base interactions energy: -411.923 where: short stacking energy: -179.413 Base-Backbone interact. energy: -0.965 local terms energy: -198.888805 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -503.053267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.053267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.053267 (E_RNA) where: Base-Base interactions energy: -312.440 where: short stacking energy: -148.708 Base-Backbone interact. energy: 0.016 local terms energy: -190.628404 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -40.248 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: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -415.780258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.780258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.780258 (E_RNA) where: Base-Base interactions energy: -246.284 where: short stacking energy: -136.941 Base-Backbone interact. energy: -0.549 local terms energy: -168.947526 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -29.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -248.105498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.105498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.105498 (E_RNA) where: Base-Base interactions energy: -79.770 where: short stacking energy: -78.227 Base-Backbone interact. energy: -0.550 local terms energy: -167.785813 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -14.835 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: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -209.136232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.136232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.136232 (E_RNA) where: Base-Base interactions energy: -92.170 where: short stacking energy: -49.706 Base-Backbone interact. energy: -0.602 local terms energy: -116.364346 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: 9.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -198.654592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.654592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.654592 (E_RNA) where: Base-Base interactions energy: -58.187 where: short stacking energy: -52.881 Base-Backbone interact. energy: -2.217 local terms energy: -138.250977 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -20.618 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: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -762.256905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.256905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.256905 (E_RNA) where: Base-Base interactions energy: -519.109 where: short stacking energy: -231.373 Base-Backbone interact. energy: -1.289 local terms energy: -241.858617 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -71.882 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: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -755.030297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.030297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.030297 (E_RNA) where: Base-Base interactions energy: -520.533 where: short stacking energy: -228.480 Base-Backbone interact. energy: -2.011 local terms energy: -232.486219 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -50.042 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -64.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -712.430064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.430064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.430064 (E_RNA) where: Base-Base interactions energy: -478.740 where: short stacking energy: -226.336 Base-Backbone interact. energy: 1.721 local terms energy: -235.410386 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -41.489 tors. eta vs tors. theta energy: -67.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -618.791789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.791789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.791789 (E_RNA) where: Base-Base interactions energy: -407.596 where: short stacking energy: -187.485 Base-Backbone interact. energy: -0.631 local terms energy: -210.565354 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -59.856 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: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -573.212921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.212921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.212921 (E_RNA) where: Base-Base interactions energy: -375.038 where: short stacking energy: -178.460 Base-Backbone interact. energy: -1.495 local terms energy: -196.679772 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -472.255683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.255683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.255683 (E_RNA) where: Base-Base interactions energy: -296.325 where: short stacking energy: -132.329 Base-Backbone interact. energy: -0.510 local terms energy: -175.421084 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -31.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -454.820773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.820773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.820773 (E_RNA) where: Base-Base interactions energy: -273.052 where: short stacking energy: -150.383 Base-Backbone interact. energy: 1.042 local terms energy: -182.810982 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -246.018119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.018119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.018119 (E_RNA) where: Base-Base interactions energy: -93.529 where: short stacking energy: -93.529 Base-Backbone interact. energy: -1.386 local terms energy: -151.103393 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -8.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -238.338846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.338846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.338846 (E_RNA) where: Base-Base interactions energy: -115.295 where: short stacking energy: -83.700 Base-Backbone interact. energy: -0.920 local terms energy: -122.124390 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -193.069456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.069456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.069456 (E_RNA) where: Base-Base interactions energy: -81.341 where: short stacking energy: -58.172 Base-Backbone interact. energy: 0.221 local terms energy: -111.949373 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -5.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -756.345319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.345319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.345319 (E_RNA) where: Base-Base interactions energy: -501.991 where: short stacking energy: -213.006 Base-Backbone interact. energy: -2.155 local terms energy: -252.198502 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -68.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -735.446067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.446067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.446067 (E_RNA) where: Base-Base interactions energy: -504.738 where: short stacking energy: -217.670 Base-Backbone interact. energy: -1.101 local terms energy: -229.607011 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -66.278 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: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -711.210346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.210346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.210346 (E_RNA) where: Base-Base interactions energy: -471.864 where: short stacking energy: -217.739 Base-Backbone interact. energy: -3.658 local terms energy: -235.688565 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -68.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -635.862955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.862955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.862955 (E_RNA) where: Base-Base interactions energy: -416.211 where: short stacking energy: -194.097 Base-Backbone interact. energy: -0.141 local terms energy: -219.510890 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -53.684 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: 328 Temperature: 1.100000 Total energy: -497.879999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.879999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.879999 (E_RNA) where: Base-Base interactions energy: -323.357 where: short stacking energy: -133.175 Base-Backbone interact. energy: -0.998 local terms energy: -173.525504 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -543.254905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.254905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.254905 (E_RNA) where: Base-Base interactions energy: -330.977 where: short stacking energy: -169.750 Base-Backbone interact. energy: 0.253 local terms energy: -212.530398 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -55.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -450.255371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.255371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.255371 (E_RNA) where: Base-Base interactions energy: -285.905 where: short stacking energy: -145.646 Base-Backbone interact. energy: -1.164 local terms energy: -163.186897 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -242.240694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.240694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.240694 (E_RNA) where: Base-Base interactions energy: -88.471 where: short stacking energy: -78.643 Base-Backbone interact. energy: 0.468 local terms energy: -154.237182 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -4.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -264.854836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.854836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.854836 (E_RNA) where: Base-Base interactions energy: -108.622 where: short stacking energy: -81.384 Base-Backbone interact. energy: 0.306 local terms energy: -156.539118 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -1.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -193.537912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.537912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.537912 (E_RNA) where: Base-Base interactions energy: -52.976 where: short stacking energy: -43.975 Base-Backbone interact. energy: -0.957 local terms energy: -139.604776 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: 2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -761.652472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.652472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.652472 (E_RNA) where: Base-Base interactions energy: -515.787 where: short stacking energy: -220.592 Base-Backbone interact. energy: -0.993 local terms energy: -244.872909 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -40.309 tors. eta vs tors. theta energy: -68.399 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: 329 Temperature: 0.950000 Total energy: -733.861791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.861791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.861791 (E_RNA) where: Base-Base interactions energy: -496.834 where: short stacking energy: -209.574 Base-Backbone interact. energy: -0.933 local terms energy: -236.094401 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -63.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -712.528541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.528541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.528541 (E_RNA) where: Base-Base interactions energy: -483.368 where: short stacking energy: -214.965 Base-Backbone interact. energy: -0.477 local terms energy: -228.684423 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -68.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -621.257233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.257233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.257233 (E_RNA) where: Base-Base interactions energy: -413.676 where: short stacking energy: -186.249 Base-Backbone interact. energy: -0.187 local terms energy: -207.394470 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -52.703 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: 329 Temperature: 1.100000 Total energy: -518.130035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.130035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.130035 (E_RNA) where: Base-Base interactions energy: -317.650 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.654 local terms energy: -199.825378 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -535.148581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.148581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.148581 (E_RNA) where: Base-Base interactions energy: -330.543 where: short stacking energy: -145.913 Base-Backbone interact. energy: 0.660 local terms energy: -205.265487 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -442.570223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.570223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.570223 (E_RNA) where: Base-Base interactions energy: -257.534 where: short stacking energy: -121.021 Base-Backbone interact. energy: -1.134 local terms energy: -183.902345 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -26.791 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: 329 Temperature: 1.250000 Total energy: -220.500558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.500558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.500558 (E_RNA) where: Base-Base interactions energy: -89.590 where: short stacking energy: -58.799 Base-Backbone interact. energy: -0.410 local terms energy: -130.500200 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: 5.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -209.411322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.411322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.411322 (E_RNA) where: Base-Base interactions energy: -87.250 where: short stacking energy: -83.511 Base-Backbone interact. energy: -2.530 local terms energy: -119.630386 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -8.384 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: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -190.869497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.869497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.869497 (E_RNA) where: Base-Base interactions energy: -68.132 where: short stacking energy: -64.603 Base-Backbone interact. energy: -0.145 local terms energy: -122.592518 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: 1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -760.936239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.936239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.936239 (E_RNA) where: Base-Base interactions energy: -507.174 where: short stacking energy: -204.126 Base-Backbone interact. energy: -0.767 local terms energy: -252.995087 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -69.592 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: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -736.999956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.999956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.999956 (E_RNA) where: Base-Base interactions energy: -502.031 where: short stacking energy: -218.414 Base-Backbone interact. energy: 1.897 local terms energy: -236.865609 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -64.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -692.861217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.861217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.861217 (E_RNA) where: Base-Base interactions energy: -466.785 where: short stacking energy: -207.703 Base-Backbone interact. energy: -1.909 local terms energy: -224.167170 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -66.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -607.730086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.730086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.730086 (E_RNA) where: Base-Base interactions energy: -383.652 where: short stacking energy: -176.785 Base-Backbone interact. energy: -0.201 local terms energy: -223.877182 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -44.838 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -567.116272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.116272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.116272 (E_RNA) where: Base-Base interactions energy: -353.494 where: short stacking energy: -177.638 Base-Backbone interact. energy: -0.805 local terms energy: -212.817976 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -52.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -507.442617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.442617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.442617 (E_RNA) where: Base-Base interactions energy: -310.281 where: short stacking energy: -147.903 Base-Backbone interact. energy: 0.034 local terms energy: -197.196288 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -38.443 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: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -409.929613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.929613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.929613 (E_RNA) where: Base-Base interactions energy: -246.250 where: short stacking energy: -132.440 Base-Backbone interact. energy: -1.033 local terms energy: -162.646603 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -30.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -298.346475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.346475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.346475 (E_RNA) where: Base-Base interactions energy: -161.993 where: short stacking energy: -95.567 Base-Backbone interact. energy: -0.218 local terms energy: -136.134815 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -13.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -195.955375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.955375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.955375 (E_RNA) where: Base-Base interactions energy: -72.645 where: short stacking energy: -53.908 Base-Backbone interact. energy: 1.098 local terms energy: -124.408084 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: 5.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -200.127011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.127011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.127011 (E_RNA) where: Base-Base interactions energy: -57.841 where: short stacking energy: -57.458 Base-Backbone interact. energy: 1.536 local terms energy: -143.821718 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -3.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -758.771046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.771046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.771046 (E_RNA) where: Base-Base interactions energy: -509.001 where: short stacking energy: -228.571 Base-Backbone interact. energy: -1.401 local terms energy: -248.369021 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -65.938 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: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -708.198550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.198550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.198550 (E_RNA) where: Base-Base interactions energy: -470.145 where: short stacking energy: -190.821 Base-Backbone interact. energy: -1.601 local terms energy: -236.453108 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -72.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -687.321837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.321837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.321837 (E_RNA) where: Base-Base interactions energy: -477.888 where: short stacking energy: -196.351 Base-Backbone interact. energy: -0.751 local terms energy: -208.681984 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -57.527 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: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -604.133468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.133468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.133468 (E_RNA) where: Base-Base interactions energy: -380.797 where: short stacking energy: -187.639 Base-Backbone interact. energy: 1.281 local terms energy: -224.616919 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -31.081 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: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -598.400055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.400055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.400055 (E_RNA) where: Base-Base interactions energy: -391.551 where: short stacking energy: -179.576 Base-Backbone interact. energy: -0.179 local terms energy: -206.670231 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -48.413 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: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -507.087722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.087722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.087722 (E_RNA) where: Base-Base interactions energy: -330.374 where: short stacking energy: -140.919 Base-Backbone interact. energy: 0.690 local terms energy: -177.403971 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -32.760 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: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -436.476306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.476306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.476306 (E_RNA) where: Base-Base interactions energy: -246.135 where: short stacking energy: -135.742 Base-Backbone interact. energy: -1.519 local terms energy: -188.822178 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -289.607780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.607780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.607780 (E_RNA) where: Base-Base interactions energy: -129.391 where: short stacking energy: -73.712 Base-Backbone interact. energy: -0.075 local terms energy: -160.142226 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -216.952425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.952425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.952425 (E_RNA) where: Base-Base interactions energy: -88.450 where: short stacking energy: -83.104 Base-Backbone interact. energy: 3.596 local terms energy: -132.098358 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -5.239 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: 331 Temperature: 1.350000 Total energy: -197.997010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.997010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.997010 (E_RNA) where: Base-Base interactions energy: -56.261 where: short stacking energy: -49.556 Base-Backbone interact. energy: -1.924 local terms energy: -139.812251 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -769.098122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.098122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.098122 (E_RNA) where: Base-Base interactions energy: -533.512 where: short stacking energy: -225.394 Base-Backbone interact. energy: -2.359 local terms energy: -233.226765 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -71.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -727.670029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.670029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.670029 (E_RNA) where: Base-Base interactions energy: -503.344 where: short stacking energy: -223.931 Base-Backbone interact. energy: -0.749 local terms energy: -223.577812 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -68.696 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: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -705.314186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.314186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.314186 (E_RNA) where: Base-Base interactions energy: -474.725 where: short stacking energy: -210.517 Base-Backbone interact. energy: -1.159 local terms energy: -229.430290 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -66.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -622.698837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.698837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.698837 (E_RNA) where: Base-Base interactions energy: -386.765 where: short stacking energy: -189.853 Base-Backbone interact. energy: -0.073 local terms energy: -235.860929 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -57.088 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: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -594.594232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.594232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.594232 (E_RNA) where: Base-Base interactions energy: -389.393 where: short stacking energy: -171.968 Base-Backbone interact. energy: -0.473 local terms energy: -204.728340 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -477.422053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.422053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.422053 (E_RNA) where: Base-Base interactions energy: -306.859 where: short stacking energy: -146.077 Base-Backbone interact. energy: 4.086 local terms energy: -174.648788 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -29.087 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: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -399.322568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.322568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.322568 (E_RNA) where: Base-Base interactions energy: -233.901 where: short stacking energy: -137.198 Base-Backbone interact. energy: -0.614 local terms energy: -164.807563 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -238.716919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.716919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.716919 (E_RNA) where: Base-Base interactions energy: -106.097 where: short stacking energy: -68.065 Base-Backbone interact. energy: -0.557 local terms energy: -132.063055 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -3.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -230.279140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.279140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.279140 (E_RNA) where: Base-Base interactions energy: -95.949 where: short stacking energy: -77.856 Base-Backbone interact. energy: -0.035 local terms energy: -134.295411 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -8.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -182.808371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.808371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.808371 (E_RNA) where: Base-Base interactions energy: -58.246 where: short stacking energy: -51.427 Base-Backbone interact. energy: 0.627 local terms energy: -125.188901 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: 3.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -754.319898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.319898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.319898 (E_RNA) where: Base-Base interactions energy: -512.981 where: short stacking energy: -227.437 Base-Backbone interact. energy: -0.991 local terms energy: -240.347980 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -64.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -710.858576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.858576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.858576 (E_RNA) where: Base-Base interactions energy: -486.662 where: short stacking energy: -223.388 Base-Backbone interact. energy: -0.920 local terms energy: -223.276967 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -66.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -688.694183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.694183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.694183 (E_RNA) where: Base-Base interactions energy: -469.772 where: short stacking energy: -217.834 Base-Backbone interact. energy: -0.952 local terms energy: -217.969996 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -61.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -596.864789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.864789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.864789 (E_RNA) where: Base-Base interactions energy: -389.275 where: short stacking energy: -175.735 Base-Backbone interact. energy: -2.009 local terms energy: -205.580532 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -46.042 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: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -558.855534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.855534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.855534 (E_RNA) where: Base-Base interactions energy: -355.993 where: short stacking energy: -183.685 Base-Backbone interact. energy: -0.959 local terms energy: -201.903504 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -509.217741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.217741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.217741 (E_RNA) where: Base-Base interactions energy: -318.818 where: short stacking energy: -150.283 Base-Backbone interact. energy: -0.543 local terms energy: -189.856662 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -45.700 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: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -347.863742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.863742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.863742 (E_RNA) where: Base-Base interactions energy: -194.665 where: short stacking energy: -111.451 Base-Backbone interact. energy: -0.991 local terms energy: -152.208328 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -7.231 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: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -222.405651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.405651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.405651 (E_RNA) where: Base-Base interactions energy: -85.490 where: short stacking energy: -75.488 Base-Backbone interact. energy: -0.851 local terms energy: -136.064071 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: 3.993 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: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -225.293943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.293943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.293943 (E_RNA) where: Base-Base interactions energy: -87.698 where: short stacking energy: -78.885 Base-Backbone interact. energy: 0.367 local terms energy: -137.962802 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -204.698909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.698909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.698909 (E_RNA) where: Base-Base interactions energy: -65.682 where: short stacking energy: -63.923 Base-Backbone interact. energy: -1.652 local terms energy: -137.365297 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: 3.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -771.558627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.558627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.558627 (E_RNA) where: Base-Base interactions energy: -516.943 where: short stacking energy: -237.182 Base-Backbone interact. energy: -0.268 local terms energy: -254.347426 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -39.755 tors. eta vs tors. theta energy: -70.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -726.173198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.173198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.173198 (E_RNA) where: Base-Base interactions energy: -489.032 where: short stacking energy: -215.959 Base-Backbone interact. energy: -1.108 local terms energy: -236.032999 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -67.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -699.908216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.908216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.908216 (E_RNA) where: Base-Base interactions energy: -474.162 where: short stacking energy: -205.267 Base-Backbone interact. energy: -0.786 local terms energy: -224.960676 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -595.946926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.946926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.946926 (E_RNA) where: Base-Base interactions energy: -377.041 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.874 local terms energy: -218.032571 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -39.761 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -570.688016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.688016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.688016 (E_RNA) where: Base-Base interactions energy: -361.528 where: short stacking energy: -179.271 Base-Backbone interact. energy: 0.168 local terms energy: -209.327896 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -54.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -501.834990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.834990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.834990 (E_RNA) where: Base-Base interactions energy: -304.394 where: short stacking energy: -150.819 Base-Backbone interact. energy: -1.202 local terms energy: -196.238952 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -368.964068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.964068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.964068 (E_RNA) where: Base-Base interactions energy: -205.317 where: short stacking energy: -112.829 Base-Backbone interact. energy: -0.577 local terms energy: -163.069820 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -25.059 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: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -228.568969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.568969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.568969 (E_RNA) where: Base-Base interactions energy: -115.252 where: short stacking energy: -60.149 Base-Backbone interact. energy: -2.079 local terms energy: -111.237939 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: 6.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -223.260771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.260771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.260771 (E_RNA) where: Base-Base interactions energy: -81.592 where: short stacking energy: -72.306 Base-Backbone interact. energy: -1.775 local terms energy: -139.893287 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: 3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -199.351109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.351109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.351109 (E_RNA) where: Base-Base interactions energy: -52.775 where: short stacking energy: -51.135 Base-Backbone interact. energy: -0.486 local terms energy: -146.090414 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: 3.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -761.997340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.997340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.997340 (E_RNA) where: Base-Base interactions energy: -511.558 where: short stacking energy: -222.026 Base-Backbone interact. energy: -2.116 local terms energy: -248.323322 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -53.090 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -69.793 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: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -729.636981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.636981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.636981 (E_RNA) where: Base-Base interactions energy: -491.141 where: short stacking energy: -220.913 Base-Backbone interact. energy: -2.216 local terms energy: -236.279720 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -70.040 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: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -699.240506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.240506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.240506 (E_RNA) where: Base-Base interactions energy: -455.196 where: short stacking energy: -193.759 Base-Backbone interact. energy: -1.870 local terms energy: -242.175105 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -64.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -627.411999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.411999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.411999 (E_RNA) where: Base-Base interactions energy: -404.169 where: short stacking energy: -184.609 Base-Backbone interact. energy: -0.350 local terms energy: -222.893095 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -58.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -575.121221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.121221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.121221 (E_RNA) where: Base-Base interactions energy: -364.626 where: short stacking energy: -175.629 Base-Backbone interact. energy: -0.132 local terms energy: -210.363211 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -54.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -486.934599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.934599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.934599 (E_RNA) where: Base-Base interactions energy: -303.986 where: short stacking energy: -127.548 Base-Backbone interact. energy: -0.988 local terms energy: -181.960696 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -394.992818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.992818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.992818 (E_RNA) where: Base-Base interactions energy: -229.543 where: short stacking energy: -129.841 Base-Backbone interact. energy: 1.220 local terms energy: -166.669782 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -226.167384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.167384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.167384 (E_RNA) where: Base-Base interactions energy: -91.280 where: short stacking energy: -80.245 Base-Backbone interact. energy: 4.109 local terms energy: -138.997108 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -12.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -194.368268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.368268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.368268 (E_RNA) where: Base-Base interactions energy: -70.880 where: short stacking energy: -63.641 Base-Backbone interact. energy: -0.609 local terms energy: -122.879459 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: 9.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -182.383864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.383864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.383864 (E_RNA) where: Base-Base interactions energy: -56.180 where: short stacking energy: -52.343 Base-Backbone interact. energy: 0.502 local terms energy: -126.706614 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: 19.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -781.343175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.343175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.343175 (E_RNA) where: Base-Base interactions energy: -530.090 where: short stacking energy: -223.240 Base-Backbone interact. energy: -0.841 local terms energy: -250.412026 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -70.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -709.659877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.659877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.659877 (E_RNA) where: Base-Base interactions energy: -472.321 where: short stacking energy: -221.549 Base-Backbone interact. energy: -0.129 local terms energy: -237.209054 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -67.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -714.049715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.049715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.049715 (E_RNA) where: Base-Base interactions energy: -471.917 where: short stacking energy: -206.364 Base-Backbone interact. energy: -1.449 local terms energy: -240.684199 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -63.470 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: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -619.790533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.790533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.790533 (E_RNA) where: Base-Base interactions energy: -403.027 where: short stacking energy: -174.661 Base-Backbone interact. energy: -1.050 local terms energy: -215.713825 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -57.217 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: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -596.040963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.040963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.040963 (E_RNA) where: Base-Base interactions energy: -378.149 where: short stacking energy: -166.578 Base-Backbone interact. energy: -1.085 local terms energy: -216.807481 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -56.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -506.556818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.556818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.556818 (E_RNA) where: Base-Base interactions energy: -318.670 where: short stacking energy: -152.373 Base-Backbone interact. energy: -0.766 local terms energy: -187.120272 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -446.591888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.591888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.591888 (E_RNA) where: Base-Base interactions energy: -269.788 where: short stacking energy: -144.077 Base-Backbone interact. energy: -2.097 local terms energy: -174.706936 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -224.943038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.943038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.943038 (E_RNA) where: Base-Base interactions energy: -72.134 where: short stacking energy: -63.289 Base-Backbone interact. energy: -1.080 local terms energy: -151.728448 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -3.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -195.317152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.317152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.317152 (E_RNA) where: Base-Base interactions energy: -64.488 where: short stacking energy: -53.100 Base-Backbone interact. energy: 1.298 local terms energy: -132.127494 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -5.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -195.461419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.461419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.461419 (E_RNA) where: Base-Base interactions energy: -65.660 where: short stacking energy: -56.383 Base-Backbone interact. energy: 0.150 local terms energy: -129.952002 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -1.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -784.031468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.031468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.031468 (E_RNA) where: Base-Base interactions energy: -532.225 where: short stacking energy: -240.110 Base-Backbone interact. energy: -1.327 local terms energy: -250.478728 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -66.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -723.346095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.346095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.346095 (E_RNA) where: Base-Base interactions energy: -477.318 where: short stacking energy: -203.127 Base-Backbone interact. energy: -0.630 local terms energy: -245.398050 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -64.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -704.542986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.542986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.542986 (E_RNA) where: Base-Base interactions energy: -480.721 where: short stacking energy: -216.739 Base-Backbone interact. energy: 2.951 local terms energy: -226.772745 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -64.579 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: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -637.167274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.167274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.167274 (E_RNA) where: Base-Base interactions energy: -408.482 where: short stacking energy: -195.634 Base-Backbone interact. energy: -1.821 local terms energy: -226.864375 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -55.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -568.694841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.694841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.694841 (E_RNA) where: Base-Base interactions energy: -359.106 where: short stacking energy: -176.261 Base-Backbone interact. energy: -2.055 local terms energy: -207.533148 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -518.385078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.385078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.385078 (E_RNA) where: Base-Base interactions energy: -338.089 where: short stacking energy: -148.152 Base-Backbone interact. energy: -1.017 local terms energy: -179.279342 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -38.786 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: 337 Temperature: 1.200000 Total energy: -461.254464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.254464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.254464 (E_RNA) where: Base-Base interactions energy: -277.472 where: short stacking energy: -139.679 Base-Backbone interact. energy: 0.750 local terms energy: -184.532297 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -235.139877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.139877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.139877 (E_RNA) where: Base-Base interactions energy: -104.134 where: short stacking energy: -64.216 Base-Backbone interact. energy: 0.017 local terms energy: -131.022736 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: 7.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -206.383211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.383211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.383211 (E_RNA) where: Base-Base interactions energy: -59.547 where: short stacking energy: -48.658 Base-Backbone interact. energy: 0.816 local terms energy: -147.652325 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: 0.105 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: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -188.158263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.158263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.158263 (E_RNA) where: Base-Base interactions energy: -59.059 where: short stacking energy: -53.027 Base-Backbone interact. energy: 0.328 local terms energy: -129.426403 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: 4.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -782.397659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.397659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.397659 (E_RNA) where: Base-Base interactions energy: -529.204 where: short stacking energy: -223.982 Base-Backbone interact. energy: -0.658 local terms energy: -252.535852 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -73.698 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: 338 Temperature: 0.950000 Total energy: -732.483507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.483507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.483507 (E_RNA) where: Base-Base interactions energy: -495.414 where: short stacking energy: -200.489 Base-Backbone interact. energy: -0.462 local terms energy: -236.607700 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -62.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -671.673279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.673279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.673279 (E_RNA) where: Base-Base interactions energy: -461.254 where: short stacking energy: -206.028 Base-Backbone interact. energy: -0.896 local terms energy: -209.523834 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -60.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -611.514548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.514548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.514548 (E_RNA) where: Base-Base interactions energy: -390.754 where: short stacking energy: -183.794 Base-Backbone interact. energy: -1.247 local terms energy: -219.513349 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -51.384 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: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -587.434138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.434138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.434138 (E_RNA) where: Base-Base interactions energy: -370.941 where: short stacking energy: -180.073 Base-Backbone interact. energy: -0.263 local terms energy: -216.230296 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -522.614759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.614759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.614759 (E_RNA) where: Base-Base interactions energy: -347.262 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.966 local terms energy: -174.386756 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -40.013 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: 338 Temperature: 1.200000 Total energy: -432.475994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.475994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.475994 (E_RNA) where: Base-Base interactions energy: -255.585 where: short stacking energy: -129.338 Base-Backbone interact. energy: 0.612 local terms energy: -177.503058 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -28.936 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: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -260.058437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.058437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.058437 (E_RNA) where: Base-Base interactions energy: -111.501 where: short stacking energy: -83.720 Base-Backbone interact. energy: 2.133 local terms energy: -150.690909 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -13.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -220.554287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.554287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.554287 (E_RNA) where: Base-Base interactions energy: -80.517 where: short stacking energy: -73.523 Base-Backbone interact. energy: -1.252 local terms energy: -138.785032 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -4.640 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: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -201.988755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.988755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.988755 (E_RNA) where: Base-Base interactions energy: -82.545 where: short stacking energy: -62.131 Base-Backbone interact. energy: -0.935 local terms energy: -118.509081 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: 5.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -789.975864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.975864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.975864 (E_RNA) where: Base-Base interactions energy: -538.810 where: short stacking energy: -237.960 Base-Backbone interact. energy: -0.508 local terms energy: -250.658161 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -76.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -733.121569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.121569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.121569 (E_RNA) where: Base-Base interactions energy: -491.251 where: short stacking energy: -212.504 Base-Backbone interact. energy: -0.761 local terms energy: -241.109608 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -65.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -710.071104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.071104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.071104 (E_RNA) where: Base-Base interactions energy: -488.130 where: short stacking energy: -224.141 Base-Backbone interact. energy: -0.082 local terms energy: -221.859338 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -66.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -627.101917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.101917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.101917 (E_RNA) where: Base-Base interactions energy: -395.047 where: short stacking energy: -184.936 Base-Backbone interact. energy: 0.367 local terms energy: -232.421389 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -49.800 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -57.109 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: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -580.843730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.843730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.843730 (E_RNA) where: Base-Base interactions energy: -356.939 where: short stacking energy: -166.679 Base-Backbone interact. energy: -1.289 local terms energy: -222.616162 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -55.843 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -484.350694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.350694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.350694 (E_RNA) where: Base-Base interactions energy: -270.666 where: short stacking energy: -145.257 Base-Backbone interact. energy: -0.686 local terms energy: -212.998249 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -42.867 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: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -398.637417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.637417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.637417 (E_RNA) where: Base-Base interactions energy: -234.528 where: short stacking energy: -120.514 Base-Backbone interact. energy: -0.448 local terms energy: -163.661879 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -222.864301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.864301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.864301 (E_RNA) where: Base-Base interactions energy: -90.686 where: short stacking energy: -79.197 Base-Backbone interact. energy: 3.258 local terms energy: -135.436695 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -2.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -242.512207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.512207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.512207 (E_RNA) where: Base-Base interactions energy: -117.325 where: short stacking energy: -58.239 Base-Backbone interact. energy: 7.073 local terms energy: -132.260770 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: 12.056 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: 339 Temperature: 1.350000 Total energy: -199.567925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.567925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.567925 (E_RNA) where: Base-Base interactions energy: -77.923 where: short stacking energy: -67.483 Base-Backbone interact. energy: -0.775 local terms energy: -120.870313 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -794.085225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.085225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.085225 (E_RNA) where: Base-Base interactions energy: -540.619 where: short stacking energy: -235.611 Base-Backbone interact. energy: -0.334 local terms energy: -253.132453 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -50.753 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -78.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -732.826609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.826609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.826609 (E_RNA) where: Base-Base interactions energy: -497.971 where: short stacking energy: -208.852 Base-Backbone interact. energy: -0.356 local terms energy: -234.500134 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -70.335 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: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -719.447746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.447746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.447746 (E_RNA) where: Base-Base interactions energy: -498.349 where: short stacking energy: -221.437 Base-Backbone interact. energy: 0.512 local terms energy: -221.610815 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -68.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -615.050156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.050156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.050156 (E_RNA) where: Base-Base interactions energy: -403.779 where: short stacking energy: -182.873 Base-Backbone interact. energy: -1.803 local terms energy: -209.468427 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -50.955 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: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -623.926170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.926170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.926170 (E_RNA) where: Base-Base interactions energy: -414.799 where: short stacking energy: -197.911 Base-Backbone interact. energy: -1.487 local terms energy: -207.640250 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -436.121439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.121439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.121439 (E_RNA) where: Base-Base interactions energy: -276.065 where: short stacking energy: -155.601 Base-Backbone interact. energy: 4.385 local terms energy: -164.442081 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -415.539350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.539350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.539350 (E_RNA) where: Base-Base interactions energy: -242.693 where: short stacking energy: -125.527 Base-Backbone interact. energy: -0.597 local terms energy: -172.248833 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -211.416450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.416450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.416450 (E_RNA) where: Base-Base interactions energy: -73.846 where: short stacking energy: -64.693 Base-Backbone interact. energy: -1.295 local terms energy: -136.275024 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -246.944854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.944854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.944854 (E_RNA) where: Base-Base interactions energy: -120.343 where: short stacking energy: -67.019 Base-Backbone interact. energy: -0.879 local terms energy: -125.723663 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -5.411 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: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -188.664330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.664330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.664330 (E_RNA) where: Base-Base interactions energy: -58.099 where: short stacking energy: -52.638 Base-Backbone interact. energy: -1.063 local terms energy: -129.502177 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: 7.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -788.870457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.870457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.870457 (E_RNA) where: Base-Base interactions energy: -542.747 where: short stacking energy: -231.377 Base-Backbone interact. energy: -0.804 local terms energy: -245.318996 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -75.826 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: 341 Temperature: 0.950000 Total energy: -727.975736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.975736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.975736 (E_RNA) where: Base-Base interactions energy: -488.617 where: short stacking energy: -205.201 Base-Backbone interact. energy: -0.572 local terms energy: -238.786288 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -39.332 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: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -716.743916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.743916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.743916 (E_RNA) where: Base-Base interactions energy: -498.856 where: short stacking energy: -229.243 Base-Backbone interact. energy: -0.686 local terms energy: -217.201113 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -60.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -596.402109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.402109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.402109 (E_RNA) where: Base-Base interactions energy: -393.239 where: short stacking energy: -175.635 Base-Backbone interact. energy: -0.785 local terms energy: -202.378406 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -592.363795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.363795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.363795 (E_RNA) where: Base-Base interactions energy: -371.250 where: short stacking energy: -164.457 Base-Backbone interact. energy: -1.109 local terms energy: -220.005519 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -435.905863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.905863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.905863 (E_RNA) where: Base-Base interactions energy: -258.745 where: short stacking energy: -134.410 Base-Backbone interact. energy: -0.496 local terms energy: -176.665428 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -37.830 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: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -392.634036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.634036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.634036 (E_RNA) where: Base-Base interactions energy: -229.256 where: short stacking energy: -122.667 Base-Backbone interact. energy: 1.180 local terms energy: -164.557620 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -26.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -222.989690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.989690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.989690 (E_RNA) where: Base-Base interactions energy: -77.025 where: short stacking energy: -76.602 Base-Backbone interact. energy: -0.970 local terms energy: -144.995312 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -1.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -223.888436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.888436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.888436 (E_RNA) where: Base-Base interactions energy: -100.488 where: short stacking energy: -68.895 Base-Backbone interact. energy: 1.795 local terms energy: -125.194820 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: 0.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -199.362599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.362599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.362599 (E_RNA) where: Base-Base interactions energy: -70.283 where: short stacking energy: -67.998 Base-Backbone interact. energy: -0.285 local terms energy: -128.795147 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -784.985778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.985778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.985778 (E_RNA) where: Base-Base interactions energy: -526.168 where: short stacking energy: -234.719 Base-Backbone interact. energy: -0.929 local terms energy: -257.888853 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -78.691 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: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -735.387957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.387957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.387957 (E_RNA) where: Base-Base interactions energy: -496.371 where: short stacking energy: -220.874 Base-Backbone interact. energy: -0.103 local terms energy: -238.913423 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -59.478 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: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -734.640459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.640459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.640459 (E_RNA) where: Base-Base interactions energy: -494.751 where: short stacking energy: -202.670 Base-Backbone interact. energy: 0.647 local terms energy: -240.536897 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -64.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -601.811915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.811915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.811915 (E_RNA) where: Base-Base interactions energy: -393.151 where: short stacking energy: -188.785 Base-Backbone interact. energy: -3.180 local terms energy: -205.481433 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -616.851725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.851725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.851725 (E_RNA) where: Base-Base interactions energy: -391.509 where: short stacking energy: -188.266 Base-Backbone interact. energy: -0.697 local terms energy: -224.645089 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -57.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -433.438144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.438144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.438144 (E_RNA) where: Base-Base interactions energy: -268.248 where: short stacking energy: -145.305 Base-Backbone interact. energy: -1.314 local terms energy: -163.876042 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -31.248 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: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -391.979440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.979440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.979440 (E_RNA) where: Base-Base interactions energy: -226.814 where: short stacking energy: -96.646 Base-Backbone interact. energy: -1.054 local terms energy: -164.111087 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -233.765572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.765572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.765572 (E_RNA) where: Base-Base interactions energy: -99.905 where: short stacking energy: -66.029 Base-Backbone interact. energy: 1.924 local terms energy: -135.783711 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: 5.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -219.683620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.683620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.683620 (E_RNA) where: Base-Base interactions energy: -73.913 where: short stacking energy: -67.795 Base-Backbone interact. energy: -0.407 local terms energy: -145.363412 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -11.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -230.501543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.501543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.501543 (E_RNA) where: Base-Base interactions energy: -91.528 where: short stacking energy: -63.582 Base-Backbone interact. energy: -1.397 local terms energy: -137.576619 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: 4.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -778.413739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.413739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.413739 (E_RNA) where: Base-Base interactions energy: -532.338 where: short stacking energy: -231.090 Base-Backbone interact. energy: -0.958 local terms energy: -245.117670 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -71.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -731.981906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.981906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.981906 (E_RNA) where: Base-Base interactions energy: -490.187 where: short stacking energy: -206.772 Base-Backbone interact. energy: -2.343 local terms energy: -239.452019 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -61.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -699.970536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.970536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.970536 (E_RNA) where: Base-Base interactions energy: -472.483 where: short stacking energy: -206.254 Base-Backbone interact. energy: -0.113 local terms energy: -227.374736 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -63.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -616.563933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.563933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.563933 (E_RNA) where: Base-Base interactions energy: -403.531 where: short stacking energy: -173.695 Base-Backbone interact. energy: -0.743 local terms energy: -212.290438 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -54.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -620.352304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.352304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.352304 (E_RNA) where: Base-Base interactions energy: -398.759 where: short stacking energy: -191.329 Base-Backbone interact. energy: -0.091 local terms energy: -221.502161 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -59.946 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: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -456.363312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.363312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.363312 (E_RNA) where: Base-Base interactions energy: -280.609 where: short stacking energy: -126.800 Base-Backbone interact. energy: -1.758 local terms energy: -173.996911 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -29.467 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: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -349.263792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.263792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.263792 (E_RNA) where: Base-Base interactions energy: -196.910 where: short stacking energy: -108.939 Base-Backbone interact. energy: -0.184 local terms energy: -152.169704 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -16.994 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: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -257.160345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.160345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.160345 (E_RNA) where: Base-Base interactions energy: -100.485 where: short stacking energy: -80.860 Base-Backbone interact. energy: -0.645 local terms energy: -156.030616 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -7.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -221.509308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.509308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.509308 (E_RNA) where: Base-Base interactions energy: -89.051 where: short stacking energy: -72.147 Base-Backbone interact. energy: 0.274 local terms energy: -132.732673 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -5.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -211.077694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.077694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.077694 (E_RNA) where: Base-Base interactions energy: -99.604 where: short stacking energy: -71.367 Base-Backbone interact. energy: -1.941 local terms energy: -109.533450 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -748.082060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.082060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.082060 (E_RNA) where: Base-Base interactions energy: -515.832 where: short stacking energy: -226.827 Base-Backbone interact. energy: -0.816 local terms energy: -231.434106 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -53.428 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -65.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -756.290648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.290648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.290648 (E_RNA) where: Base-Base interactions energy: -493.697 where: short stacking energy: -229.965 Base-Backbone interact. energy: -1.284 local terms energy: -261.308894 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -47.250 tors. eta vs tors. theta energy: -66.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -625.003769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.003769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.003769 (E_RNA) where: Base-Base interactions energy: -403.559 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.199 local terms energy: -221.246336 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -48.904 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: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -669.000836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.000836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.000836 (E_RNA) where: Base-Base interactions energy: -451.679 where: short stacking energy: -185.910 Base-Backbone interact. energy: -2.385 local terms energy: -214.936746 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -22.242 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: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -633.375071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.375071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.375071 (E_RNA) where: Base-Base interactions energy: -405.161 where: short stacking energy: -196.122 Base-Backbone interact. energy: -0.462 local terms energy: -227.752383 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -50.293 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -59.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -450.541235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.541235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.541235 (E_RNA) where: Base-Base interactions energy: -260.281 where: short stacking energy: -141.081 Base-Backbone interact. energy: 0.293 local terms energy: -190.553560 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -381.191685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.191685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.191685 (E_RNA) where: Base-Base interactions energy: -216.374 where: short stacking energy: -110.021 Base-Backbone interact. energy: -1.020 local terms energy: -163.797401 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -229.443090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.443090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.443090 (E_RNA) where: Base-Base interactions energy: -67.635 where: short stacking energy: -62.163 Base-Backbone interact. energy: -1.436 local terms energy: -160.372414 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -33.211 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: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -220.452246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.452246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.452246 (E_RNA) where: Base-Base interactions energy: -96.130 where: short stacking energy: -62.762 Base-Backbone interact. energy: -1.868 local terms energy: -122.454116 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: 10.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -190.421804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.421804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.421804 (E_RNA) where: Base-Base interactions energy: -86.903 where: short stacking energy: -58.467 Base-Backbone interact. energy: 0.745 local terms energy: -104.264018 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -5.534 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: 345 Temperature: 0.900000 Total energy: -763.837461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.837461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.837461 (E_RNA) where: Base-Base interactions energy: -523.229 where: short stacking energy: -218.754 Base-Backbone interact. energy: -2.289 local terms energy: -238.319599 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -65.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -731.093519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.093519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.093519 (E_RNA) where: Base-Base interactions energy: -486.114 where: short stacking energy: -221.645 Base-Backbone interact. energy: -0.666 local terms energy: -244.314365 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -66.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -650.189037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.189037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.189037 (E_RNA) where: Base-Base interactions energy: -442.302 where: short stacking energy: -187.444 Base-Backbone interact. energy: -1.940 local terms energy: -205.946225 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -638.981315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.981315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.981315 (E_RNA) where: Base-Base interactions energy: -418.723 where: short stacking energy: -202.538 Base-Backbone interact. energy: 0.453 local terms energy: -220.711355 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -29.356 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: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -662.477690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.477690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.477690 (E_RNA) where: Base-Base interactions energy: -442.931 where: short stacking energy: -192.037 Base-Backbone interact. energy: -1.278 local terms energy: -218.268832 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -65.273 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: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -479.536379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.536379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.536379 (E_RNA) where: Base-Base interactions energy: -300.015 where: short stacking energy: -153.650 Base-Backbone interact. energy: -2.494 local terms energy: -177.027403 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -24.280 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: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -373.986675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.986675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.986675 (E_RNA) where: Base-Base interactions energy: -205.727 where: short stacking energy: -121.436 Base-Backbone interact. energy: -0.744 local terms energy: -167.515979 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -238.701087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.701087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.701087 (E_RNA) where: Base-Base interactions energy: -86.105 where: short stacking energy: -72.438 Base-Backbone interact. energy: -0.662 local terms energy: -151.933848 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -194.947783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.947783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.947783 (E_RNA) where: Base-Base interactions energy: -79.944 where: short stacking energy: -55.660 Base-Backbone interact. energy: -0.966 local terms energy: -114.037658 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: 14.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -204.670352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.670352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.670352 (E_RNA) where: Base-Base interactions energy: -82.882 where: short stacking energy: -69.349 Base-Backbone interact. energy: 0.409 local terms energy: -122.197238 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: 1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -767.231333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.231333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.231333 (E_RNA) where: Base-Base interactions energy: -533.235 where: short stacking energy: -233.495 Base-Backbone interact. energy: -2.202 local terms energy: -231.794692 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -64.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -723.995343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.995343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.995343 (E_RNA) where: Base-Base interactions energy: -475.094 where: short stacking energy: -223.698 Base-Backbone interact. energy: -0.820 local terms energy: -248.080740 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -77.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -664.890168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.890168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.890168 (E_RNA) where: Base-Base interactions energy: -427.470 where: short stacking energy: -192.222 Base-Backbone interact. energy: -1.133 local terms energy: -236.288042 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -60.166 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: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -617.533196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.533196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.533196 (E_RNA) where: Base-Base interactions energy: -405.727 where: short stacking energy: -182.041 Base-Backbone interact. energy: -4.893 local terms energy: -206.913201 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -671.626869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.626869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.626869 (E_RNA) where: Base-Base interactions energy: -448.206 where: short stacking energy: -175.432 Base-Backbone interact. energy: -0.512 local terms energy: -222.909172 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -53.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -459.710566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.710566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.710566 (E_RNA) where: Base-Base interactions energy: -264.752 where: short stacking energy: -135.324 Base-Backbone interact. energy: -1.048 local terms energy: -193.910956 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -38.602 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: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -383.915656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.915656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.915656 (E_RNA) where: Base-Base interactions energy: -224.246 where: short stacking energy: -119.059 Base-Backbone interact. energy: 0.304 local terms energy: -159.973246 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -230.308835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.308835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.308835 (E_RNA) where: Base-Base interactions energy: -80.444 where: short stacking energy: -53.792 Base-Backbone interact. energy: -1.203 local terms energy: -148.661345 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -0.443 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: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -205.842084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.842084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.842084 (E_RNA) where: Base-Base interactions energy: -58.547 where: short stacking energy: -53.745 Base-Backbone interact. energy: 3.230 local terms energy: -150.525671 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -188.157078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.157078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.157078 (E_RNA) where: Base-Base interactions energy: -67.282 where: short stacking energy: -51.378 Base-Backbone interact. energy: -1.243 local terms energy: -119.632326 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: 4.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -768.852077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.852077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.852077 (E_RNA) where: Base-Base interactions energy: -540.601 where: short stacking energy: -241.765 Base-Backbone interact. energy: 0.108 local terms energy: -228.359778 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -63.472 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: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -741.380121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.380121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.380121 (E_RNA) where: Base-Base interactions energy: -510.050 where: short stacking energy: -241.676 Base-Backbone interact. energy: -0.561 local terms energy: -230.768841 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -66.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -673.633801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.633801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.633801 (E_RNA) where: Base-Base interactions energy: -433.930 where: short stacking energy: -207.011 Base-Backbone interact. energy: -0.293 local terms energy: -239.411188 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -71.351 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: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -670.892857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.892857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.892857 (E_RNA) where: Base-Base interactions energy: -448.415 where: short stacking energy: -190.724 Base-Backbone interact. energy: -1.440 local terms energy: -221.038270 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -30.474 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: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -605.726974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.726974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.726974 (E_RNA) where: Base-Base interactions energy: -386.472 where: short stacking energy: -192.811 Base-Backbone interact. energy: -0.893 local terms energy: -218.362157 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -58.165 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: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -443.100028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.100028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.100028 (E_RNA) where: Base-Base interactions energy: -262.871 where: short stacking energy: -122.937 Base-Backbone interact. energy: -0.796 local terms energy: -179.433340 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -30.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -433.381258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.381258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.381258 (E_RNA) where: Base-Base interactions energy: -236.680 where: short stacking energy: -133.218 Base-Backbone interact. energy: -1.691 local terms energy: -195.010440 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -228.863219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.863219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.863219 (E_RNA) where: Base-Base interactions energy: -106.731 where: short stacking energy: -58.296 Base-Backbone interact. energy: -1.375 local terms energy: -120.757082 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: 6.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -239.426759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.426759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.426759 (E_RNA) where: Base-Base interactions energy: -112.019 where: short stacking energy: -72.624 Base-Backbone interact. energy: -0.482 local terms energy: -126.925810 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -0.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -203.699260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.699260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.699260 (E_RNA) where: Base-Base interactions energy: -66.745 where: short stacking energy: -59.158 Base-Backbone interact. energy: 1.662 local terms energy: -138.616037 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: 2.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -754.040297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.040297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.040297 (E_RNA) where: Base-Base interactions energy: -523.499 where: short stacking energy: -224.986 Base-Backbone interact. energy: -1.062 local terms energy: -229.479471 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -66.868 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: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -731.061808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.061808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.061808 (E_RNA) where: Base-Base interactions energy: -493.926 where: short stacking energy: -235.758 Base-Backbone interact. energy: -0.017 local terms energy: -237.119005 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -71.099 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: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -717.819164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.819164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.819164 (E_RNA) where: Base-Base interactions energy: -491.243 where: short stacking energy: -213.448 Base-Backbone interact. energy: -0.611 local terms energy: -225.965337 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -66.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -656.525187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.525187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.525187 (E_RNA) where: Base-Base interactions energy: -425.351 where: short stacking energy: -206.255 Base-Backbone interact. energy: -0.251 local terms energy: -230.923544 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -64.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -599.358560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.358560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.358560 (E_RNA) where: Base-Base interactions energy: -402.627 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.431 local terms energy: -196.300562 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -54.073 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -461.605811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.605811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.605811 (E_RNA) where: Base-Base interactions energy: -289.228 where: short stacking energy: -134.886 Base-Backbone interact. energy: 0.073 local terms energy: -172.450734 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -27.918 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: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -437.799509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.799509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.799509 (E_RNA) where: Base-Base interactions energy: -264.943 where: short stacking energy: -120.565 Base-Backbone interact. energy: -0.254 local terms energy: -172.602681 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -230.380847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.380847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.380847 (E_RNA) where: Base-Base interactions energy: -104.771 where: short stacking energy: -77.076 Base-Backbone interact. energy: -0.536 local terms energy: -125.073579 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -7.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -210.793011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.793011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.793011 (E_RNA) where: Base-Base interactions energy: -78.262 where: short stacking energy: -58.402 Base-Backbone interact. energy: -2.075 local terms energy: -130.455959 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: 5.062 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: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -249.683853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.683853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.683853 (E_RNA) where: Base-Base interactions energy: -111.565 where: short stacking energy: -69.487 Base-Backbone interact. energy: -2.948 local terms energy: -135.170604 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -6.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -775.120470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.120470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.120470 (E_RNA) where: Base-Base interactions energy: -525.728 where: short stacking energy: -236.107 Base-Backbone interact. energy: -0.244 local terms energy: -249.148685 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -34.267 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: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -741.837274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.837274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.837274 (E_RNA) where: Base-Base interactions energy: -513.797 where: short stacking energy: -231.114 Base-Backbone interact. energy: -0.762 local terms energy: -227.277841 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -66.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -721.232313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.232313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.232313 (E_RNA) where: Base-Base interactions energy: -479.242 where: short stacking energy: -219.375 Base-Backbone interact. energy: -0.632 local terms energy: -241.358999 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -66.539 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: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -635.545445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.545445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.545445 (E_RNA) where: Base-Base interactions energy: -413.691 where: short stacking energy: -195.259 Base-Backbone interact. energy: -1.202 local terms energy: -220.652775 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -57.519 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: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -629.729572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.729572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.729572 (E_RNA) where: Base-Base interactions energy: -410.638 where: short stacking energy: -187.771 Base-Backbone interact. energy: -0.336 local terms energy: -218.755932 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -59.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -416.354159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.354159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.354159 (E_RNA) where: Base-Base interactions energy: -229.574 where: short stacking energy: -130.609 Base-Backbone interact. energy: -0.253 local terms energy: -186.527492 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -30.981 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: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -448.070295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.070295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.070295 (E_RNA) where: Base-Base interactions energy: -282.660 where: short stacking energy: -120.579 Base-Backbone interact. energy: -0.135 local terms energy: -165.275185 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -235.121530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.121530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.121530 (E_RNA) where: Base-Base interactions energy: -103.876 where: short stacking energy: -59.998 Base-Backbone interact. energy: -0.502 local terms energy: -130.743841 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: 5.459 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: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -231.230307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.230307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.230307 (E_RNA) where: Base-Base interactions energy: -89.917 where: short stacking energy: -76.571 Base-Backbone interact. energy: -0.643 local terms energy: -140.671052 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -27.228 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: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -187.803664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.803664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.803664 (E_RNA) where: Base-Base interactions energy: -60.241 where: short stacking energy: -51.226 Base-Backbone interact. energy: 0.451 local terms energy: -128.013775 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: 8.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -785.679238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.679238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.679238 (E_RNA) where: Base-Base interactions energy: -547.616 where: short stacking energy: -215.855 Base-Backbone interact. energy: -1.173 local terms energy: -236.890202 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -73.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -720.584022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.584022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.584022 (E_RNA) where: Base-Base interactions energy: -490.376 where: short stacking energy: -216.790 Base-Backbone interact. energy: -0.185 local terms energy: -230.023448 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -58.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -673.555590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.555590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.555590 (E_RNA) where: Base-Base interactions energy: -453.263 where: short stacking energy: -213.951 Base-Backbone interact. energy: -0.714 local terms energy: -219.578764 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -65.961 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: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -635.644094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.644094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.644094 (E_RNA) where: Base-Base interactions energy: -411.047 where: short stacking energy: -196.178 Base-Backbone interact. energy: -0.648 local terms energy: -223.949811 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -61.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -617.936878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.936878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.936878 (E_RNA) where: Base-Base interactions energy: -390.429 where: short stacking energy: -178.624 Base-Backbone interact. energy: -1.308 local terms energy: -226.199451 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -49.174 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -55.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -450.685723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.685723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.685723 (E_RNA) where: Base-Base interactions energy: -262.715 where: short stacking energy: -134.767 Base-Backbone interact. energy: -0.399 local terms energy: -187.571847 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -27.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -445.119261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.119261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.119261 (E_RNA) where: Base-Base interactions energy: -274.911 where: short stacking energy: -138.197 Base-Backbone interact. energy: 0.368 local terms energy: -170.576179 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -27.763 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: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -245.124955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.124955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.124955 (E_RNA) where: Base-Base interactions energy: -95.216 where: short stacking energy: -78.108 Base-Backbone interact. energy: -1.390 local terms energy: -148.519560 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -9.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -212.373755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.373755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.373755 (E_RNA) where: Base-Base interactions energy: -73.714 where: short stacking energy: -68.922 Base-Backbone interact. energy: 1.963 local terms energy: -140.623122 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -198.840143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.840143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.840143 (E_RNA) where: Base-Base interactions energy: -81.146 where: short stacking energy: -65.803 Base-Backbone interact. energy: -1.652 local terms energy: -116.042006 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: 3.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -778.985859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.985859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.985859 (E_RNA) where: Base-Base interactions energy: -535.275 where: short stacking energy: -212.704 Base-Backbone interact. energy: -1.696 local terms energy: -242.014815 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -67.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -727.590780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.590780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.590780 (E_RNA) where: Base-Base interactions energy: -498.581 where: short stacking energy: -201.182 Base-Backbone interact. energy: -1.449 local terms energy: -227.561150 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -59.366 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: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -689.423457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.423457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.423457 (E_RNA) where: Base-Base interactions energy: -453.134 where: short stacking energy: -216.358 Base-Backbone interact. energy: -0.951 local terms energy: -235.338164 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -63.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -641.839811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.839811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.839811 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -193.029 Base-Backbone interact. energy: 1.379 local terms energy: -231.184880 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -57.818 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: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -591.045056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.045056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.045056 (E_RNA) where: Base-Base interactions energy: -381.768 where: short stacking energy: -173.573 Base-Backbone interact. energy: 1.164 local terms energy: -210.440966 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -476.718954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.718954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.718954 (E_RNA) where: Base-Base interactions energy: -304.691 where: short stacking energy: -143.255 Base-Backbone interact. energy: -0.970 local terms energy: -171.057657 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -18.839 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: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -449.948307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.948307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.948307 (E_RNA) where: Base-Base interactions energy: -298.262 where: short stacking energy: -137.890 Base-Backbone interact. energy: 1.525 local terms energy: -153.210928 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -23.928 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: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -261.073638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.073638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.073638 (E_RNA) where: Base-Base interactions energy: -103.030 where: short stacking energy: -98.129 Base-Backbone interact. energy: -0.320 local terms energy: -157.724319 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -21.932 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: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -211.891368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.891368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.891368 (E_RNA) where: Base-Base interactions energy: -89.633 where: short stacking energy: -79.916 Base-Backbone interact. energy: -0.098 local terms energy: -122.160617 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -0.943 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: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -205.558105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.558105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.558105 (E_RNA) where: Base-Base interactions energy: -78.354 where: short stacking energy: -57.857 Base-Backbone interact. energy: 0.978 local terms energy: -128.182008 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: 12.867 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: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -791.207729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.207729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.207729 (E_RNA) where: Base-Base interactions energy: -541.738 where: short stacking energy: -223.976 Base-Backbone interact. energy: -2.889 local terms energy: -246.580759 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -72.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -733.638008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.638008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.638008 (E_RNA) where: Base-Base interactions energy: -495.628 where: short stacking energy: -205.583 Base-Backbone interact. energy: 0.406 local terms energy: -238.415563 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -60.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -692.628973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.628973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.628973 (E_RNA) where: Base-Base interactions energy: -463.973 where: short stacking energy: -204.306 Base-Backbone interact. energy: 0.376 local terms energy: -229.032122 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -63.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -642.311495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.311495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.311495 (E_RNA) where: Base-Base interactions energy: -421.630 where: short stacking energy: -193.225 Base-Backbone interact. energy: -0.530 local terms energy: -220.150992 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -30.554 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: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -605.645435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.645435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.645435 (E_RNA) where: Base-Base interactions energy: -398.839 where: short stacking energy: -176.130 Base-Backbone interact. energy: -0.995 local terms energy: -205.811583 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -466.523723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.523723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.523723 (E_RNA) where: Base-Base interactions energy: -279.812 where: short stacking energy: -144.080 Base-Backbone interact. energy: -0.862 local terms energy: -185.849047 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -440.066048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.066048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.066048 (E_RNA) where: Base-Base interactions energy: -273.625 where: short stacking energy: -141.365 Base-Backbone interact. energy: 1.093 local terms energy: -167.534295 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -35.015 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: 352 Temperature: 1.250000 Total energy: -226.255424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.255424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.255424 (E_RNA) where: Base-Base interactions energy: -78.587 where: short stacking energy: -58.925 Base-Backbone interact. energy: -0.418 local terms energy: -147.249701 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: 0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -238.578219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.578219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.578219 (E_RNA) where: Base-Base interactions energy: -101.229 where: short stacking energy: -79.121 Base-Backbone interact. energy: -1.103 local terms energy: -136.246055 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -2.577 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: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -180.705222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.705222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.705222 (E_RNA) where: Base-Base interactions energy: -45.037 where: short stacking energy: -40.640 Base-Backbone interact. energy: -0.466 local terms energy: -135.201553 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: 4.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -776.982930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.982930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.982930 (E_RNA) where: Base-Base interactions energy: -536.239 where: short stacking energy: -234.922 Base-Backbone interact. energy: -2.165 local terms energy: -238.579152 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -68.275 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: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -725.148091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.148091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.148091 (E_RNA) where: Base-Base interactions energy: -481.863 where: short stacking energy: -214.353 Base-Backbone interact. energy: -1.322 local terms energy: -241.962860 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -67.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -680.837777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.837777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.837777 (E_RNA) where: Base-Base interactions energy: -458.978 where: short stacking energy: -203.310 Base-Backbone interact. energy: -1.851 local terms energy: -220.008339 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -57.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -639.471759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.471759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.471759 (E_RNA) where: Base-Base interactions energy: -414.428 where: short stacking energy: -199.078 Base-Backbone interact. energy: 0.108 local terms energy: -225.151456 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -57.649 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: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -598.282652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.282652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.282652 (E_RNA) where: Base-Base interactions energy: -381.249 where: short stacking energy: -173.292 Base-Backbone interact. energy: -1.515 local terms energy: -215.518435 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -427.772712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.772712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.772712 (E_RNA) where: Base-Base interactions energy: -261.439 where: short stacking energy: -133.777 Base-Backbone interact. energy: 0.423 local terms energy: -166.756396 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -434.584728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.584728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.584728 (E_RNA) where: Base-Base interactions energy: -264.904 where: short stacking energy: -149.455 Base-Backbone interact. energy: -0.857 local terms energy: -168.823241 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -36.197 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: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -237.944826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.944826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.944826 (E_RNA) where: Base-Base interactions energy: -92.555 where: short stacking energy: -77.484 Base-Backbone interact. energy: 1.411 local terms energy: -146.801439 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -4.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -223.824986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.824986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.824986 (E_RNA) where: Base-Base interactions energy: -82.024 where: short stacking energy: -68.956 Base-Backbone interact. energy: 0.651 local terms energy: -142.451238 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -15.641 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: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -189.021348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.021348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.021348 (E_RNA) where: Base-Base interactions energy: -51.732 where: short stacking energy: -47.760 Base-Backbone interact. energy: -2.855 local terms energy: -134.434839 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: 6.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -767.547566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.547566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.547566 (E_RNA) where: Base-Base interactions energy: -530.940 where: short stacking energy: -234.424 Base-Backbone interact. energy: -2.150 local terms energy: -234.457508 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -69.883 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: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -713.106065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.106065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.106065 (E_RNA) where: Base-Base interactions energy: -487.960 where: short stacking energy: -198.619 Base-Backbone interact. energy: -0.490 local terms energy: -224.655825 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -54.152 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: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -716.465105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.465105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.465105 (E_RNA) where: Base-Base interactions energy: -480.405 where: short stacking energy: -224.528 Base-Backbone interact. energy: -0.388 local terms energy: -235.672488 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -37.552 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: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -655.540436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.540436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.540436 (E_RNA) where: Base-Base interactions energy: -428.610 where: short stacking energy: -201.856 Base-Backbone interact. energy: 0.393 local terms energy: -227.322794 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -65.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -606.654256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.654256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.654256 (E_RNA) where: Base-Base interactions energy: -392.861 where: short stacking energy: -202.489 Base-Backbone interact. energy: -0.263 local terms energy: -213.530283 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -55.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -425.041906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.041906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.041906 (E_RNA) where: Base-Base interactions energy: -268.015 where: short stacking energy: -129.425 Base-Backbone interact. energy: -0.080 local terms energy: -156.947295 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -27.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -422.632997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.632997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.632997 (E_RNA) where: Base-Base interactions energy: -241.241 where: short stacking energy: -138.049 Base-Backbone interact. energy: -1.027 local terms energy: -180.365116 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -24.903 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: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -229.533209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.533209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.533209 (E_RNA) where: Base-Base interactions energy: -85.124 where: short stacking energy: -59.710 Base-Backbone interact. energy: -0.655 local terms energy: -143.754046 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -1.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -199.664418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.664418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.664418 (E_RNA) where: Base-Base interactions energy: -69.752 where: short stacking energy: -58.211 Base-Backbone interact. energy: -1.413 local terms energy: -128.499984 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: 5.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -218.430102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.430102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.430102 (E_RNA) where: Base-Base interactions energy: -68.309 where: short stacking energy: -60.954 Base-Backbone interact. energy: -0.680 local terms energy: -149.441702 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -14.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -767.516300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.516300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.516300 (E_RNA) where: Base-Base interactions energy: -527.572 where: short stacking energy: -227.992 Base-Backbone interact. energy: -1.144 local terms energy: -238.800103 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -71.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -747.708343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.708343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.708343 (E_RNA) where: Base-Base interactions energy: -495.107 where: short stacking energy: -224.514 Base-Backbone interact. energy: -1.599 local terms energy: -251.001995 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -72.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -699.205594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.205594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.205594 (E_RNA) where: Base-Base interactions energy: -480.757 where: short stacking energy: -184.794 Base-Backbone interact. energy: 0.320 local terms energy: -218.768545 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -53.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -673.892138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.892138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.892138 (E_RNA) where: Base-Base interactions energy: -443.077 where: short stacking energy: -205.094 Base-Backbone interact. energy: -1.013 local terms energy: -229.801620 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -69.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -590.740272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.740272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.740272 (E_RNA) where: Base-Base interactions energy: -368.742 where: short stacking energy: -172.145 Base-Backbone interact. energy: -0.176 local terms energy: -221.822743 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -53.103 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: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -435.593534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.593534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.593534 (E_RNA) where: Base-Base interactions energy: -253.566 where: short stacking energy: -143.207 Base-Backbone interact. energy: -0.945 local terms energy: -181.082135 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -28.251 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: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -479.436722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.436722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.436722 (E_RNA) where: Base-Base interactions energy: -300.756 where: short stacking energy: -135.813 Base-Backbone interact. energy: 0.175 local terms energy: -178.855349 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -211.859077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.859077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.859077 (E_RNA) where: Base-Base interactions energy: -79.324 where: short stacking energy: -62.395 Base-Backbone interact. energy: -0.655 local terms energy: -131.880045 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: 8.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -263.674010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.674010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.674010 (E_RNA) where: Base-Base interactions energy: -119.195 where: short stacking energy: -75.352 Base-Backbone interact. energy: -0.950 local terms energy: -143.528737 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -183.992528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.992528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.992528 (E_RNA) where: Base-Base interactions energy: -66.885 where: short stacking energy: -63.797 Base-Backbone interact. energy: -0.909 local terms energy: -116.198611 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: 9.853 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: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -764.765529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.765529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.765529 (E_RNA) where: Base-Base interactions energy: -511.157 where: short stacking energy: -223.409 Base-Backbone interact. energy: -3.394 local terms energy: -250.214339 where: bonds (distance) C4'-P energy: -50.394 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -46.170 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -70.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -733.990251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.990251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.990251 (E_RNA) where: Base-Base interactions energy: -483.645 where: short stacking energy: -230.830 Base-Backbone interact. energy: 0.737 local terms energy: -251.082567 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -56.206 flat angles P-C4'-P energy: -38.623 tors. eta vs tors. theta energy: -68.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -719.782508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.782508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.782508 (E_RNA) where: Base-Base interactions energy: -489.929 where: short stacking energy: -208.388 Base-Backbone interact. energy: -1.899 local terms energy: -227.954479 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -60.287 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: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -663.936284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.936284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.936284 (E_RNA) where: Base-Base interactions energy: -419.939 where: short stacking energy: -217.293 Base-Backbone interact. energy: 0.806 local terms energy: -244.803533 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -65.663 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: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -594.964157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.964157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.964157 (E_RNA) where: Base-Base interactions energy: -389.123 where: short stacking energy: -167.780 Base-Backbone interact. energy: -2.657 local terms energy: -203.183255 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -475.024040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.024040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.024040 (E_RNA) where: Base-Base interactions energy: -274.058 where: short stacking energy: -134.442 Base-Backbone interact. energy: 0.834 local terms energy: -201.800368 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -38.203 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: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -486.948254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.948254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.948254 (E_RNA) where: Base-Base interactions energy: -293.961 where: short stacking energy: -133.989 Base-Backbone interact. energy: -0.256 local terms energy: -192.730955 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -232.348288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.348288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.348288 (E_RNA) where: Base-Base interactions energy: -71.754 where: short stacking energy: -66.529 Base-Backbone interact. energy: -1.496 local terms energy: -159.098287 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -18.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -239.110642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.110642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.110642 (E_RNA) where: Base-Base interactions energy: -99.770 where: short stacking energy: -67.223 Base-Backbone interact. energy: -0.751 local terms energy: -138.590085 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: 2.452 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: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -203.920842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.920842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.920842 (E_RNA) where: Base-Base interactions energy: -85.960 where: short stacking energy: -58.165 Base-Backbone interact. energy: -0.864 local terms energy: -117.096684 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: 2.822 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: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -763.172108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.172108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.172108 (E_RNA) where: Base-Base interactions energy: -532.710 where: short stacking energy: -211.595 Base-Backbone interact. energy: 0.764 local terms energy: -231.226070 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -66.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -732.285428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.285428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.285428 (E_RNA) where: Base-Base interactions energy: -502.371 where: short stacking energy: -202.174 Base-Backbone interact. energy: -1.902 local terms energy: -228.012393 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -706.958680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.958680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.958680 (E_RNA) where: Base-Base interactions energy: -478.852 where: short stacking energy: -232.081 Base-Backbone interact. energy: -1.444 local terms energy: -226.662097 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -71.383 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: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -658.522501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.522501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.522501 (E_RNA) where: Base-Base interactions energy: -421.382 where: short stacking energy: -190.900 Base-Backbone interact. energy: -0.625 local terms energy: -236.516090 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -67.109 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: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -619.105744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.105744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.105744 (E_RNA) where: Base-Base interactions energy: -414.752 where: short stacking energy: -183.059 Base-Backbone interact. energy: -1.780 local terms energy: -202.573878 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -55.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -558.332726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.332726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.332726 (E_RNA) where: Base-Base interactions energy: -348.628 where: short stacking energy: -168.096 Base-Backbone interact. energy: -1.747 local terms energy: -207.958007 where: bonds (distance) C4'-P energy: -48.200 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -385.834763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.834763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.834763 (E_RNA) where: Base-Base interactions energy: -210.077 where: short stacking energy: -130.244 Base-Backbone interact. energy: -2.020 local terms energy: -173.737211 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -30.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -229.654897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.654897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.654897 (E_RNA) where: Base-Base interactions energy: -91.597 where: short stacking energy: -61.837 Base-Backbone interact. energy: -1.275 local terms energy: -136.782050 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -2.805 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: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -205.025748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.025748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.025748 (E_RNA) where: Base-Base interactions energy: -74.891 where: short stacking energy: -62.303 Base-Backbone interact. energy: -1.857 local terms energy: -128.278138 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: 8.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -218.149188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.149188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.149188 (E_RNA) where: Base-Base interactions energy: -88.237 where: short stacking energy: -72.177 Base-Backbone interact. energy: -0.159 local terms energy: -129.752893 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -4.120 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: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -782.613800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.613800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.613800 (E_RNA) where: Base-Base interactions energy: -544.232 where: short stacking energy: -236.345 Base-Backbone interact. energy: -1.818 local terms energy: -236.563796 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -71.161 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: 358 Temperature: 0.950000 Total energy: -710.887751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.887751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.887751 (E_RNA) where: Base-Base interactions energy: -488.430 where: short stacking energy: -204.973 Base-Backbone interact. energy: 1.114 local terms energy: -223.571424 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -51.657 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: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -721.816269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.816269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.816269 (E_RNA) where: Base-Base interactions energy: -490.156 where: short stacking energy: -225.465 Base-Backbone interact. energy: -2.013 local terms energy: -229.647099 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -64.626 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: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -650.478084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.478084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.478084 (E_RNA) where: Base-Base interactions energy: -436.465 where: short stacking energy: -206.245 Base-Backbone interact. energy: -1.249 local terms energy: -212.764035 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -60.219 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: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -588.387739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.387739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.387739 (E_RNA) where: Base-Base interactions energy: -373.040 where: short stacking energy: -180.245 Base-Backbone interact. energy: -0.319 local terms energy: -215.029209 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -57.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -594.161989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.161989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.161989 (E_RNA) where: Base-Base interactions energy: -388.633 where: short stacking energy: -177.189 Base-Backbone interact. energy: -1.120 local terms energy: -204.408906 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -56.863 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: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -381.557591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.557591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.557591 (E_RNA) where: Base-Base interactions energy: -205.702 where: short stacking energy: -115.153 Base-Backbone interact. energy: -1.371 local terms energy: -174.484482 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -234.061163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.061163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.061163 (E_RNA) where: Base-Base interactions energy: -87.735 where: short stacking energy: -60.207 Base-Backbone interact. energy: -0.554 local terms energy: -145.772592 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -51.858 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: 2.685 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: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -208.567035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.567035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.567035 (E_RNA) where: Base-Base interactions energy: -88.620 where: short stacking energy: -57.499 Base-Backbone interact. energy: -0.973 local terms energy: -118.973380 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: 3.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -188.723389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.723389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.723389 (E_RNA) where: Base-Base interactions energy: -72.736 where: short stacking energy: -57.625 Base-Backbone interact. energy: 2.849 local terms energy: -118.836629 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -2.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -774.204748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.204748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.204748 (E_RNA) where: Base-Base interactions energy: -541.472 where: short stacking energy: -224.473 Base-Backbone interact. energy: 1.925 local terms energy: -234.658009 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -68.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -728.194471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.194471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.194471 (E_RNA) where: Base-Base interactions energy: -475.862 where: short stacking energy: -216.137 Base-Backbone interact. energy: -0.746 local terms energy: -251.587019 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -69.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -708.355124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.355124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.355124 (E_RNA) where: Base-Base interactions energy: -479.432 where: short stacking energy: -203.697 Base-Backbone interact. energy: -1.628 local terms energy: -227.295086 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -55.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -655.059008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.059008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.059008 (E_RNA) where: Base-Base interactions energy: -423.400 where: short stacking energy: -204.833 Base-Backbone interact. energy: 1.677 local terms energy: -233.336128 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -67.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -571.580142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.580142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.580142 (E_RNA) where: Base-Base interactions energy: -364.792 where: short stacking energy: -174.408 Base-Backbone interact. energy: 0.501 local terms energy: -207.289350 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -580.099225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.099225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.099225 (E_RNA) where: Base-Base interactions energy: -361.505 where: short stacking energy: -171.897 Base-Backbone interact. energy: -0.289 local terms energy: -218.305590 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -54.209 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: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -377.079197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.079197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.079197 (E_RNA) where: Base-Base interactions energy: -225.258 where: short stacking energy: -139.392 Base-Backbone interact. energy: 0.863 local terms energy: -152.684518 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -262.816414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.816414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.816414 (E_RNA) where: Base-Base interactions energy: -122.604 where: short stacking energy: -67.139 Base-Backbone interact. energy: -0.641 local terms energy: -139.571665 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -8.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -225.681201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.681201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.681201 (E_RNA) where: Base-Base interactions energy: -85.486 where: short stacking energy: -70.392 Base-Backbone interact. energy: -0.309 local terms energy: -139.886890 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -204.346887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.346887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.346887 (E_RNA) where: Base-Base interactions energy: -73.806 where: short stacking energy: -58.157 Base-Backbone interact. energy: -0.650 local terms energy: -129.890448 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: 8.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -777.346416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.346416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.346416 (E_RNA) where: Base-Base interactions energy: -536.121 where: short stacking energy: -233.059 Base-Backbone interact. energy: -2.060 local terms energy: -239.166126 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -69.805 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: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -726.666964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.666964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.666964 (E_RNA) where: Base-Base interactions energy: -481.956 where: short stacking energy: -212.694 Base-Backbone interact. energy: -2.119 local terms energy: -242.592306 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -72.746 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: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -699.981624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.981624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.981624 (E_RNA) where: Base-Base interactions energy: -489.928 where: short stacking energy: -191.258 Base-Backbone interact. energy: 2.534 local terms energy: -212.587621 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -651.198432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.198432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.198432 (E_RNA) where: Base-Base interactions energy: -424.313 where: short stacking energy: -201.132 Base-Backbone interact. energy: -1.808 local terms energy: -225.078100 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -66.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -550.601745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.601745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.601745 (E_RNA) where: Base-Base interactions energy: -351.313 where: short stacking energy: -164.073 Base-Backbone interact. energy: 2.107 local terms energy: -201.396274 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -565.340207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.340207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.340207 (E_RNA) where: Base-Base interactions energy: -351.388 where: short stacking energy: -171.163 Base-Backbone interact. energy: -0.039 local terms energy: -213.912937 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -56.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -378.510552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.510552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.510552 (E_RNA) where: Base-Base interactions energy: -203.754 where: short stacking energy: -107.473 Base-Backbone interact. energy: -0.556 local terms energy: -174.201458 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -19.304 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: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -252.203133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.203133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.203133 (E_RNA) where: Base-Base interactions energy: -108.759 where: short stacking energy: -76.613 Base-Backbone interact. energy: -0.525 local terms energy: -142.918732 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -6.859 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: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -209.446531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.446531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.446531 (E_RNA) where: Base-Base interactions energy: -65.358 where: short stacking energy: -59.756 Base-Backbone interact. energy: 0.506 local terms energy: -144.594928 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: 5.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -186.955340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.955340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.955340 (E_RNA) where: Base-Base interactions energy: -67.868 where: short stacking energy: -61.735 Base-Backbone interact. energy: 2.812 local terms energy: -121.899701 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: 2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -781.600546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.600546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.600546 (E_RNA) where: Base-Base interactions energy: -544.746 where: short stacking energy: -235.892 Base-Backbone interact. energy: 1.740 local terms energy: -238.594607 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -68.201 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: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -722.198715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.198715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.198715 (E_RNA) where: Base-Base interactions energy: -492.552 where: short stacking energy: -205.956 Base-Backbone interact. energy: -2.232 local terms energy: -227.414546 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -63.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -687.560420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.560420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.560420 (E_RNA) where: Base-Base interactions energy: -463.289 where: short stacking energy: -176.047 Base-Backbone interact. energy: -1.768 local terms energy: -222.503765 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -654.238099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.238099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.238099 (E_RNA) where: Base-Base interactions energy: -433.326 where: short stacking energy: -206.847 Base-Backbone interact. energy: -0.757 local terms energy: -220.154420 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -61.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -570.817221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.817221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.817221 (E_RNA) where: Base-Base interactions energy: -374.032 where: short stacking energy: -173.649 Base-Backbone interact. energy: 4.394 local terms energy: -201.178652 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -53.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -547.409136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.409136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.409136 (E_RNA) where: Base-Base interactions energy: -342.317 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.602 local terms energy: -204.489539 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -49.493 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: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -350.547150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.547150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.547150 (E_RNA) where: Base-Base interactions energy: -205.307 where: short stacking energy: -108.064 Base-Backbone interact. energy: 7.288 local terms energy: -152.528352 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -231.052641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.052641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.052641 (E_RNA) where: Base-Base interactions energy: -107.540 where: short stacking energy: -86.543 Base-Backbone interact. energy: -1.862 local terms energy: -121.650620 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: 3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -210.977618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.977618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.977618 (E_RNA) where: Base-Base interactions energy: -69.344 where: short stacking energy: -63.659 Base-Backbone interact. energy: -0.609 local terms energy: -141.025179 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -5.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -175.534074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.534074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.534074 (E_RNA) where: Base-Base interactions energy: -56.080 where: short stacking energy: -42.794 Base-Backbone interact. energy: 1.255 local terms energy: -120.708694 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: 9.855 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: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -777.855152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.855152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.855152 (E_RNA) where: Base-Base interactions energy: -524.553 where: short stacking energy: -237.993 Base-Backbone interact. energy: -1.350 local terms energy: -251.951494 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -55.602 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -69.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -733.492962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.492962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.492962 (E_RNA) where: Base-Base interactions energy: -497.555 where: short stacking energy: -229.642 Base-Backbone interact. energy: 0.336 local terms energy: -236.273809 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -63.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -699.873811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.873811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.873811 (E_RNA) where: Base-Base interactions energy: -481.828 where: short stacking energy: -183.899 Base-Backbone interact. energy: -0.934 local terms energy: -217.111887 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -48.846 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: 362 Temperature: 1.050000 Total energy: -653.470842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.470842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.470842 (E_RNA) where: Base-Base interactions energy: -431.489 where: short stacking energy: -198.826 Base-Backbone interact. energy: -0.399 local terms energy: -221.582665 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -63.898 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: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -586.992377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.992377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.992377 (E_RNA) where: Base-Base interactions energy: -387.400 where: short stacking energy: -177.314 Base-Backbone interact. energy: -0.408 local terms energy: -199.184351 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -46.006 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: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -586.861915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.861915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.861915 (E_RNA) where: Base-Base interactions energy: -385.516 where: short stacking energy: -176.660 Base-Backbone interact. energy: 0.363 local terms energy: -201.709203 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -50.812 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -351.592312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.592312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.592312 (E_RNA) where: Base-Base interactions energy: -191.103 where: short stacking energy: -106.919 Base-Backbone interact. energy: 0.707 local terms energy: -161.196364 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -15.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -226.482779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.482779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.482779 (E_RNA) where: Base-Base interactions energy: -89.311 where: short stacking energy: -60.751 Base-Backbone interact. energy: 0.834 local terms energy: -138.005469 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: 1.664 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: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -214.160066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.160066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.160066 (E_RNA) where: Base-Base interactions energy: -89.499 where: short stacking energy: -68.238 Base-Backbone interact. energy: -1.561 local terms energy: -123.100087 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: 1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -189.525305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.525305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.525305 (E_RNA) where: Base-Base interactions energy: -61.403 where: short stacking energy: -50.389 Base-Backbone interact. energy: 2.119 local terms energy: -130.241000 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: 7.696 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: 363 Temperature: 0.900000 Total energy: -787.268149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.268149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.268149 (E_RNA) where: Base-Base interactions energy: -545.639 where: short stacking energy: -215.945 Base-Backbone interact. energy: -1.231 local terms energy: -240.398022 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -69.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -735.741838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.741838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.741838 (E_RNA) where: Base-Base interactions energy: -493.949 where: short stacking energy: -223.928 Base-Backbone interact. energy: -0.376 local terms energy: -241.416367 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -70.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -697.434635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.434635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.434635 (E_RNA) where: Base-Base interactions energy: -485.042 where: short stacking energy: -188.395 Base-Backbone interact. energy: -1.133 local terms energy: -211.258669 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -633.131319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.131319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.131319 (E_RNA) where: Base-Base interactions energy: -409.364 where: short stacking energy: -207.089 Base-Backbone interact. energy: -0.462 local terms energy: -223.305006 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -70.212 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: 363 Temperature: 1.100000 Total energy: -625.658913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.658913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.658913 (E_RNA) where: Base-Base interactions energy: -410.094 where: short stacking energy: -193.137 Base-Backbone interact. energy: 0.299 local terms energy: -215.863837 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -60.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -580.572214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.572214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.572214 (E_RNA) where: Base-Base interactions energy: -374.060 where: short stacking energy: -172.770 Base-Backbone interact. energy: 2.368 local terms energy: -208.881020 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -58.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -365.894655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.894655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.894655 (E_RNA) where: Base-Base interactions energy: -211.006 where: short stacking energy: -120.512 Base-Backbone interact. energy: -1.649 local terms energy: -153.238925 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -22.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -257.373165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.373165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.373165 (E_RNA) where: Base-Base interactions energy: -112.660 where: short stacking energy: -81.791 Base-Backbone interact. energy: 4.907 local terms energy: -149.620039 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -12.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -214.478862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.478862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.478862 (E_RNA) where: Base-Base interactions energy: -98.491 where: short stacking energy: -83.436 Base-Backbone interact. energy: -0.353 local terms energy: -115.634948 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -194.801318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.801318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.801318 (E_RNA) where: Base-Base interactions energy: -67.654 where: short stacking energy: -51.969 Base-Backbone interact. energy: -0.283 local terms energy: -126.864335 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: 4.767 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: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -770.448348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.448348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.448348 (E_RNA) where: Base-Base interactions energy: -530.929 where: short stacking energy: -241.009 Base-Backbone interact. energy: -0.249 local terms energy: -239.269563 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -71.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -720.592883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.592883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.592883 (E_RNA) where: Base-Base interactions energy: -490.319 where: short stacking energy: -221.367 Base-Backbone interact. energy: -0.247 local terms energy: -230.027412 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -68.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -718.887547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.887547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.887547 (E_RNA) where: Base-Base interactions energy: -494.308 where: short stacking energy: -192.859 Base-Backbone interact. energy: -1.094 local terms energy: -223.485660 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -57.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -621.682375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.682375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.682375 (E_RNA) where: Base-Base interactions energy: -416.598 where: short stacking energy: -189.939 Base-Backbone interact. energy: -1.112 local terms energy: -203.972111 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -52.399 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: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -655.610239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.610239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.610239 (E_RNA) where: Base-Base interactions energy: -439.088 where: short stacking energy: -209.223 Base-Backbone interact. energy: -0.038 local terms energy: -216.484323 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -66.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -578.182444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.182444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.182444 (E_RNA) where: Base-Base interactions energy: -377.904 where: short stacking energy: -186.925 Base-Backbone interact. energy: -0.271 local terms energy: -200.007303 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -61.476 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: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -280.060934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.060934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.060934 (E_RNA) where: Base-Base interactions energy: -123.312 where: short stacking energy: -78.016 Base-Backbone interact. energy: -1.106 local terms energy: -155.643158 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -10.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -344.069774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.069774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.069774 (E_RNA) where: Base-Base interactions energy: -185.109 where: short stacking energy: -112.748 Base-Backbone interact. energy: 0.025 local terms energy: -158.986092 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -20.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -212.478609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.478609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.478609 (E_RNA) where: Base-Base interactions energy: -73.667 where: short stacking energy: -52.280 Base-Backbone interact. energy: 0.839 local terms energy: -139.650592 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: 5.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -218.432743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.432743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.432743 (E_RNA) where: Base-Base interactions energy: -87.322 where: short stacking energy: -64.058 Base-Backbone interact. energy: -0.021 local terms energy: -131.090206 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -13.807 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: 365 Temperature: 0.900000 Total energy: -789.848685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.848685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.848685 (E_RNA) where: Base-Base interactions energy: -548.262 where: short stacking energy: -248.120 Base-Backbone interact. energy: -1.908 local terms energy: -239.678624 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -58.335 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -68.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -723.910860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.910860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.910860 (E_RNA) where: Base-Base interactions energy: -468.285 where: short stacking energy: -213.279 Base-Backbone interact. energy: -1.300 local terms energy: -254.326477 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -70.352 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: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -721.527472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.527472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.527472 (E_RNA) where: Base-Base interactions energy: -486.497 where: short stacking energy: -203.995 Base-Backbone interact. energy: -0.361 local terms energy: -234.669186 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -64.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -627.031682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.031682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.031682 (E_RNA) where: Base-Base interactions energy: -420.972 where: short stacking energy: -200.741 Base-Backbone interact. energy: -0.368 local terms energy: -205.691689 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -57.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -604.565230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.565230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.565230 (E_RNA) where: Base-Base interactions energy: -392.949 where: short stacking energy: -195.354 Base-Backbone interact. energy: 1.345 local terms energy: -212.961578 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -577.877953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.877953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.877953 (E_RNA) where: Base-Base interactions energy: -354.047 where: short stacking energy: -166.556 Base-Backbone interact. energy: 0.650 local terms energy: -224.480605 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -53.138 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: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -257.991100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.991100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.991100 (E_RNA) where: Base-Base interactions energy: -98.419 where: short stacking energy: -73.382 Base-Backbone interact. energy: 0.672 local terms energy: -160.244215 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -22.969 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: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -290.338280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.338280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.338280 (E_RNA) where: Base-Base interactions energy: -146.716 where: short stacking energy: -68.852 Base-Backbone interact. energy: 1.117 local terms energy: -144.739091 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -7.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -251.603764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.603764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.603764 (E_RNA) where: Base-Base interactions energy: -122.184 where: short stacking energy: -81.193 Base-Backbone interact. energy: 0.328 local terms energy: -129.747903 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -5.017 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: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -189.886664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.886664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.886664 (E_RNA) where: Base-Base interactions energy: -70.958 where: short stacking energy: -62.129 Base-Backbone interact. energy: 0.468 local terms energy: -119.397439 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -9.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -787.083589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.083589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.083589 (E_RNA) where: Base-Base interactions energy: -547.551 where: short stacking energy: -232.912 Base-Backbone interact. energy: -0.315 local terms energy: -239.218047 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -71.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -724.461213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.461213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.461213 (E_RNA) where: Base-Base interactions energy: -487.336 where: short stacking energy: -219.010 Base-Backbone interact. energy: 1.373 local terms energy: -238.497885 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -65.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -714.908912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.908912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.908912 (E_RNA) where: Base-Base interactions energy: -484.553 where: short stacking energy: -198.728 Base-Backbone interact. energy: 0.415 local terms energy: -230.770993 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -59.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -639.256640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.256640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.256640 (E_RNA) where: Base-Base interactions energy: -421.731 where: short stacking energy: -184.315 Base-Backbone interact. energy: 0.087 local terms energy: -217.612860 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -55.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -600.004827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.004827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.004827 (E_RNA) where: Base-Base interactions energy: -387.578 where: short stacking energy: -178.572 Base-Backbone interact. energy: -1.213 local terms energy: -211.214384 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -54.664 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: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -602.648032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.648032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.648032 (E_RNA) where: Base-Base interactions energy: -379.311 where: short stacking energy: -173.688 Base-Backbone interact. energy: -0.878 local terms energy: -222.458870 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -53.872 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: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -378.289465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.289465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.289465 (E_RNA) where: Base-Base interactions energy: -212.910 where: short stacking energy: -117.108 Base-Backbone interact. energy: 1.246 local terms energy: -166.625647 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -29.642 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: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -273.275812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.275812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.275812 (E_RNA) where: Base-Base interactions energy: -139.080 where: short stacking energy: -82.582 Base-Backbone interact. energy: -1.124 local terms energy: -133.071660 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -3.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -254.644155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.644155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.644155 (E_RNA) where: Base-Base interactions energy: -123.042 where: short stacking energy: -79.770 Base-Backbone interact. energy: 0.818 local terms energy: -132.419982 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -2.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -225.696734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.696734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.696734 (E_RNA) where: Base-Base interactions energy: -92.209 where: short stacking energy: -56.563 Base-Backbone interact. energy: 1.047 local terms energy: -134.534857 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: 0.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -775.534076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.534076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.534076 (E_RNA) where: Base-Base interactions energy: -533.761 where: short stacking energy: -230.010 Base-Backbone interact. energy: -0.647 local terms energy: -241.126505 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -74.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -730.590040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.590040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.590040 (E_RNA) where: Base-Base interactions energy: -488.362 where: short stacking energy: -207.818 Base-Backbone interact. energy: -0.911 local terms energy: -241.317548 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -65.974 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: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -702.219437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.219437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.219437 (E_RNA) where: Base-Base interactions energy: -471.459 where: short stacking energy: -208.527 Base-Backbone interact. energy: -0.903 local terms energy: -229.857300 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -66.038 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: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -669.462767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.462767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.462767 (E_RNA) where: Base-Base interactions energy: -435.547 where: short stacking energy: -204.264 Base-Backbone interact. energy: -0.231 local terms energy: -233.684897 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -60.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -599.430718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.430718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.430718 (E_RNA) where: Base-Base interactions energy: -396.920 where: short stacking energy: -190.832 Base-Backbone interact. energy: 0.217 local terms energy: -202.727608 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -54.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -607.321355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.321355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.321355 (E_RNA) where: Base-Base interactions energy: -408.690 where: short stacking energy: -177.134 Base-Backbone interact. energy: -0.899 local terms energy: -197.732030 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -52.355 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: 367 Temperature: 1.200000 Total energy: -386.078477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.078477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.078477 (E_RNA) where: Base-Base interactions energy: -220.061 where: short stacking energy: -133.026 Base-Backbone interact. energy: -1.199 local terms energy: -164.819134 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -219.598264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.598264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.598264 (E_RNA) where: Base-Base interactions energy: -88.534 where: short stacking energy: -68.384 Base-Backbone interact. energy: -0.848 local terms energy: -130.215852 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -0.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -236.802235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.802235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.802235 (E_RNA) where: Base-Base interactions energy: -84.639 where: short stacking energy: -84.217 Base-Backbone interact. energy: 0.260 local terms energy: -152.423475 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -11.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -209.530891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.530891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.530891 (E_RNA) where: Base-Base interactions energy: -73.008 where: short stacking energy: -63.035 Base-Backbone interact. energy: -0.391 local terms energy: -136.132291 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -26.361 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: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -769.183624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.183624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.183624 (E_RNA) where: Base-Base interactions energy: -521.106 where: short stacking energy: -215.089 Base-Backbone interact. energy: 0.367 local terms energy: -248.444717 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -68.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -741.063554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.063554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.063554 (E_RNA) where: Base-Base interactions energy: -508.170 where: short stacking energy: -215.032 Base-Backbone interact. energy: -0.636 local terms energy: -232.258025 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -63.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -695.974777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.974777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.974777 (E_RNA) where: Base-Base interactions energy: -470.086 where: short stacking energy: -206.809 Base-Backbone interact. energy: -0.325 local terms energy: -225.563218 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -62.420 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: 368 Temperature: 1.050000 Total energy: -648.257222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.257222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.257222 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -190.079 Base-Backbone interact. energy: -1.278 local terms energy: -222.383534 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -55.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -625.724107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.724107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.724107 (E_RNA) where: Base-Base interactions energy: -401.976 where: short stacking energy: -186.564 Base-Backbone interact. energy: -0.816 local terms energy: -222.931907 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -63.361 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: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -572.272577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.272577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.272577 (E_RNA) where: Base-Base interactions energy: -367.946 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.337 local terms energy: -203.989039 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -382.340528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.340528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.340528 (E_RNA) where: Base-Base interactions energy: -207.713 where: short stacking energy: -110.045 Base-Backbone interact. energy: 0.072 local terms energy: -174.699571 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -23.169 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: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -236.405909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.405909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.405909 (E_RNA) where: Base-Base interactions energy: -116.583 where: short stacking energy: -67.444 Base-Backbone interact. energy: -3.417 local terms energy: -116.405779 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: 4.968 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: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -224.153306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.153306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.153306 (E_RNA) where: Base-Base interactions energy: -85.964 where: short stacking energy: -71.913 Base-Backbone interact. energy: 3.407 local terms energy: -141.595893 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -0.876 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: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -205.402727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.402727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.402727 (E_RNA) where: Base-Base interactions energy: -71.683 where: short stacking energy: -50.053 Base-Backbone interact. energy: -0.448 local terms energy: -133.272579 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: 2.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -778.143775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.143775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.143775 (E_RNA) where: Base-Base interactions energy: -555.102 where: short stacking energy: -221.534 Base-Backbone interact. energy: -0.925 local terms energy: -222.116741 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -68.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -738.522916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.522916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.522916 (E_RNA) where: Base-Base interactions energy: -507.052 where: short stacking energy: -210.842 Base-Backbone interact. energy: -1.740 local terms energy: -229.730798 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -58.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -704.952262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.952262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.952262 (E_RNA) where: Base-Base interactions energy: -464.845 where: short stacking energy: -201.955 Base-Backbone interact. energy: -1.342 local terms energy: -238.764840 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -66.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -642.112524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.112524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.112524 (E_RNA) where: Base-Base interactions energy: -420.788 where: short stacking energy: -193.491 Base-Backbone interact. energy: -1.226 local terms energy: -220.098537 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -58.689 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: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -589.561911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.561911 (E_RNA) where: Base-Base interactions energy: -397.420 where: short stacking energy: -188.286 Base-Backbone interact. energy: 1.088 local terms energy: -193.229985 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -56.480 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: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -627.193747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.193747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.193747 (E_RNA) where: Base-Base interactions energy: -409.872 where: short stacking energy: -207.722 Base-Backbone interact. energy: -0.658 local terms energy: -216.664140 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -60.075 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: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -392.504627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.504627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.504627 (E_RNA) where: Base-Base interactions energy: -232.332 where: short stacking energy: -130.615 Base-Backbone interact. energy: -1.506 local terms energy: -158.666112 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -216.219727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.219727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.219727 (E_RNA) where: Base-Base interactions energy: -67.566 where: short stacking energy: -63.235 Base-Backbone interact. energy: -0.409 local terms energy: -148.245553 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: 1.142 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: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -219.765307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.765307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.765307 (E_RNA) where: Base-Base interactions energy: -92.830 where: short stacking energy: -65.424 Base-Backbone interact. energy: -0.481 local terms energy: -126.453989 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: 8.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -190.666065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.666065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.666065 (E_RNA) where: Base-Base interactions energy: -77.757 where: short stacking energy: -50.283 Base-Backbone interact. energy: -1.094 local terms energy: -111.814849 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: 8.323 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: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -783.281873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.281873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.281873 (E_RNA) where: Base-Base interactions energy: -537.324 where: short stacking energy: -247.209 Base-Backbone interact. energy: -1.520 local terms energy: -244.437753 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -70.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -734.571302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.571302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.571302 (E_RNA) where: Base-Base interactions energy: -492.580 where: short stacking energy: -214.235 Base-Backbone interact. energy: 0.093 local terms energy: -242.083562 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -61.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -721.183203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.183203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.183203 (E_RNA) where: Base-Base interactions energy: -479.884 where: short stacking energy: -215.220 Base-Backbone interact. energy: -0.607 local terms energy: -240.692193 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -65.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -658.043814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.043814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.043814 (E_RNA) where: Base-Base interactions energy: -433.212 where: short stacking energy: -206.537 Base-Backbone interact. energy: -0.153 local terms energy: -224.678845 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -28.416 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: 370 Temperature: 1.100000 Total energy: -609.193531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.193531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.193531 (E_RNA) where: Base-Base interactions energy: -396.046 where: short stacking energy: -188.052 Base-Backbone interact. energy: -0.950 local terms energy: -212.198117 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -53.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -581.171117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.171117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.171117 (E_RNA) where: Base-Base interactions energy: -367.077 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.407 local terms energy: -213.686849 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -50.558 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: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -382.520942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.520942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.520942 (E_RNA) where: Base-Base interactions energy: -214.685 where: short stacking energy: -107.401 Base-Backbone interact. energy: -0.558 local terms energy: -167.277803 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -17.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -242.011974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.011974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.011974 (E_RNA) where: Base-Base interactions energy: -114.685 where: short stacking energy: -70.928 Base-Backbone interact. energy: -1.672 local terms energy: -125.655498 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -0.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -203.608039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.608039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.608039 (E_RNA) where: Base-Base interactions energy: -68.480 where: short stacking energy: -66.358 Base-Backbone interact. energy: 0.866 local terms energy: -135.994518 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -3.909 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: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -200.740367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.740367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.740367 (E_RNA) where: Base-Base interactions energy: -73.801 where: short stacking energy: -63.685 Base-Backbone interact. energy: 2.903 local terms energy: -129.842759 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: 7.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -786.067366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.067366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.067366 (E_RNA) where: Base-Base interactions energy: -538.789 where: short stacking energy: -228.709 Base-Backbone interact. energy: -1.154 local terms energy: -246.124404 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -56.910 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -72.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -733.906429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.906429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.906429 (E_RNA) where: Base-Base interactions energy: -492.788 where: short stacking energy: -222.394 Base-Backbone interact. energy: -0.121 local terms energy: -240.997294 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -68.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -729.994414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.994414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.994414 (E_RNA) where: Base-Base interactions energy: -495.154 where: short stacking energy: -201.873 Base-Backbone interact. energy: -1.194 local terms energy: -233.646672 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -53.623 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -61.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -628.900241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.900241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.900241 (E_RNA) where: Base-Base interactions energy: -407.199 where: short stacking energy: -178.650 Base-Backbone interact. energy: 2.516 local terms energy: -224.217820 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -55.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -618.081135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.081135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.081135 (E_RNA) where: Base-Base interactions energy: -400.463 where: short stacking energy: -180.528 Base-Backbone interact. energy: -0.547 local terms energy: -217.071385 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -54.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -558.589982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.589982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.589982 (E_RNA) where: Base-Base interactions energy: -364.680 where: short stacking energy: -170.361 Base-Backbone interact. energy: -0.965 local terms energy: -192.945171 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -44.855 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: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -409.726514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.726514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.726514 (E_RNA) where: Base-Base interactions energy: -240.068 where: short stacking energy: -128.495 Base-Backbone interact. energy: 0.709 local terms energy: -170.367826 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -18.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -231.146437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.146437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.146437 (E_RNA) where: Base-Base interactions energy: -90.811 where: short stacking energy: -75.098 Base-Backbone interact. energy: -0.315 local terms energy: -140.020706 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -5.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -228.877604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.877604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.877604 (E_RNA) where: Base-Base interactions energy: -91.230 where: short stacking energy: -66.265 Base-Backbone interact. energy: -2.132 local terms energy: -135.515277 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -1.455 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: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -206.818415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.818415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.818415 (E_RNA) where: Base-Base interactions energy: -74.529 where: short stacking energy: -73.948 Base-Backbone interact. energy: 3.071 local terms energy: -135.360425 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -2.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -772.350186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.350186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.350186 (E_RNA) where: Base-Base interactions energy: -539.124 where: short stacking energy: -221.490 Base-Backbone interact. energy: 1.817 local terms energy: -235.043197 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -67.814 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: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -731.403497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.403497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.403497 (E_RNA) where: Base-Base interactions energy: -486.869 where: short stacking energy: -227.497 Base-Backbone interact. energy: -1.105 local terms energy: -243.430104 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -32.773 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: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -733.818160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.818160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.818160 (E_RNA) where: Base-Base interactions energy: -503.803 where: short stacking energy: -215.217 Base-Backbone interact. energy: 0.694 local terms energy: -230.708488 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -59.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -636.056899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.056899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.056899 (E_RNA) where: Base-Base interactions energy: -428.256 where: short stacking energy: -198.440 Base-Backbone interact. energy: 4.380 local terms energy: -212.181581 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -55.982 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: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -595.119648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.119648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.119648 (E_RNA) where: Base-Base interactions energy: -391.950 where: short stacking energy: -190.482 Base-Backbone interact. energy: -1.006 local terms energy: -202.163375 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -48.271 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: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -602.443049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.443049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.443049 (E_RNA) where: Base-Base interactions energy: -402.985 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.372 local terms energy: -199.086660 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -50.489 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: 372 Temperature: 1.200000 Total energy: -392.260367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.260367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.260367 (E_RNA) where: Base-Base interactions energy: -212.802 where: short stacking energy: -119.731 Base-Backbone interact. energy: -1.011 local terms energy: -178.447592 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -275.390573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.390573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.390573 (E_RNA) where: Base-Base interactions energy: -127.684 where: short stacking energy: -82.566 Base-Backbone interact. energy: -0.901 local terms energy: -146.805276 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -7.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -224.076150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.076150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.076150 (E_RNA) where: Base-Base interactions energy: -84.204 where: short stacking energy: -50.585 Base-Backbone interact. energy: -1.127 local terms energy: -138.744963 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: 6.577 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: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -193.252379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.252379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.252379 (E_RNA) where: Base-Base interactions energy: -70.657 where: short stacking energy: -66.977 Base-Backbone interact. energy: -1.281 local terms energy: -121.314896 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: 7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -780.834201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.834201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.834201 (E_RNA) where: Base-Base interactions energy: -539.568 where: short stacking energy: -248.586 Base-Backbone interact. energy: -1.704 local terms energy: -239.562598 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -65.923 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: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -719.165934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.165934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.165934 (E_RNA) where: Base-Base interactions energy: -493.782 where: short stacking energy: -197.950 Base-Backbone interact. energy: -0.582 local terms energy: -224.801935 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -60.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -686.928830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.928830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.928830 (E_RNA) where: Base-Base interactions energy: -463.754 where: short stacking energy: -194.290 Base-Backbone interact. energy: -1.898 local terms energy: -221.276854 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -60.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -647.506404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.506404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.506404 (E_RNA) where: Base-Base interactions energy: -414.809 where: short stacking energy: -197.060 Base-Backbone interact. energy: -0.201 local terms energy: -232.496491 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -60.722 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: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -589.513295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.513295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.513295 (E_RNA) where: Base-Base interactions energy: -395.029 where: short stacking energy: -170.945 Base-Backbone interact. energy: 0.020 local terms energy: -194.504798 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -595.556734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.556734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.556734 (E_RNA) where: Base-Base interactions energy: -402.186 where: short stacking energy: -167.549 Base-Backbone interact. energy: 0.819 local terms energy: -194.190280 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -51.278 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: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -406.523831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.523831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.523831 (E_RNA) where: Base-Base interactions energy: -238.161 where: short stacking energy: -117.229 Base-Backbone interact. energy: -2.199 local terms energy: -166.163648 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -25.852 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: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -299.360401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.360401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.360401 (E_RNA) where: Base-Base interactions energy: -158.374 where: short stacking energy: -93.934 Base-Backbone interact. energy: -0.542 local terms energy: -140.444247 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -15.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -211.647454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.647454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.647454 (E_RNA) where: Base-Base interactions energy: -88.392 where: short stacking energy: -53.457 Base-Backbone interact. energy: -0.503 local terms energy: -122.751792 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: 8.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -202.078377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.078377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.078377 (E_RNA) where: Base-Base interactions energy: -70.277 where: short stacking energy: -56.507 Base-Backbone interact. energy: -0.300 local terms energy: -131.501585 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: 9.079 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: 374 Temperature: 0.900000 Total energy: -776.417569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.417569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.417569 (E_RNA) where: Base-Base interactions energy: -535.096 where: short stacking energy: -230.444 Base-Backbone interact. energy: -3.859 local terms energy: -237.462395 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -62.590 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: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -734.641088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.641088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.641088 (E_RNA) where: Base-Base interactions energy: -503.393 where: short stacking energy: -207.475 Base-Backbone interact. energy: -3.882 local terms energy: -227.366084 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -59.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -697.633818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.633818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.633818 (E_RNA) where: Base-Base interactions energy: -465.927 where: short stacking energy: -215.182 Base-Backbone interact. energy: 0.711 local terms energy: -232.417962 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -65.404 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: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -635.999540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.999540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.999540 (E_RNA) where: Base-Base interactions energy: -405.397 where: short stacking energy: -187.730 Base-Backbone interact. energy: -0.510 local terms energy: -230.092792 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -56.290 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: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -592.677142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.677142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.677142 (E_RNA) where: Base-Base interactions energy: -372.130 where: short stacking energy: -160.707 Base-Backbone interact. energy: -1.809 local terms energy: -218.738086 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -51.309 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: 374 Temperature: 1.150000 Total energy: -575.033237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.033237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.033237 (E_RNA) where: Base-Base interactions energy: -388.544 where: short stacking energy: -177.333 Base-Backbone interact. energy: 0.880 local terms energy: -187.369761 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -342.713974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.713974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.713974 (E_RNA) where: Base-Base interactions energy: -172.719 where: short stacking energy: -114.265 Base-Backbone interact. energy: -0.760 local terms energy: -169.234868 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -378.028820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.028820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.028820 (E_RNA) where: Base-Base interactions energy: -214.634 where: short stacking energy: -102.444 Base-Backbone interact. energy: -1.689 local terms energy: -161.705826 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -10.631 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: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -212.295622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.295622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.295622 (E_RNA) where: Base-Base interactions energy: -85.160 where: short stacking energy: -71.378 Base-Backbone interact. energy: -0.640 local terms energy: -126.495410 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -210.740957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.740957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.740957 (E_RNA) where: Base-Base interactions energy: -109.792 where: short stacking energy: -88.299 Base-Backbone interact. energy: 0.602 local terms energy: -101.551742 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -3.495 tors. eta vs tors. theta energy: -12.814 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: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -787.880582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.880582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.880582 (E_RNA) where: Base-Base interactions energy: -537.715 where: short stacking energy: -232.055 Base-Backbone interact. energy: -0.894 local terms energy: -249.271656 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -70.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -735.501866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.501866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.501866 (E_RNA) where: Base-Base interactions energy: -502.356 where: short stacking energy: -220.429 Base-Backbone interact. energy: -0.542 local terms energy: -232.604380 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -66.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -722.398857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.398857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.398857 (E_RNA) where: Base-Base interactions energy: -480.913 where: short stacking energy: -216.193 Base-Backbone interact. energy: -0.726 local terms energy: -240.760233 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -70.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -645.587261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.587261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.587261 (E_RNA) where: Base-Base interactions energy: -438.440 where: short stacking energy: -199.696 Base-Backbone interact. energy: -1.873 local terms energy: -205.274305 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -56.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -622.229360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.229360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.229360 (E_RNA) where: Base-Base interactions energy: -395.822 where: short stacking energy: -183.504 Base-Backbone interact. energy: -1.884 local terms energy: -224.523274 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -52.720 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: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -593.605197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.605197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.605197 (E_RNA) where: Base-Base interactions energy: -399.225 where: short stacking energy: -173.814 Base-Backbone interact. energy: -0.300 local terms energy: -194.080260 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -272.856918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.856918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.856918 (E_RNA) where: Base-Base interactions energy: -111.303 where: short stacking energy: -90.846 Base-Backbone interact. energy: -1.964 local terms energy: -159.589664 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -23.955 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: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -389.680209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.680209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.680209 (E_RNA) where: Base-Base interactions energy: -220.098 where: short stacking energy: -128.490 Base-Backbone interact. energy: -1.694 local terms energy: -167.888602 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -194.972288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.972288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.972288 (E_RNA) where: Base-Base interactions energy: -65.827 where: short stacking energy: -64.220 Base-Backbone interact. energy: -0.896 local terms energy: -128.249420 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -200.350931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.350931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.350931 (E_RNA) where: Base-Base interactions energy: -83.345 where: short stacking energy: -62.629 Base-Backbone interact. energy: 1.469 local terms energy: -118.474966 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -0.979 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: 376 Temperature: 0.900000 Total energy: -753.731002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.731002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.731002 (E_RNA) where: Base-Base interactions energy: -518.087 where: short stacking energy: -217.667 Base-Backbone interact. energy: -1.971 local terms energy: -233.673599 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -37.354 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: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -763.155075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.155075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.155075 (E_RNA) where: Base-Base interactions energy: -527.384 where: short stacking energy: -215.755 Base-Backbone interact. energy: -3.267 local terms energy: -232.503545 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -62.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -720.965706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.965706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.965706 (E_RNA) where: Base-Base interactions energy: -488.045 where: short stacking energy: -225.294 Base-Backbone interact. energy: -0.280 local terms energy: -232.640732 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -68.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -647.346598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.346598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.346598 (E_RNA) where: Base-Base interactions energy: -424.607 where: short stacking energy: -199.881 Base-Backbone interact. energy: -0.580 local terms energy: -222.159733 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -58.138 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: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -625.218606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.218606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.218606 (E_RNA) where: Base-Base interactions energy: -422.632 where: short stacking energy: -176.328 Base-Backbone interact. energy: -2.041 local terms energy: -200.546100 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -54.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -607.668663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.668663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.668663 (E_RNA) where: Base-Base interactions energy: -395.999 where: short stacking energy: -185.959 Base-Backbone interact. energy: -1.038 local terms energy: -210.631600 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -57.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -387.805005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.805005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.805005 (E_RNA) where: Base-Base interactions energy: -208.957 where: short stacking energy: -115.310 Base-Backbone interact. energy: 0.371 local terms energy: -179.219139 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -234.636152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.636152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.636152 (E_RNA) where: Base-Base interactions energy: -101.888 where: short stacking energy: -83.918 Base-Backbone interact. energy: -0.510 local terms energy: -132.237707 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: 0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -207.542937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.542937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.542937 (E_RNA) where: Base-Base interactions energy: -81.363 where: short stacking energy: -59.580 Base-Backbone interact. energy: -0.317 local terms energy: -125.862553 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: 5.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -190.681933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.681933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.681933 (E_RNA) where: Base-Base interactions energy: -64.196 where: short stacking energy: -51.110 Base-Backbone interact. energy: -0.813 local terms energy: -125.672520 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -11.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -774.507883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.507883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.507883 (E_RNA) where: Base-Base interactions energy: -531.549 where: short stacking energy: -226.669 Base-Backbone interact. energy: -1.645 local terms energy: -241.314264 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -35.743 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: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -781.291037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.291037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.291037 (E_RNA) where: Base-Base interactions energy: -537.469 where: short stacking energy: -222.904 Base-Backbone interact. energy: -1.726 local terms energy: -242.095761 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -69.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -714.934415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.934415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.934415 (E_RNA) where: Base-Base interactions energy: -489.151 where: short stacking energy: -222.355 Base-Backbone interact. energy: -0.540 local terms energy: -225.243320 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -67.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -628.751534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.751534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.751534 (E_RNA) where: Base-Base interactions energy: -419.702 where: short stacking energy: -183.694 Base-Backbone interact. energy: -0.778 local terms energy: -208.272292 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -49.756 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: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -611.017140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.017140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.017140 (E_RNA) where: Base-Base interactions energy: -383.217 where: short stacking energy: -167.474 Base-Backbone interact. energy: -1.654 local terms energy: -226.145604 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -58.028 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: 377 Temperature: 1.150000 Total energy: -578.440213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.440213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.440213 (E_RNA) where: Base-Base interactions energy: -359.145 where: short stacking energy: -155.376 Base-Backbone interact. energy: -1.115 local terms energy: -218.180286 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -48.148 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: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -420.198335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.198335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.198335 (E_RNA) where: Base-Base interactions energy: -257.371 where: short stacking energy: -128.600 Base-Backbone interact. energy: 1.644 local terms energy: -164.471042 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -246.700520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.700520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.700520 (E_RNA) where: Base-Base interactions energy: -100.668 where: short stacking energy: -80.360 Base-Backbone interact. energy: -1.587 local terms energy: -144.445034 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -1.431 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: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -231.764322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.764322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.764322 (E_RNA) where: Base-Base interactions energy: -90.761 where: short stacking energy: -68.725 Base-Backbone interact. energy: -1.281 local terms energy: -139.721606 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -0.481 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: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -202.757995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.757995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.757995 (E_RNA) where: Base-Base interactions energy: -69.637 where: short stacking energy: -67.522 Base-Backbone interact. energy: -1.290 local terms energy: -131.830738 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -3.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -790.099344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.099344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.099344 (E_RNA) where: Base-Base interactions energy: -546.313 where: short stacking energy: -226.202 Base-Backbone interact. energy: -3.035 local terms energy: -240.751352 where: bonds (distance) C4'-P energy: -48.961 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -68.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -755.025285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.025285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.025285 (E_RNA) where: Base-Base interactions energy: -514.910 where: short stacking energy: -219.001 Base-Backbone interact. energy: 0.657 local terms energy: -240.771815 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -64.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -692.669689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.669689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.669689 (E_RNA) where: Base-Base interactions energy: -466.196 where: short stacking energy: -205.205 Base-Backbone interact. energy: -0.136 local terms energy: -226.337571 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -62.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -623.912285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.912285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.912285 (E_RNA) where: Base-Base interactions energy: -417.028 where: short stacking energy: -183.594 Base-Backbone interact. energy: -1.199 local terms energy: -205.685138 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -627.091954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.091954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.091954 (E_RNA) where: Base-Base interactions energy: -403.458 where: short stacking energy: -200.527 Base-Backbone interact. energy: -1.772 local terms energy: -221.862041 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -63.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -563.977779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.977779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.977779 (E_RNA) where: Base-Base interactions energy: -370.049 where: short stacking energy: -156.790 Base-Backbone interact. energy: 1.254 local terms energy: -195.182877 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -334.945088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.945088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.945088 (E_RNA) where: Base-Base interactions energy: -183.495 where: short stacking energy: -92.926 Base-Backbone interact. energy: -0.228 local terms energy: -151.222071 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -18.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -236.591149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.591149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.591149 (E_RNA) where: Base-Base interactions energy: -73.386 where: short stacking energy: -61.129 Base-Backbone interact. energy: -2.402 local terms energy: -160.802896 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -214.835786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.835786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.835786 (E_RNA) where: Base-Base interactions energy: -77.406 where: short stacking energy: -64.423 Base-Backbone interact. energy: 0.209 local terms energy: -137.638949 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -1.379 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: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -196.556428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.556428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.556428 (E_RNA) where: Base-Base interactions energy: -78.775 where: short stacking energy: -62.793 Base-Backbone interact. energy: -0.949 local terms energy: -116.832357 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: 10.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -787.793440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.793440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.793440 (E_RNA) where: Base-Base interactions energy: -541.640 where: short stacking energy: -223.752 Base-Backbone interact. energy: 0.047 local terms energy: -246.200566 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -64.398 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: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -735.184473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.184473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.184473 (E_RNA) where: Base-Base interactions energy: -496.694 where: short stacking energy: -214.020 Base-Backbone interact. energy: -0.619 local terms energy: -237.871479 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -65.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -705.785426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.785426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.785426 (E_RNA) where: Base-Base interactions energy: -473.870 where: short stacking energy: -214.341 Base-Backbone interact. energy: -2.304 local terms energy: -229.611847 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -61.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -636.388662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.388662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.388662 (E_RNA) where: Base-Base interactions energy: -420.830 where: short stacking energy: -187.018 Base-Backbone interact. energy: -1.500 local terms energy: -214.058930 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -31.820 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: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -626.680035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.680035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.680035 (E_RNA) where: Base-Base interactions energy: -400.589 where: short stacking energy: -191.295 Base-Backbone interact. energy: -0.438 local terms energy: -225.652581 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -65.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -570.858303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.858303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.858303 (E_RNA) where: Base-Base interactions energy: -369.013 where: short stacking energy: -182.041 Base-Backbone interact. energy: 1.100 local terms energy: -202.945061 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -56.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -392.205037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.205037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.205037 (E_RNA) where: Base-Base interactions energy: -224.210 where: short stacking energy: -117.017 Base-Backbone interact. energy: -0.959 local terms energy: -167.036191 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -229.880522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.880522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.880522 (E_RNA) where: Base-Base interactions energy: -86.316 where: short stacking energy: -53.978 Base-Backbone interact. energy: -0.313 local terms energy: -143.251708 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -6.660 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: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -207.675093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.675093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.675093 (E_RNA) where: Base-Base interactions energy: -82.402 where: short stacking energy: -81.695 Base-Backbone interact. energy: 0.382 local terms energy: -125.655030 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -2.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -217.805371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.805371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.805371 (E_RNA) where: Base-Base interactions energy: -81.439 where: short stacking energy: -57.740 Base-Backbone interact. energy: 1.495 local terms energy: -137.861329 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -3.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -786.579585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.579585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.579585 (E_RNA) where: Base-Base interactions energy: -544.023 where: short stacking energy: -226.449 Base-Backbone interact. energy: -1.751 local terms energy: -240.805192 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -67.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -743.981397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.981397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.981397 (E_RNA) where: Base-Base interactions energy: -507.891 where: short stacking energy: -204.556 Base-Backbone interact. energy: -1.213 local terms energy: -234.877000 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -65.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -689.237545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.237545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.237545 (E_RNA) where: Base-Base interactions energy: -469.212 where: short stacking energy: -208.212 Base-Backbone interact. energy: -0.209 local terms energy: -219.816604 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -61.216 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: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -656.693478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.693478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.693478 (E_RNA) where: Base-Base interactions energy: -443.879 where: short stacking energy: -191.984 Base-Backbone interact. energy: -2.170 local terms energy: -210.643895 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -55.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -632.314719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.314719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.314719 (E_RNA) where: Base-Base interactions energy: -406.702 where: short stacking energy: -182.693 Base-Backbone interact. energy: -0.247 local terms energy: -225.365988 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -52.917 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: 380 Temperature: 1.150000 Total energy: -571.473594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.473594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.473594 (E_RNA) where: Base-Base interactions energy: -375.019 where: short stacking energy: -172.586 Base-Backbone interact. energy: 0.419 local terms energy: -196.873754 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -48.148 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: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -407.470776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.470776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.470776 (E_RNA) where: Base-Base interactions energy: -239.504 where: short stacking energy: -133.476 Base-Backbone interact. energy: -0.620 local terms energy: -167.347056 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -246.237570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.237570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.237570 (E_RNA) where: Base-Base interactions energy: -109.588 where: short stacking energy: -73.757 Base-Backbone interact. energy: -0.587 local terms energy: -136.061980 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -8.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -213.605980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.605980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.605980 (E_RNA) where: Base-Base interactions energy: -80.755 where: short stacking energy: -57.429 Base-Backbone interact. energy: 0.637 local terms energy: -133.487224 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -2.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -207.012292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.012292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.012292 (E_RNA) where: Base-Base interactions energy: -80.629 where: short stacking energy: -58.987 Base-Backbone interact. energy: 1.069 local terms energy: -127.453133 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -0.429 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: 381 Temperature: 0.900000 Total energy: -770.081633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.081633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.081633 (E_RNA) where: Base-Base interactions energy: -547.935 where: short stacking energy: -228.006 Base-Backbone interact. energy: 1.728 local terms energy: -223.875092 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -69.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -740.576008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.576008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.576008 (E_RNA) where: Base-Base interactions energy: -514.697 where: short stacking energy: -222.135 Base-Backbone interact. energy: -0.584 local terms energy: -225.294910 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -64.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -693.929983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.929983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.929983 (E_RNA) where: Base-Base interactions energy: -464.268 where: short stacking energy: -207.981 Base-Backbone interact. energy: -0.660 local terms energy: -229.002041 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -63.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -624.793542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.793542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.793542 (E_RNA) where: Base-Base interactions energy: -414.964 where: short stacking energy: -180.539 Base-Backbone interact. energy: -0.467 local terms energy: -209.362586 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -49.274 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: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -607.881504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.881504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.881504 (E_RNA) where: Base-Base interactions energy: -383.644 where: short stacking energy: -172.085 Base-Backbone interact. energy: -0.521 local terms energy: -223.717227 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -53.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -533.693387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.693387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.693387 (E_RNA) where: Base-Base interactions energy: -350.059 where: short stacking energy: -141.153 Base-Backbone interact. energy: -2.570 local terms energy: -181.065044 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -35.093 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: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -367.433775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.433775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.433775 (E_RNA) where: Base-Base interactions energy: -192.095 where: short stacking energy: -100.784 Base-Backbone interact. energy: -0.102 local terms energy: -175.236082 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -20.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -279.467508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.467508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.467508 (E_RNA) where: Base-Base interactions energy: -132.119 where: short stacking energy: -78.944 Base-Backbone interact. energy: 0.176 local terms energy: -147.524681 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -10.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -213.326077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.326077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.326077 (E_RNA) where: Base-Base interactions energy: -68.905 where: short stacking energy: -63.488 Base-Backbone interact. energy: -0.576 local terms energy: -143.845876 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -1.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -209.689918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.689918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.689918 (E_RNA) where: Base-Base interactions energy: -80.418 where: short stacking energy: -57.447 Base-Backbone interact. energy: -1.410 local terms energy: -127.862489 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -5.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -779.832010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.832010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.832010 (E_RNA) where: Base-Base interactions energy: -541.770 where: short stacking energy: -218.930 Base-Backbone interact. energy: -1.863 local terms energy: -236.198629 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -66.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -726.911606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.911606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.911606 (E_RNA) where: Base-Base interactions energy: -495.853 where: short stacking energy: -215.746 Base-Backbone interact. energy: 1.025 local terms energy: -232.083291 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -64.905 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: 382 Temperature: 1.000000 Total energy: -687.361000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.361000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.361000 (E_RNA) where: Base-Base interactions energy: -472.338 where: short stacking energy: -210.625 Base-Backbone interact. energy: 0.507 local terms energy: -215.529834 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -59.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -609.623424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.623424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.623424 (E_RNA) where: Base-Base interactions energy: -403.697 where: short stacking energy: -206.832 Base-Backbone interact. energy: -0.396 local terms energy: -205.530433 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -53.268 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: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -597.875081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.875081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.875081 (E_RNA) where: Base-Base interactions energy: -383.340 where: short stacking energy: -171.046 Base-Backbone interact. energy: 1.671 local terms energy: -216.205952 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -53.608 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -53.712 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: 382 Temperature: 1.150000 Total energy: -575.731427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.731427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.731427 (E_RNA) where: Base-Base interactions energy: -370.964 where: short stacking energy: -178.303 Base-Backbone interact. energy: -0.456 local terms energy: -204.311102 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -416.266833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.266833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.266833 (E_RNA) where: Base-Base interactions energy: -223.855 where: short stacking energy: -118.416 Base-Backbone interact. energy: -0.813 local terms energy: -191.598834 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -27.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -311.249348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.249348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.249348 (E_RNA) where: Base-Base interactions energy: -167.409 where: short stacking energy: -100.729 Base-Backbone interact. energy: 1.362 local terms energy: -145.201905 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -55.990 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -9.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -250.084935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.084935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.084935 (E_RNA) where: Base-Base interactions energy: -88.795 where: short stacking energy: -80.262 Base-Backbone interact. energy: 1.688 local terms energy: -162.977451 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -202.497621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.497621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.497621 (E_RNA) where: Base-Base interactions energy: -72.043 where: short stacking energy: -61.084 Base-Backbone interact. energy: -1.128 local terms energy: -129.326615 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -3.147 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: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -788.273431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.273431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.273431 (E_RNA) where: Base-Base interactions energy: -539.025 where: short stacking energy: -231.747 Base-Backbone interact. energy: -1.497 local terms energy: -247.751920 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -53.972 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -66.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -695.390204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.390204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.390204 (E_RNA) where: Base-Base interactions energy: -449.839 where: short stacking energy: -211.333 Base-Backbone interact. energy: -2.233 local terms energy: -243.318431 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -62.519 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: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -720.922036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.922036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.922036 (E_RNA) where: Base-Base interactions energy: -502.726 where: short stacking energy: -210.930 Base-Backbone interact. energy: 1.229 local terms energy: -219.425515 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -57.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -621.591330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.591330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.591330 (E_RNA) where: Base-Base interactions energy: -388.627 where: short stacking energy: -190.246 Base-Backbone interact. energy: -0.512 local terms energy: -232.451359 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -68.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -629.127063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.127063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.127063 (E_RNA) where: Base-Base interactions energy: -403.411 where: short stacking energy: -207.548 Base-Backbone interact. energy: -1.261 local terms energy: -224.454644 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -42.933 tors. eta vs tors. theta energy: -55.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -578.636470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.636470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.636470 (E_RNA) where: Base-Base interactions energy: -371.981 where: short stacking energy: -165.823 Base-Backbone interact. energy: 2.048 local terms energy: -208.702982 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -390.653920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.653920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.653920 (E_RNA) where: Base-Base interactions energy: -222.681 where: short stacking energy: -127.884 Base-Backbone interact. energy: -1.693 local terms energy: -166.279669 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -30.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -264.389548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.389548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.389548 (E_RNA) where: Base-Base interactions energy: -113.497 where: short stacking energy: -81.611 Base-Backbone interact. energy: -1.818 local terms energy: -149.074717 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -19.583 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: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -301.725802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.725802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.725802 (E_RNA) where: Base-Base interactions energy: -160.107 where: short stacking energy: -80.309 Base-Backbone interact. energy: 1.343 local terms energy: -142.961244 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -9.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -203.654181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.654181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.654181 (E_RNA) where: Base-Base interactions energy: -87.237 where: short stacking energy: -40.305 Base-Backbone interact. energy: -1.177 local terms energy: -115.239823 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -774.412920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.412920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.412920 (E_RNA) where: Base-Base interactions energy: -540.308 where: short stacking energy: -223.224 Base-Backbone interact. energy: -0.600 local terms energy: -233.505776 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -71.255 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: 384 Temperature: 0.950000 Total energy: -710.720051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.720051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.720051 (E_RNA) where: Base-Base interactions energy: -485.309 where: short stacking energy: -216.730 Base-Backbone interact. energy: -2.421 local terms energy: -222.990138 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -65.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -723.978218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.978218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.978218 (E_RNA) where: Base-Base interactions energy: -486.100 where: short stacking energy: -217.112 Base-Backbone interact. energy: -0.888 local terms energy: -236.990285 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -66.623 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: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -607.735033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.735033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.735033 (E_RNA) where: Base-Base interactions energy: -386.856 where: short stacking energy: -178.522 Base-Backbone interact. energy: -2.004 local terms energy: -218.875017 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -35.122 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: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -594.217200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.217200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.217200 (E_RNA) where: Base-Base interactions energy: -395.322 where: short stacking energy: -190.024 Base-Backbone interact. energy: -0.533 local terms energy: -198.362865 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -581.207578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.207578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.207578 (E_RNA) where: Base-Base interactions energy: -369.669 where: short stacking energy: -172.689 Base-Backbone interact. energy: 0.410 local terms energy: -211.948346 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -58.164 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: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -420.906921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.906921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.906921 (E_RNA) where: Base-Base interactions energy: -247.534 where: short stacking energy: -128.142 Base-Backbone interact. energy: -0.913 local terms energy: -172.460435 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -233.302972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.302972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.302972 (E_RNA) where: Base-Base interactions energy: -109.181 where: short stacking energy: -66.633 Base-Backbone interact. energy: -0.923 local terms energy: -123.199278 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -4.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -292.138543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.138543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.138543 (E_RNA) where: Base-Base interactions energy: -156.954 where: short stacking energy: -77.904 Base-Backbone interact. energy: -0.042 local terms energy: -135.142654 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -4.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -203.322924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.322924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.322924 (E_RNA) where: Base-Base interactions energy: -78.754 where: short stacking energy: -78.435 Base-Backbone interact. energy: 2.710 local terms energy: -127.278606 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -3.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -776.438165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.438165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.438165 (E_RNA) where: Base-Base interactions energy: -532.516 where: short stacking energy: -239.794 Base-Backbone interact. energy: 0.308 local terms energy: -244.229734 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -36.884 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: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -741.499383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.499383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.499383 (E_RNA) where: Base-Base interactions energy: -507.141 where: short stacking energy: -213.131 Base-Backbone interact. energy: 2.923 local terms energy: -237.281474 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -59.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -684.682148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.682148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.682148 (E_RNA) where: Base-Base interactions energy: -455.676 where: short stacking energy: -188.865 Base-Backbone interact. energy: -1.004 local terms energy: -228.002275 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -61.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -595.247092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.247092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.247092 (E_RNA) where: Base-Base interactions energy: -382.442 where: short stacking energy: -183.312 Base-Backbone interact. energy: -0.151 local terms energy: -212.654200 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -583.278568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.278568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.278568 (E_RNA) where: Base-Base interactions energy: -379.840 where: short stacking energy: -168.637 Base-Backbone interact. energy: 1.676 local terms energy: -205.113980 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -45.452 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: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -544.245452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.245452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.245452 (E_RNA) where: Base-Base interactions energy: -364.068 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.374 local terms energy: -179.803696 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -47.433 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: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -395.998782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.998782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.998782 (E_RNA) where: Base-Base interactions energy: -213.169 where: short stacking energy: -121.250 Base-Backbone interact. energy: 0.560 local terms energy: -183.390117 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -32.763 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: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -226.540967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.540967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.540967 (E_RNA) where: Base-Base interactions energy: -85.525 where: short stacking energy: -78.898 Base-Backbone interact. energy: 6.479 local terms energy: -147.494631 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -6.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -212.812315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.812315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.812315 (E_RNA) where: Base-Base interactions energy: -92.392 where: short stacking energy: -60.083 Base-Backbone interact. energy: -1.948 local terms energy: -118.472298 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: 8.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -192.076381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.076381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.076381 (E_RNA) where: Base-Base interactions energy: -58.758 where: short stacking energy: -48.217 Base-Backbone interact. energy: -0.684 local terms energy: -132.633752 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: 9.997 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: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -790.284510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.284510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.284510 (E_RNA) where: Base-Base interactions energy: -551.522 where: short stacking energy: -230.409 Base-Backbone interact. energy: -0.683 local terms energy: -238.079735 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -71.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -729.037986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.037986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.037986 (E_RNA) where: Base-Base interactions energy: -499.559 where: short stacking energy: -225.002 Base-Backbone interact. energy: 1.697 local terms energy: -231.176027 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -51.114 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -62.694 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: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -697.816295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.816295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.816295 (E_RNA) where: Base-Base interactions energy: -471.396 where: short stacking energy: -197.803 Base-Backbone interact. energy: -0.873 local terms energy: -225.547754 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -61.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -595.670666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.670666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.670666 (E_RNA) where: Base-Base interactions energy: -385.258 where: short stacking energy: -182.781 Base-Backbone interact. energy: -2.197 local terms energy: -208.215906 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -49.739 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: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -599.314082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.314082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.314082 (E_RNA) where: Base-Base interactions energy: -392.493 where: short stacking energy: -182.329 Base-Backbone interact. energy: -1.631 local terms energy: -205.189635 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -25.528 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: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -572.095959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.095959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.095959 (E_RNA) where: Base-Base interactions energy: -375.635 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.396 local terms energy: -196.064528 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -42.807 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: 386 Temperature: 1.200000 Total energy: -369.549479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.549479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.549479 (E_RNA) where: Base-Base interactions energy: -194.448 where: short stacking energy: -122.988 Base-Backbone interact. energy: 0.678 local terms energy: -175.779565 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -235.509750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.509750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.509750 (E_RNA) where: Base-Base interactions energy: -81.698 where: short stacking energy: -70.364 Base-Backbone interact. energy: -0.134 local terms energy: -153.677010 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -221.267126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.267126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.267126 (E_RNA) where: Base-Base interactions energy: -88.456 where: short stacking energy: -59.667 Base-Backbone interact. energy: 0.458 local terms energy: -133.269526 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: 3.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -224.993522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.993522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.993522 (E_RNA) where: Base-Base interactions energy: -85.306 where: short stacking energy: -57.207 Base-Backbone interact. energy: -0.431 local terms energy: -139.257147 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: 1.389 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: 387 Temperature: 0.900000 Total energy: -796.635731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.635731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.635731 (E_RNA) where: Base-Base interactions energy: -547.772 where: short stacking energy: -242.466 Base-Backbone interact. energy: -0.677 local terms energy: -248.186313 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -26.432 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: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -717.692040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.692040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.692040 (E_RNA) where: Base-Base interactions energy: -473.070 where: short stacking energy: -217.892 Base-Backbone interact. energy: -1.932 local terms energy: -242.690263 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -68.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -730.150489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.150489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.150489 (E_RNA) where: Base-Base interactions energy: -496.292 where: short stacking energy: -208.288 Base-Backbone interact. energy: 1.633 local terms energy: -235.491574 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -39.988 tors. eta vs tors. theta energy: -60.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -606.816325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.816325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.816325 (E_RNA) where: Base-Base interactions energy: -388.113 where: short stacking energy: -180.926 Base-Backbone interact. energy: -2.695 local terms energy: -216.008842 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -56.378 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: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -583.183670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.183670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.183670 (E_RNA) where: Base-Base interactions energy: -377.202 where: short stacking energy: -178.919 Base-Backbone interact. energy: -0.493 local terms energy: -205.489086 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -43.826 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: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -553.898817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.898817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.898817 (E_RNA) where: Base-Base interactions energy: -348.193 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.586 local terms energy: -205.120113 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -424.091756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.091756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.091756 (E_RNA) where: Base-Base interactions energy: -236.625 where: short stacking energy: -126.058 Base-Backbone interact. energy: 1.508 local terms energy: -188.974940 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -220.792964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.792964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.792964 (E_RNA) where: Base-Base interactions energy: -77.645 where: short stacking energy: -70.341 Base-Backbone interact. energy: -0.333 local terms energy: -142.814603 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -4.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -196.404515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.404515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.404515 (E_RNA) where: Base-Base interactions energy: -71.514 where: short stacking energy: -54.439 Base-Backbone interact. energy: -0.956 local terms energy: -123.935149 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: 8.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -193.650679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.650679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.650679 (E_RNA) where: Base-Base interactions energy: -74.508 where: short stacking energy: -74.976 Base-Backbone interact. energy: 7.294 local terms energy: -126.436653 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -1.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -806.523956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.523956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.523956 (E_RNA) where: Base-Base interactions energy: -546.390 where: short stacking energy: -243.168 Base-Backbone interact. energy: -2.991 local terms energy: -257.143238 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -53.579 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -73.710 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: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -717.101902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.101902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.101902 (E_RNA) where: Base-Base interactions energy: -459.778 where: short stacking energy: -217.667 Base-Backbone interact. energy: -0.724 local terms energy: -256.599969 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -69.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -716.839064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.839064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.839064 (E_RNA) where: Base-Base interactions energy: -484.692 where: short stacking energy: -206.302 Base-Backbone interact. energy: -1.638 local terms energy: -230.509070 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -60.159 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: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -617.018962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.018962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.018962 (E_RNA) where: Base-Base interactions energy: -396.051 where: short stacking energy: -179.537 Base-Backbone interact. energy: -1.252 local terms energy: -219.715530 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -60.548 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: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -655.640784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.640784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.640784 (E_RNA) where: Base-Base interactions energy: -430.379 where: short stacking energy: -189.827 Base-Backbone interact. energy: -2.567 local terms energy: -222.694313 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -572.515893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.515893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.515893 (E_RNA) where: Base-Base interactions energy: -360.427 where: short stacking energy: -172.805 Base-Backbone interact. energy: -0.203 local terms energy: -211.885884 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -53.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -381.476049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.476049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.476049 (E_RNA) where: Base-Base interactions energy: -204.317 where: short stacking energy: -111.124 Base-Backbone interact. energy: -0.559 local terms energy: -176.600049 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -271.255304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.255304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.255304 (E_RNA) where: Base-Base interactions energy: -129.130 where: short stacking energy: -96.830 Base-Backbone interact. energy: 1.524 local terms energy: -143.649581 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -15.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -206.701741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.701741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.701741 (E_RNA) where: Base-Base interactions energy: -79.856 where: short stacking energy: -71.847 Base-Backbone interact. energy: 1.179 local terms energy: -128.024675 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: 5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -202.218498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.218498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.218498 (E_RNA) where: Base-Base interactions energy: -84.727 where: short stacking energy: -60.844 Base-Backbone interact. energy: -0.591 local terms energy: -116.900231 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: 3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -774.116904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.116904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.116904 (E_RNA) where: Base-Base interactions energy: -543.944 where: short stacking energy: -226.479 Base-Backbone interact. energy: -1.198 local terms energy: -228.975412 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -64.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -736.974247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.974247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.974247 (E_RNA) where: Base-Base interactions energy: -477.801 where: short stacking energy: -224.051 Base-Backbone interact. energy: -0.882 local terms energy: -258.291550 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -71.326 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: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -725.959935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.959935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.959935 (E_RNA) where: Base-Base interactions energy: -503.115 where: short stacking energy: -193.008 Base-Backbone interact. energy: 1.272 local terms energy: -224.117370 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -58.470 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: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -672.468777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.468777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.468777 (E_RNA) where: Base-Base interactions energy: -445.132 where: short stacking energy: -188.122 Base-Backbone interact. energy: -2.177 local terms energy: -225.159836 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -54.117 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -57.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -612.320781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.320781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.320781 (E_RNA) where: Base-Base interactions energy: -395.976 where: short stacking energy: -183.371 Base-Backbone interact. energy: -0.276 local terms energy: -216.068464 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -59.361 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: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -546.871157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.871157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.871157 (E_RNA) where: Base-Base interactions energy: -343.904 where: short stacking energy: -147.654 Base-Backbone interact. energy: 2.119 local terms energy: -205.085876 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -356.412011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.412011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.412011 (E_RNA) where: Base-Base interactions energy: -202.760 where: short stacking energy: -116.480 Base-Backbone interact. energy: -0.709 local terms energy: -152.943454 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -19.888 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: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -229.138298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.138298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.138298 (E_RNA) where: Base-Base interactions energy: -92.453 where: short stacking energy: -69.121 Base-Backbone interact. energy: 3.226 local terms energy: -139.911279 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -7.211 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: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -276.529662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.529662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.529662 (E_RNA) where: Base-Base interactions energy: -148.419 where: short stacking energy: -87.034 Base-Backbone interact. energy: 1.611 local terms energy: -129.721686 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -24.598 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: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -211.950289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.950289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.950289 (E_RNA) where: Base-Base interactions energy: -89.601 where: short stacking energy: -68.391 Base-Backbone interact. energy: 0.955 local terms energy: -123.304428 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: 0.193 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: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -783.204677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.204677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.204677 (E_RNA) where: Base-Base interactions energy: -547.816 where: short stacking energy: -227.090 Base-Backbone interact. energy: 4.458 local terms energy: -239.846414 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -71.430 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: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -737.470467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.470467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.470467 (E_RNA) where: Base-Base interactions energy: -498.054 where: short stacking energy: -229.310 Base-Backbone interact. energy: -0.673 local terms energy: -238.744089 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -70.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -736.515511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.515511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.515511 (E_RNA) where: Base-Base interactions energy: -504.142 where: short stacking energy: -208.758 Base-Backbone interact. energy: 0.931 local terms energy: -233.304972 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -57.899 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: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -645.003404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.003404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.003404 (E_RNA) where: Base-Base interactions energy: -427.909 where: short stacking energy: -184.612 Base-Backbone interact. energy: -0.728 local terms energy: -216.367262 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -612.869767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.869767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.869767 (E_RNA) where: Base-Base interactions energy: -402.478 where: short stacking energy: -193.937 Base-Backbone interact. energy: -2.422 local terms energy: -207.969936 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -528.649278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.649278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.649278 (E_RNA) where: Base-Base interactions energy: -312.369 where: short stacking energy: -153.875 Base-Backbone interact. energy: 2.016 local terms energy: -218.296277 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -364.723820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.723820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.723820 (E_RNA) where: Base-Base interactions energy: -187.289 where: short stacking energy: -111.022 Base-Backbone interact. energy: -3.213 local terms energy: -174.222300 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -20.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -240.114145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.114145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.114145 (E_RNA) where: Base-Base interactions energy: -82.057 where: short stacking energy: -74.339 Base-Backbone interact. energy: -1.503 local terms energy: -156.553725 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -229.586788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.586788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.586788 (E_RNA) where: Base-Base interactions energy: -102.713 where: short stacking energy: -59.926 Base-Backbone interact. energy: -0.106 local terms energy: -126.767830 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: 1.291 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: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -191.130861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.130861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.130861 (E_RNA) where: Base-Base interactions energy: -81.863 where: short stacking energy: -74.688 Base-Backbone interact. energy: 2.424 local terms energy: -111.691861 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: 9.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -770.080368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.080368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.080368 (E_RNA) where: Base-Base interactions energy: -522.707 where: short stacking energy: -220.954 Base-Backbone interact. energy: -1.217 local terms energy: -246.156474 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -30.367 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: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -743.645675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.645675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.645675 (E_RNA) where: Base-Base interactions energy: -502.207 where: short stacking energy: -217.471 Base-Backbone interact. energy: -0.672 local terms energy: -240.765906 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -61.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -717.894060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.894060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.894060 (E_RNA) where: Base-Base interactions energy: -478.088 where: short stacking energy: -215.094 Base-Backbone interact. energy: -0.915 local terms energy: -238.890415 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -66.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -654.893926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.893926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.893926 (E_RNA) where: Base-Base interactions energy: -432.340 where: short stacking energy: -213.132 Base-Backbone interact. energy: -1.894 local terms energy: -220.660103 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -60.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -620.257715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.257715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.257715 (E_RNA) where: Base-Base interactions energy: -406.600 where: short stacking energy: -178.371 Base-Backbone interact. energy: -1.116 local terms energy: -212.541333 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -54.506 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: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -524.825193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.825193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.825193 (E_RNA) where: Base-Base interactions energy: -338.178 where: short stacking energy: -164.873 Base-Backbone interact. energy: 1.249 local terms energy: -187.896178 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -46.863 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: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -398.309350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.309350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.309350 (E_RNA) where: Base-Base interactions energy: -225.942 where: short stacking energy: -123.906 Base-Backbone interact. energy: -0.544 local terms energy: -171.823516 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -229.698298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.698298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.698298 (E_RNA) where: Base-Base interactions energy: -97.277 where: short stacking energy: -51.767 Base-Backbone interact. energy: 0.176 local terms energy: -132.596709 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: 0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -240.791321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.791321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.791321 (E_RNA) where: Base-Base interactions energy: -111.339 where: short stacking energy: -75.071 Base-Backbone interact. energy: 3.200 local terms energy: -132.652579 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: 2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -191.643922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.643922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.643922 (E_RNA) where: Base-Base interactions energy: -72.296 where: short stacking energy: -56.002 Base-Backbone interact. energy: 1.965 local terms energy: -121.313058 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: 8.219 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: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -779.658894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.658894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.658894 (E_RNA) where: Base-Base interactions energy: -532.324 where: short stacking energy: -230.868 Base-Backbone interact. energy: 1.687 local terms energy: -249.021590 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -57.313 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -71.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -752.113741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.113741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.113741 (E_RNA) where: Base-Base interactions energy: -508.833 where: short stacking energy: -219.699 Base-Backbone interact. energy: -0.614 local terms energy: -242.666824 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -65.685 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: 392 Temperature: 1.000000 Total energy: -718.312784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.312784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.312784 (E_RNA) where: Base-Base interactions energy: -479.404 where: short stacking energy: -216.939 Base-Backbone interact. energy: -1.272 local terms energy: -237.636782 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -61.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -663.072522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.072522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.072522 (E_RNA) where: Base-Base interactions energy: -426.234 where: short stacking energy: -203.486 Base-Backbone interact. energy: -0.313 local terms energy: -236.525664 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -56.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -617.338848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.338848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.338848 (E_RNA) where: Base-Base interactions energy: -408.290 where: short stacking energy: -189.662 Base-Backbone interact. energy: -1.851 local terms energy: -207.198474 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -54.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -541.917217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.917217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.917217 (E_RNA) where: Base-Base interactions energy: -361.492 where: short stacking energy: -160.255 Base-Backbone interact. energy: -0.600 local terms energy: -179.824899 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -370.683775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.683775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.683775 (E_RNA) where: Base-Base interactions energy: -197.140 where: short stacking energy: -115.555 Base-Backbone interact. energy: -0.464 local terms energy: -173.079935 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -23.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -217.567311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.567311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.567311 (E_RNA) where: Base-Base interactions energy: -86.149 where: short stacking energy: -74.755 Base-Backbone interact. energy: -0.324 local terms energy: -131.094195 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -5.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -208.091752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.091752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.091752 (E_RNA) where: Base-Base interactions energy: -76.395 where: short stacking energy: -75.033 Base-Backbone interact. energy: 3.512 local terms energy: -135.208432 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -10.379 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: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -202.140756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.140756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.140756 (E_RNA) where: Base-Base interactions energy: -63.327 where: short stacking energy: -56.192 Base-Backbone interact. energy: -0.187 local terms energy: -138.626287 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: 1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -771.109672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.109672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.109672 (E_RNA) where: Base-Base interactions energy: -542.075 where: short stacking energy: -220.986 Base-Backbone interact. energy: 1.361 local terms energy: -230.395401 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -65.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -749.920469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.920469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.920469 (E_RNA) where: Base-Base interactions energy: -527.797 where: short stacking energy: -212.302 Base-Backbone interact. energy: -0.024 local terms energy: -222.099821 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -58.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -705.813381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.813381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.813381 (E_RNA) where: Base-Base interactions energy: -465.801 where: short stacking energy: -212.150 Base-Backbone interact. energy: -2.170 local terms energy: -237.842576 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -62.365 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: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -653.342394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.342394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.342394 (E_RNA) where: Base-Base interactions energy: -425.946 where: short stacking energy: -194.158 Base-Backbone interact. energy: -0.169 local terms energy: -227.227375 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -47.982 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -61.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -630.185436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.185436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.185436 (E_RNA) where: Base-Base interactions energy: -415.747 where: short stacking energy: -202.741 Base-Backbone interact. energy: 0.116 local terms energy: -214.554683 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -55.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -550.534150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.534150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.534150 (E_RNA) where: Base-Base interactions energy: -345.618 where: short stacking energy: -167.034 Base-Backbone interact. energy: 0.005 local terms energy: -204.920441 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -44.564 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: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -403.326838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.326838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.326838 (E_RNA) where: Base-Base interactions energy: -237.123 where: short stacking energy: -106.905 Base-Backbone interact. energy: -1.759 local terms energy: -164.445217 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -18.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -226.905913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.905913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.905913 (E_RNA) where: Base-Base interactions energy: -84.845 where: short stacking energy: -63.821 Base-Backbone interact. energy: 0.032 local terms energy: -142.092993 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -8.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -218.268508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.268508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.268508 (E_RNA) where: Base-Base interactions energy: -98.002 where: short stacking energy: -58.993 Base-Backbone interact. energy: -1.305 local terms energy: -118.961415 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: 3.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -194.825209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.825209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.825209 (E_RNA) where: Base-Base interactions energy: -67.618 where: short stacking energy: -53.649 Base-Backbone interact. energy: -1.216 local terms energy: -125.991685 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: 6.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -780.563928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.563928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.563928 (E_RNA) where: Base-Base interactions energy: -528.600 where: short stacking energy: -224.944 Base-Backbone interact. energy: -1.999 local terms energy: -249.964439 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -69.657 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: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -740.492387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.492387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.492387 (E_RNA) where: Base-Base interactions energy: -515.305 where: short stacking energy: -217.512 Base-Backbone interact. energy: 0.120 local terms energy: -225.308074 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -58.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -691.885812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.885812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.885812 (E_RNA) where: Base-Base interactions energy: -454.051 where: short stacking energy: -209.397 Base-Backbone interact. energy: -0.984 local terms energy: -236.850777 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -61.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -655.650899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.650899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.650899 (E_RNA) where: Base-Base interactions energy: -432.809 where: short stacking energy: -190.469 Base-Backbone interact. energy: 0.231 local terms energy: -223.073129 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -64.450 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: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -561.766200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.766200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.766200 (E_RNA) where: Base-Base interactions energy: -367.053 where: short stacking energy: -160.806 Base-Backbone interact. energy: 0.140 local terms energy: -194.852727 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -46.429 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: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -596.335356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.335356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.335356 (E_RNA) where: Base-Base interactions energy: -396.777 where: short stacking energy: -171.679 Base-Backbone interact. energy: 0.310 local terms energy: -199.867988 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -472.292688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.292688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.292688 (E_RNA) where: Base-Base interactions energy: -299.161 where: short stacking energy: -140.106 Base-Backbone interact. energy: -0.719 local terms energy: -172.413493 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -23.465 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: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -231.971640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.971640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.971640 (E_RNA) where: Base-Base interactions energy: -95.983 where: short stacking energy: -69.389 Base-Backbone interact. energy: 2.601 local terms energy: -138.589545 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -1.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -211.139596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.139596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.139596 (E_RNA) where: Base-Base interactions energy: -64.956 where: short stacking energy: -59.434 Base-Backbone interact. energy: -0.671 local terms energy: -145.512940 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -186.017247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.017247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.017247 (E_RNA) where: Base-Base interactions energy: -61.696 where: short stacking energy: -43.540 Base-Backbone interact. energy: -0.944 local terms energy: -123.377458 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -0.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -790.930225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.930225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.930225 (E_RNA) where: Base-Base interactions energy: -547.810 where: short stacking energy: -237.036 Base-Backbone interact. energy: -0.997 local terms energy: -242.123548 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -68.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -725.553714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.553714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.553714 (E_RNA) where: Base-Base interactions energy: -489.378 where: short stacking energy: -213.815 Base-Backbone interact. energy: 1.201 local terms energy: -237.376856 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -33.788 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: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -697.199960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.199960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.199960 (E_RNA) where: Base-Base interactions energy: -452.188 where: short stacking energy: -207.334 Base-Backbone interact. energy: -1.294 local terms energy: -243.717789 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -71.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -660.153432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.153432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.153432 (E_RNA) where: Base-Base interactions energy: -423.558 where: short stacking energy: -201.751 Base-Backbone interact. energy: -0.459 local terms energy: -236.137044 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -67.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -587.015331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.015331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.015331 (E_RNA) where: Base-Base interactions energy: -385.905 where: short stacking energy: -169.264 Base-Backbone interact. energy: 0.113 local terms energy: -201.223481 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -576.245532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.245532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.245532 (E_RNA) where: Base-Base interactions energy: -368.431 where: short stacking energy: -173.306 Base-Backbone interact. energy: 0.466 local terms energy: -208.280429 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -30.648 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: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -422.595798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.595798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.595798 (E_RNA) where: Base-Base interactions energy: -259.591 where: short stacking energy: -129.452 Base-Backbone interact. energy: -1.683 local terms energy: -161.321479 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -218.472231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.472231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.472231 (E_RNA) where: Base-Base interactions energy: -80.597 where: short stacking energy: -61.968 Base-Backbone interact. energy: -0.827 local terms energy: -137.048780 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -9.068 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: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -222.614855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.614855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.614855 (E_RNA) where: Base-Base interactions energy: -99.991 where: short stacking energy: -57.590 Base-Backbone interact. energy: 2.447 local terms energy: -125.070894 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -27.142 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: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -204.038816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.038816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.038816 (E_RNA) where: Base-Base interactions energy: -81.726 where: short stacking energy: -81.726 Base-Backbone interact. energy: -0.387 local terms energy: -121.925739 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -4.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -780.271861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.271861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.271861 (E_RNA) where: Base-Base interactions energy: -540.881 where: short stacking energy: -227.347 Base-Backbone interact. energy: -2.441 local terms energy: -236.949437 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -68.515 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: 396 Temperature: 0.950000 Total energy: -749.277198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.277198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.277198 (E_RNA) where: Base-Base interactions energy: -522.904 where: short stacking energy: -212.334 Base-Backbone interact. energy: 1.000 local terms energy: -227.373478 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -58.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -703.508651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.508651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.508651 (E_RNA) where: Base-Base interactions energy: -463.017 where: short stacking energy: -210.535 Base-Backbone interact. energy: -2.182 local terms energy: -238.309744 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -54.142 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -66.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -649.160189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.160189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.160189 (E_RNA) where: Base-Base interactions energy: -434.538 where: short stacking energy: -204.483 Base-Backbone interact. energy: -2.589 local terms energy: -212.032552 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -56.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -538.872879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.872879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.872879 (E_RNA) where: Base-Base interactions energy: -349.480 where: short stacking energy: -157.917 Base-Backbone interact. energy: -1.183 local terms energy: -188.209966 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -35.089 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: 396 Temperature: 1.150000 Total energy: -559.498729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.498729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.498729 (E_RNA) where: Base-Base interactions energy: -353.827 where: short stacking energy: -156.816 Base-Backbone interact. energy: 0.767 local terms energy: -206.439155 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -27.263 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: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -448.851116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.851116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.851116 (E_RNA) where: Base-Base interactions energy: -270.771 where: short stacking energy: -141.106 Base-Backbone interact. energy: -1.800 local terms energy: -176.279440 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -214.472860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.472860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.472860 (E_RNA) where: Base-Base interactions energy: -63.280 where: short stacking energy: -49.362 Base-Backbone interact. energy: 3.003 local terms energy: -154.195555 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -208.455501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.455501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.455501 (E_RNA) where: Base-Base interactions energy: -72.886 where: short stacking energy: -49.996 Base-Backbone interact. energy: 2.018 local terms energy: -137.588258 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -0.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -215.751103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.751103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.751103 (E_RNA) where: Base-Base interactions energy: -75.546 where: short stacking energy: -65.928 Base-Backbone interact. energy: 3.110 local terms energy: -143.315331 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: 0.535 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: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -782.612272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.612272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.612272 (E_RNA) where: Base-Base interactions energy: -540.499 where: short stacking energy: -227.976 Base-Backbone interact. energy: -1.268 local terms energy: -240.845615 where: bonds (distance) C4'-P energy: -49.913 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -71.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -746.576032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.576032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.576032 (E_RNA) where: Base-Base interactions energy: -495.794 where: short stacking energy: -221.814 Base-Backbone interact. energy: -0.720 local terms energy: -250.061835 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -73.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -731.056385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.056385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.056385 (E_RNA) where: Base-Base interactions energy: -490.256 where: short stacking energy: -208.260 Base-Backbone interact. energy: 0.023 local terms energy: -240.823425 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -63.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -660.592290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.592290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.592290 (E_RNA) where: Base-Base interactions energy: -432.281 where: short stacking energy: -215.553 Base-Backbone interact. energy: -0.381 local terms energy: -227.929892 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -66.032 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: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -588.237236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.237236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.237236 (E_RNA) where: Base-Base interactions energy: -380.763 where: short stacking energy: -159.401 Base-Backbone interact. energy: -1.495 local terms energy: -205.979094 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -40.772 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: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -525.062751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.062751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.062751 (E_RNA) where: Base-Base interactions energy: -333.822 where: short stacking energy: -152.905 Base-Backbone interact. energy: -0.564 local terms energy: -190.677269 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -442.331183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.331183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.331183 (E_RNA) where: Base-Base interactions energy: -268.877 where: short stacking energy: -130.805 Base-Backbone interact. energy: -1.432 local terms energy: -172.022648 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -27.210 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: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -264.610049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.610049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.610049 (E_RNA) where: Base-Base interactions energy: -125.691 where: short stacking energy: -83.524 Base-Backbone interact. energy: -0.641 local terms energy: -138.277977 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -5.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -218.676990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.676990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.676990 (E_RNA) where: Base-Base interactions energy: -91.212 where: short stacking energy: -66.259 Base-Backbone interact. energy: -0.093 local terms energy: -127.371706 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: 3.839 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: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -198.287771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.287771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.287771 (E_RNA) where: Base-Base interactions energy: -77.286 where: short stacking energy: -67.314 Base-Backbone interact. energy: 0.301 local terms energy: -121.303073 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -0.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -779.911181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.911181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.911181 (E_RNA) where: Base-Base interactions energy: -536.866 where: short stacking energy: -225.993 Base-Backbone interact. energy: -0.937 local terms energy: -242.108325 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -70.408 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: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -733.105947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.105947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.105947 (E_RNA) where: Base-Base interactions energy: -494.770 where: short stacking energy: -231.182 Base-Backbone interact. energy: -1.479 local terms energy: -236.857061 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -69.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -729.460303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.460303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.460303 (E_RNA) where: Base-Base interactions energy: -495.343 where: short stacking energy: -206.607 Base-Backbone interact. energy: -1.742 local terms energy: -232.375716 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -62.015 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: 398 Temperature: 1.050000 Total energy: -650.929776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.929776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.929776 (E_RNA) where: Base-Base interactions energy: -428.177 where: short stacking energy: -201.691 Base-Backbone interact. energy: -0.360 local terms energy: -222.392993 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -28.379 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: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -599.988802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.988802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.988802 (E_RNA) where: Base-Base interactions energy: -382.811 where: short stacking energy: -176.059 Base-Backbone interact. energy: -0.299 local terms energy: -216.879684 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -34.325 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: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -495.658645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.658645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.658645 (E_RNA) where: Base-Base interactions energy: -310.107 where: short stacking energy: -119.937 Base-Backbone interact. energy: -0.034 local terms energy: -185.518009 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -30.716 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: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -413.352008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.352008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.352008 (E_RNA) where: Base-Base interactions energy: -252.709 where: short stacking energy: -111.540 Base-Backbone interact. energy: -1.075 local terms energy: -159.567581 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -263.189885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.189885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.189885 (E_RNA) where: Base-Base interactions energy: -129.385 where: short stacking energy: -78.301 Base-Backbone interact. energy: -0.244 local terms energy: -133.560354 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -5.604 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: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -196.186863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.186863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.186863 (E_RNA) where: Base-Base interactions energy: -77.363 where: short stacking energy: -71.895 Base-Backbone interact. energy: 0.496 local terms energy: -119.319544 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: 0.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -177.341190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.341190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.341190 (E_RNA) where: Base-Base interactions energy: -40.701 where: short stacking energy: -30.844 Base-Backbone interact. energy: -1.491 local terms energy: -135.149116 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: 8.631 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: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -775.610547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.610547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.610547 (E_RNA) where: Base-Base interactions energy: -547.244 where: short stacking energy: -224.667 Base-Backbone interact. energy: 0.760 local terms energy: -229.127062 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -66.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -742.748521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.748521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.748521 (E_RNA) where: Base-Base interactions energy: -498.585 where: short stacking energy: -221.940 Base-Backbone interact. energy: -1.014 local terms energy: -243.148892 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -63.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -723.131860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.131860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.131860 (E_RNA) where: Base-Base interactions energy: -480.908 where: short stacking energy: -231.908 Base-Backbone interact. energy: -0.719 local terms energy: -241.505404 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -69.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -660.442290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.442290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.442290 (E_RNA) where: Base-Base interactions energy: -435.406 where: short stacking energy: -212.491 Base-Backbone interact. energy: -0.471 local terms energy: -224.565632 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -67.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -632.283626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.283626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.283626 (E_RNA) where: Base-Base interactions energy: -419.654 where: short stacking energy: -193.432 Base-Backbone interact. energy: 0.166 local terms energy: -212.795078 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -48.104 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -57.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -497.155375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.155375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.155375 (E_RNA) where: Base-Base interactions energy: -305.895 where: short stacking energy: -134.318 Base-Backbone interact. energy: -1.307 local terms energy: -189.952779 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -471.437550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.437550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.437550 (E_RNA) where: Base-Base interactions energy: -301.883 where: short stacking energy: -131.039 Base-Backbone interact. energy: 0.043 local terms energy: -169.598332 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -278.213960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.213960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.213960 (E_RNA) where: Base-Base interactions energy: -134.950 where: short stacking energy: -92.782 Base-Backbone interact. energy: 2.051 local terms energy: -145.314857 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -13.191 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: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -228.503388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.503388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.503388 (E_RNA) where: Base-Base interactions energy: -100.181 where: short stacking energy: -52.905 Base-Backbone interact. energy: -4.842 local terms energy: -123.479928 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: 3.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -185.607072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.607072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.607072 (E_RNA) where: Base-Base interactions energy: -69.029 where: short stacking energy: -58.706 Base-Backbone interact. energy: 4.935 local terms energy: -121.513897 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: 0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -774.775586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.775586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.775586 (E_RNA) where: Base-Base interactions energy: -541.705 where: short stacking energy: -233.972 Base-Backbone interact. energy: -1.032 local terms energy: -232.038880 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -71.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -754.944006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.944006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.944006 (E_RNA) where: Base-Base interactions energy: -514.704 where: short stacking energy: -214.696 Base-Backbone interact. energy: 1.461 local terms energy: -241.700961 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -44.333 tors. eta vs tors. theta energy: -65.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -720.695167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.695167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.695167 (E_RNA) where: Base-Base interactions energy: -479.947 where: short stacking energy: -227.064 Base-Backbone interact. energy: -0.978 local terms energy: -239.769407 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -67.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -663.867084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.867084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.867084 (E_RNA) where: Base-Base interactions energy: -433.587 where: short stacking energy: -206.938 Base-Backbone interact. energy: -0.471 local terms energy: -229.808678 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -67.524 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: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -603.899770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.899770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.899770 (E_RNA) where: Base-Base interactions energy: -394.155 where: short stacking energy: -155.294 Base-Backbone interact. energy: 0.168 local terms energy: -209.912844 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -46.342 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: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -541.838179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.838179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.838179 (E_RNA) where: Base-Base interactions energy: -357.700 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.617 local terms energy: -183.520761 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -39.462 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: 400 Temperature: 1.200000 Total energy: -459.319259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.319259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.319259 (E_RNA) where: Base-Base interactions energy: -290.294 where: short stacking energy: -141.599 Base-Backbone interact. energy: -2.012 local terms energy: -167.013660 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -250.619779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.619779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.619779 (E_RNA) where: Base-Base interactions energy: -123.577 where: short stacking energy: -90.641 Base-Backbone interact. energy: 0.809 local terms energy: -127.851178 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: 5.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -226.034783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.034783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.034783 (E_RNA) where: Base-Base interactions energy: -79.438 where: short stacking energy: -71.526 Base-Backbone interact. energy: 1.070 local terms energy: -147.666875 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -1.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -199.135669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.135669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.135669 (E_RNA) where: Base-Base interactions energy: -54.902 where: short stacking energy: -40.272 Base-Backbone interact. energy: 0.733 local terms energy: -144.967426 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -0.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -782.058384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.058384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.058384 (E_RNA) where: Base-Base interactions energy: -532.380 where: short stacking energy: -233.231 Base-Backbone interact. energy: -0.261 local terms energy: -249.418171 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -72.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -743.962302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.962302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.962302 (E_RNA) where: Base-Base interactions energy: -498.427 where: short stacking energy: -219.874 Base-Backbone interact. energy: -0.889 local terms energy: -244.646473 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -37.260 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: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -726.636354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.636354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.636354 (E_RNA) where: Base-Base interactions energy: -484.889 where: short stacking energy: -219.539 Base-Backbone interact. energy: -0.405 local terms energy: -241.342770 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -67.465 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: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -615.668355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.668355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.668355 (E_RNA) where: Base-Base interactions energy: -416.325 where: short stacking energy: -156.627 Base-Backbone interact. energy: -1.437 local terms energy: -197.906353 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -655.482818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.482818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.482818 (E_RNA) where: Base-Base interactions energy: -435.629 where: short stacking energy: -202.457 Base-Backbone interact. energy: -0.524 local terms energy: -219.330111 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -62.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -580.651094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.651094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.651094 (E_RNA) where: Base-Base interactions energy: -370.323 where: short stacking energy: -175.553 Base-Backbone interact. energy: -1.457 local terms energy: -208.871113 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -510.347066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.347066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.347066 (E_RNA) where: Base-Base interactions energy: -315.763 where: short stacking energy: -150.014 Base-Backbone interact. energy: -0.997 local terms energy: -193.586336 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -39.441 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: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -222.328274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.328274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.328274 (E_RNA) where: Base-Base interactions energy: -102.110 where: short stacking energy: -69.025 Base-Backbone interact. energy: 5.462 local terms energy: -125.680645 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: 3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -204.596726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.596726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.596726 (E_RNA) where: Base-Base interactions energy: -69.595 where: short stacking energy: -52.577 Base-Backbone interact. energy: -0.768 local terms energy: -134.233492 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: 1.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -203.225906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.225906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.225906 (E_RNA) where: Base-Base interactions energy: -73.889 where: short stacking energy: -60.322 Base-Backbone interact. energy: -1.016 local terms energy: -128.321201 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -6.280 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: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -783.419787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.419787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.419787 (E_RNA) where: Base-Base interactions energy: -546.505 where: short stacking energy: -240.945 Base-Backbone interact. energy: -0.670 local terms energy: -236.244519 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -74.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -742.319384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.319384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.319384 (E_RNA) where: Base-Base interactions energy: -518.068 where: short stacking energy: -224.599 Base-Backbone interact. energy: 4.376 local terms energy: -228.627841 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -53.869 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -61.111 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: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -707.575955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.575955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.575955 (E_RNA) where: Base-Base interactions energy: -474.096 where: short stacking energy: -225.098 Base-Backbone interact. energy: -1.109 local terms energy: -232.370833 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -63.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -604.876368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.876368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.876368 (E_RNA) where: Base-Base interactions energy: -398.738 where: short stacking energy: -173.893 Base-Backbone interact. energy: 0.103 local terms energy: -206.241171 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -48.378 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: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -662.625169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.625169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.625169 (E_RNA) where: Base-Base interactions energy: -432.625 where: short stacking energy: -190.044 Base-Backbone interact. energy: -0.268 local terms energy: -229.732715 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -30.482 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: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -581.417722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.417722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.417722 (E_RNA) where: Base-Base interactions energy: -378.586 where: short stacking energy: -169.891 Base-Backbone interact. energy: -0.927 local terms energy: -201.904267 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -513.142833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.142833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.142833 (E_RNA) where: Base-Base interactions energy: -319.200 where: short stacking energy: -136.325 Base-Backbone interact. energy: -0.389 local terms energy: -193.554492 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -229.212272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.212272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.212272 (E_RNA) where: Base-Base interactions energy: -66.359 where: short stacking energy: -65.332 Base-Backbone interact. energy: -0.757 local terms energy: -162.096540 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -21.209 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: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -209.730595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.730595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.730595 (E_RNA) where: Base-Base interactions energy: -74.142 where: short stacking energy: -67.253 Base-Backbone interact. energy: -0.225 local terms energy: -135.363132 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -4.844 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: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -184.081318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.081318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.081318 (E_RNA) where: Base-Base interactions energy: -67.109 where: short stacking energy: -63.291 Base-Backbone interact. energy: -1.735 local terms energy: -115.237308 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: 4.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -762.966357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.966357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.966357 (E_RNA) where: Base-Base interactions energy: -524.197 where: short stacking energy: -218.984 Base-Backbone interact. energy: -1.542 local terms energy: -237.227040 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -63.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -756.257595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.257595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.257595 (E_RNA) where: Base-Base interactions energy: -514.017 where: short stacking energy: -214.892 Base-Backbone interact. energy: -0.656 local terms energy: -241.584722 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -35.200 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: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -701.972983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.972983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.972983 (E_RNA) where: Base-Base interactions energy: -466.724 where: short stacking energy: -206.864 Base-Backbone interact. energy: -0.504 local terms energy: -234.744808 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -65.895 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: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -673.378716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.378716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.378716 (E_RNA) where: Base-Base interactions energy: -450.126 where: short stacking energy: -209.141 Base-Backbone interact. energy: -3.062 local terms energy: -220.190807 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -49.087 flat angles P-C4'-P energy: -36.977 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: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -585.221237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.221237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.221237 (E_RNA) where: Base-Base interactions energy: -394.401 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.950 local terms energy: -189.870584 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -42.270 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: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -549.566626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.566626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.566626 (E_RNA) where: Base-Base interactions energy: -373.215 where: short stacking energy: -177.610 Base-Backbone interact. energy: 1.497 local terms energy: -177.848892 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -45.319 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: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -506.183359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.183359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.183359 (E_RNA) where: Base-Base interactions energy: -320.981 where: short stacking energy: -132.548 Base-Backbone interact. energy: 0.042 local terms energy: -185.244024 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -37.204 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: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -228.795678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.795678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.795678 (E_RNA) where: Base-Base interactions energy: -83.533 where: short stacking energy: -75.932 Base-Backbone interact. energy: -0.417 local terms energy: -144.846360 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: 0.329 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: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -204.520149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.520149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.520149 (E_RNA) where: Base-Base interactions energy: -65.144 where: short stacking energy: -59.604 Base-Backbone interact. energy: 4.421 local terms energy: -143.797621 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -0.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -216.136764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.136764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.136764 (E_RNA) where: Base-Base interactions energy: -88.685 where: short stacking energy: -81.307 Base-Backbone interact. energy: 4.495 local terms energy: -131.947170 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -6.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -771.145490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.145490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.145490 (E_RNA) where: Base-Base interactions energy: -527.700 where: short stacking energy: -221.184 Base-Backbone interact. energy: 1.322 local terms energy: -244.767925 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -49.752 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -71.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -744.599874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.599874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.599874 (E_RNA) where: Base-Base interactions energy: -511.876 where: short stacking energy: -220.186 Base-Backbone interact. energy: 1.237 local terms energy: -233.961612 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -62.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -672.825057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.825057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.825057 (E_RNA) where: Base-Base interactions energy: -430.552 where: short stacking energy: -223.402 Base-Backbone interact. energy: -1.504 local terms energy: -240.768948 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -54.574 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -64.687 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: 404 Temperature: 1.050000 Total energy: -706.490450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.490450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.490450 (E_RNA) where: Base-Base interactions energy: -471.251 where: short stacking energy: -230.050 Base-Backbone interact. energy: -1.303 local terms energy: -233.936147 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -67.964 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: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -611.350708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.350708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.350708 (E_RNA) where: Base-Base interactions energy: -408.190 where: short stacking energy: -186.671 Base-Backbone interact. energy: 0.197 local terms energy: -203.357876 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -565.617850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.617850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.617850 (E_RNA) where: Base-Base interactions energy: -364.387 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.746 local terms energy: -200.484920 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -44.629 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: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -523.048427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.048427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.048427 (E_RNA) where: Base-Base interactions energy: -322.371 where: short stacking energy: -146.235 Base-Backbone interact. energy: -3.175 local terms energy: -197.502988 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -44.033 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: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -226.178959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.178959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.178959 (E_RNA) where: Base-Base interactions energy: -90.911 where: short stacking energy: -85.175 Base-Backbone interact. energy: 0.422 local terms energy: -135.689522 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -10.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -209.531341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.531341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.531341 (E_RNA) where: Base-Base interactions energy: -82.839 where: short stacking energy: -55.643 Base-Backbone interact. energy: 2.100 local terms energy: -128.793039 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: 8.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -209.714114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.714114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.714114 (E_RNA) where: Base-Base interactions energy: -66.325 where: short stacking energy: -60.879 Base-Backbone interact. energy: -0.015 local terms energy: -143.374780 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: 0.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -786.334675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.334675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.334675 (E_RNA) where: Base-Base interactions energy: -530.630 where: short stacking energy: -224.155 Base-Backbone interact. energy: -1.823 local terms energy: -253.881993 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -43.092 tors. eta vs tors. theta energy: -68.515 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: 405 Temperature: 0.950000 Total energy: -746.890089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.890089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.890089 (E_RNA) where: Base-Base interactions energy: -504.481 where: short stacking energy: -209.725 Base-Backbone interact. energy: -0.806 local terms energy: -241.603838 where: bonds (distance) C4'-P energy: -50.227 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -58.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -660.765321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.765321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.765321 (E_RNA) where: Base-Base interactions energy: -430.248 where: short stacking energy: -204.023 Base-Backbone interact. energy: -0.811 local terms energy: -229.706536 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -61.718 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: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -680.276396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.276396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.276396 (E_RNA) where: Base-Base interactions energy: -443.637 where: short stacking energy: -203.320 Base-Backbone interact. energy: -0.772 local terms energy: -235.867277 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -50.680 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -61.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -617.275932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.275932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.275932 (E_RNA) where: Base-Base interactions energy: -406.125 where: short stacking energy: -180.742 Base-Backbone interact. energy: 2.267 local terms energy: -213.418072 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -58.940 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: 405 Temperature: 1.150000 Total energy: -522.346615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.346615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.346615 (E_RNA) where: Base-Base interactions energy: -340.385 where: short stacking energy: -174.945 Base-Backbone interact. energy: -1.052 local terms energy: -180.909453 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -534.293016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.293016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.293016 (E_RNA) where: Base-Base interactions energy: -356.321 where: short stacking energy: -155.043 Base-Backbone interact. energy: -1.124 local terms energy: -176.848349 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -47.642 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: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -229.170822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.170822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.170822 (E_RNA) where: Base-Base interactions energy: -81.920 where: short stacking energy: -73.860 Base-Backbone interact. energy: -1.207 local terms energy: -146.044344 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -3.133 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: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -215.492576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.492576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.492576 (E_RNA) where: Base-Base interactions energy: -79.639 where: short stacking energy: -71.773 Base-Backbone interact. energy: 0.583 local terms energy: -136.436556 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -0.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -188.354039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.354039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.354039 (E_RNA) where: Base-Base interactions energy: -65.503 where: short stacking energy: -57.176 Base-Backbone interact. energy: 0.413 local terms energy: -123.264102 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: 6.986 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: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -772.742505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.742505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.742505 (E_RNA) where: Base-Base interactions energy: -537.565 where: short stacking energy: -232.906 Base-Backbone interact. energy: -0.269 local terms energy: -234.908491 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -70.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -762.012955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.012955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.012955 (E_RNA) where: Base-Base interactions energy: -519.926 where: short stacking energy: -213.978 Base-Backbone interact. energy: -0.861 local terms energy: -241.225669 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -64.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -720.330162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.330162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.330162 (E_RNA) where: Base-Base interactions energy: -479.934 where: short stacking energy: -218.614 Base-Backbone interact. energy: 0.021 local terms energy: -240.417829 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -65.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -665.441856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.441856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.441856 (E_RNA) where: Base-Base interactions energy: -422.871 where: short stacking energy: -192.332 Base-Backbone interact. energy: -0.570 local terms energy: -242.001184 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -60.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -597.128540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.128540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.128540 (E_RNA) where: Base-Base interactions energy: -388.812 where: short stacking energy: -175.280 Base-Backbone interact. energy: -0.593 local terms energy: -207.722853 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -48.829 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: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -490.756440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.756440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.756440 (E_RNA) where: Base-Base interactions energy: -305.052 where: short stacking energy: -160.473 Base-Backbone interact. energy: -0.607 local terms energy: -185.097446 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -35.877 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: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -557.710982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.710982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.710982 (E_RNA) where: Base-Base interactions energy: -368.370 where: short stacking energy: -171.664 Base-Backbone interact. energy: 6.729 local terms energy: -196.069886 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -209.208012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.208012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.208012 (E_RNA) where: Base-Base interactions energy: -94.052 where: short stacking energy: -63.452 Base-Backbone interact. energy: 0.816 local terms energy: -115.972181 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: 8.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -200.190500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.190500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.190500 (E_RNA) where: Base-Base interactions energy: -69.605 where: short stacking energy: -70.449 Base-Backbone interact. energy: -1.304 local terms energy: -129.282333 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -195.206337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.206337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.206337 (E_RNA) where: Base-Base interactions energy: -77.807 where: short stacking energy: -66.741 Base-Backbone interact. energy: -2.281 local terms energy: -115.118561 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: 9.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -774.230338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.230338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.230338 (E_RNA) where: Base-Base interactions energy: -523.418 where: short stacking energy: -236.535 Base-Backbone interact. energy: -0.666 local terms energy: -250.146613 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -67.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -751.952692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.952692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.952692 (E_RNA) where: Base-Base interactions energy: -509.491 where: short stacking energy: -206.262 Base-Backbone interact. energy: -1.801 local terms energy: -240.661106 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -69.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -722.474297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.474297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.474297 (E_RNA) where: Base-Base interactions energy: -480.385 where: short stacking energy: -221.859 Base-Backbone interact. energy: -1.226 local terms energy: -240.863430 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -71.265 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: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -660.736995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.736995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.736995 (E_RNA) where: Base-Base interactions energy: -426.353 where: short stacking energy: -204.744 Base-Backbone interact. energy: -0.889 local terms energy: -233.494556 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -65.772 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: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -591.833079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.833079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.833079 (E_RNA) where: Base-Base interactions energy: -381.642 where: short stacking energy: -187.734 Base-Backbone interact. energy: -1.547 local terms energy: -208.644375 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -26.159 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: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -596.290594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.290594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.290594 (E_RNA) where: Base-Base interactions energy: -395.250 where: short stacking energy: -175.900 Base-Backbone interact. energy: 2.316 local terms energy: -203.356192 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -477.715059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.715059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.715059 (E_RNA) where: Base-Base interactions energy: -291.327 where: short stacking energy: -142.994 Base-Backbone interact. energy: -0.403 local terms energy: -185.985339 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -251.749915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.749915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.749915 (E_RNA) where: Base-Base interactions energy: -104.067 where: short stacking energy: -82.172 Base-Backbone interact. energy: -0.519 local terms energy: -147.163864 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -10.866 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: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -221.503657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.503657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.503657 (E_RNA) where: Base-Base interactions energy: -80.568 where: short stacking energy: -68.396 Base-Backbone interact. energy: 0.106 local terms energy: -141.041824 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -7.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -203.814712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.814712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.814712 (E_RNA) where: Base-Base interactions energy: -87.096 where: short stacking energy: -65.172 Base-Backbone interact. energy: -2.460 local terms energy: -114.259392 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: 0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -777.997458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.997458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.997458 (E_RNA) where: Base-Base interactions energy: -528.755 where: short stacking energy: -244.283 Base-Backbone interact. energy: -1.086 local terms energy: -248.156882 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -71.825 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: 408 Temperature: 0.950000 Total energy: -735.085508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.085508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.085508 (E_RNA) where: Base-Base interactions energy: -495.400 where: short stacking energy: -216.297 Base-Backbone interact. energy: -0.226 local terms energy: -239.459712 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -68.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -723.740032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.740032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.740032 (E_RNA) where: Base-Base interactions energy: -486.817 where: short stacking energy: -216.126 Base-Backbone interact. energy: -1.510 local terms energy: -235.412854 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -74.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -689.323136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.323136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.323136 (E_RNA) where: Base-Base interactions energy: -449.330 where: short stacking energy: -212.434 Base-Backbone interact. energy: -2.470 local terms energy: -237.523516 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -32.976 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: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -604.229267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.229267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.229267 (E_RNA) where: Base-Base interactions energy: -379.207 where: short stacking energy: -156.997 Base-Backbone interact. energy: -1.446 local terms energy: -223.576080 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -55.478 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -52.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -578.307951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.307951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.307951 (E_RNA) where: Base-Base interactions energy: -374.992 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.844 local terms energy: -202.471682 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -465.604689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.604689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.604689 (E_RNA) where: Base-Base interactions energy: -287.270 where: short stacking energy: -142.262 Base-Backbone interact. energy: -1.053 local terms energy: -177.281253 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -250.940183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.940183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.940183 (E_RNA) where: Base-Base interactions energy: -136.915 where: short stacking energy: -94.263 Base-Backbone interact. energy: -1.214 local terms energy: -112.811351 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -1.296 tors. eta vs tors. theta energy: -13.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -211.431712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.431712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.431712 (E_RNA) where: Base-Base interactions energy: -88.022 where: short stacking energy: -70.387 Base-Backbone interact. energy: -2.251 local terms energy: -121.159039 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: 2.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -184.448646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.448646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.448646 (E_RNA) where: Base-Base interactions energy: -57.923 where: short stacking energy: -48.911 Base-Backbone interact. energy: -1.391 local terms energy: -125.134240 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: 6.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -791.185485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.185485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.185485 (E_RNA) where: Base-Base interactions energy: -543.896 where: short stacking energy: -223.309 Base-Backbone interact. energy: -1.701 local terms energy: -245.588478 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -70.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -754.198867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.198867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.198867 (E_RNA) where: Base-Base interactions energy: -523.384 where: short stacking energy: -222.720 Base-Backbone interact. energy: -1.393 local terms energy: -229.421344 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -68.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -709.287050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.287050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.287050 (E_RNA) where: Base-Base interactions energy: -478.858 where: short stacking energy: -224.308 Base-Backbone interact. energy: -2.269 local terms energy: -228.160612 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -71.225 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: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -673.596625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.596625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.596625 (E_RNA) where: Base-Base interactions energy: -454.345 where: short stacking energy: -210.069 Base-Backbone interact. energy: -1.960 local terms energy: -217.291255 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -64.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -596.520505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.520505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.520505 (E_RNA) where: Base-Base interactions energy: -395.961 where: short stacking energy: -176.149 Base-Backbone interact. energy: -1.949 local terms energy: -198.611282 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -53.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -537.887040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.887040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.887040 (E_RNA) where: Base-Base interactions energy: -330.143 where: short stacking energy: -179.239 Base-Backbone interact. energy: -0.330 local terms energy: -207.414135 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -52.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -520.908099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.908099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.908099 (E_RNA) where: Base-Base interactions energy: -331.908 where: short stacking energy: -163.109 Base-Backbone interact. energy: -1.183 local terms energy: -187.816635 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -42.019 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: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -232.173792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.173792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.173792 (E_RNA) where: Base-Base interactions energy: -93.681 where: short stacking energy: -62.693 Base-Backbone interact. energy: -0.275 local terms energy: -138.217751 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -2.536 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: 409 Temperature: 1.300000 Total energy: -208.081818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.081818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.081818 (E_RNA) where: Base-Base interactions energy: -99.947 where: short stacking energy: -59.990 Base-Backbone interact. energy: -0.681 local terms energy: -107.453361 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: 2.982 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: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -201.725424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.725424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.725424 (E_RNA) where: Base-Base interactions energy: -69.538 where: short stacking energy: -61.722 Base-Backbone interact. energy: 2.027 local terms energy: -134.213843 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -770.532847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.532847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.532847 (E_RNA) where: Base-Base interactions energy: -537.056 where: short stacking energy: -221.390 Base-Backbone interact. energy: -0.405 local terms energy: -233.071546 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -69.110 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: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -764.271092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.271092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.271092 (E_RNA) where: Base-Base interactions energy: -532.260 where: short stacking energy: -230.426 Base-Backbone interact. energy: -1.404 local terms energy: -230.607196 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -29.595 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: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -675.091118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.091118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.091118 (E_RNA) where: Base-Base interactions energy: -447.362 where: short stacking energy: -209.709 Base-Backbone interact. energy: 4.426 local terms energy: -232.155978 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -65.470 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: 410 Temperature: 1.050000 Total energy: -687.279446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.279446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.279446 (E_RNA) where: Base-Base interactions energy: -455.060 where: short stacking energy: -215.812 Base-Backbone interact. energy: -1.301 local terms energy: -230.918727 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -70.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -610.066633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.066633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.066633 (E_RNA) where: Base-Base interactions energy: -410.680 where: short stacking energy: -180.126 Base-Backbone interact. energy: -2.801 local terms energy: -196.585426 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -548.998843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.998843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.998843 (E_RNA) where: Base-Base interactions energy: -343.382 where: short stacking energy: -159.442 Base-Backbone interact. energy: 1.913 local terms energy: -207.529001 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -530.652690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.652690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.652690 (E_RNA) where: Base-Base interactions energy: -334.239 where: short stacking energy: -166.011 Base-Backbone interact. energy: -1.011 local terms energy: -195.402821 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -227.852435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.852435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.852435 (E_RNA) where: Base-Base interactions energy: -101.092 where: short stacking energy: -73.793 Base-Backbone interact. energy: -0.482 local terms energy: -126.278046 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -194.158056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.158056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.158056 (E_RNA) where: Base-Base interactions energy: -75.322 where: short stacking energy: -54.063 Base-Backbone interact. energy: 0.815 local terms energy: -119.651396 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: 5.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -188.727871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.727871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.727871 (E_RNA) where: Base-Base interactions energy: -62.148 where: short stacking energy: -54.761 Base-Backbone interact. energy: 0.457 local terms energy: -127.037059 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -781.547967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.547967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.547967 (E_RNA) where: Base-Base interactions energy: -537.754 where: short stacking energy: -210.077 Base-Backbone interact. energy: -1.800 local terms energy: -241.993460 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -68.633 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: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -740.558000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.558000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.558000 (E_RNA) where: Base-Base interactions energy: -508.852 where: short stacking energy: -217.904 Base-Backbone interact. energy: 0.335 local terms energy: -232.040592 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -61.248 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: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -714.995055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.995055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.995055 (E_RNA) where: Base-Base interactions energy: -471.261 where: short stacking energy: -209.268 Base-Backbone interact. energy: -1.679 local terms energy: -242.055032 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -69.504 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: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -697.046215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.046215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.046215 (E_RNA) where: Base-Base interactions energy: -459.551 where: short stacking energy: -220.210 Base-Backbone interact. energy: -1.112 local terms energy: -236.383251 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -74.095 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: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -574.811455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.811455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.811455 (E_RNA) where: Base-Base interactions energy: -392.724 where: short stacking energy: -169.411 Base-Backbone interact. energy: -0.418 local terms energy: -181.669376 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -40.523 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: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -572.746798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.746798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.746798 (E_RNA) where: Base-Base interactions energy: -372.645 where: short stacking energy: -188.098 Base-Backbone interact. energy: 0.871 local terms energy: -200.973008 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -566.579251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.579251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.579251 (E_RNA) where: Base-Base interactions energy: -364.065 where: short stacking energy: -181.706 Base-Backbone interact. energy: -0.949 local terms energy: -201.565318 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -279.362960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.362960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.362960 (E_RNA) where: Base-Base interactions energy: -148.724 where: short stacking energy: -76.989 Base-Backbone interact. energy: 3.024 local terms energy: -133.662530 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -4.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -213.294902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.294902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.294902 (E_RNA) where: Base-Base interactions energy: -78.854 where: short stacking energy: -71.689 Base-Backbone interact. energy: -2.689 local terms energy: -131.752339 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: 0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -188.052019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.052019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.052019 (E_RNA) where: Base-Base interactions energy: -60.000 where: short stacking energy: -51.632 Base-Backbone interact. energy: -0.484 local terms energy: -127.568320 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: 2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -781.609499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.609499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.609499 (E_RNA) where: Base-Base interactions energy: -545.568 where: short stacking energy: -234.153 Base-Backbone interact. energy: -0.972 local terms energy: -235.069525 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -69.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -751.753214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.753214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.753214 (E_RNA) where: Base-Base interactions energy: -520.775 where: short stacking energy: -210.904 Base-Backbone interact. energy: -1.503 local terms energy: -229.475477 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -60.829 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: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -703.415519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.415519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.415519 (E_RNA) where: Base-Base interactions energy: -460.955 where: short stacking energy: -202.394 Base-Backbone interact. energy: -2.030 local terms energy: -240.430429 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -68.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -699.359707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.359707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.359707 (E_RNA) where: Base-Base interactions energy: -455.804 where: short stacking energy: -207.947 Base-Backbone interact. energy: 1.225 local terms energy: -244.781258 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -73.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -586.591879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.591879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.591879 (E_RNA) where: Base-Base interactions energy: -382.020 where: short stacking energy: -172.149 Base-Backbone interact. energy: -1.251 local terms energy: -203.320557 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -49.094 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: 412 Temperature: 1.150000 Total energy: -542.911728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.911728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.911728 (E_RNA) where: Base-Base interactions energy: -354.341 where: short stacking energy: -151.974 Base-Backbone interact. energy: 0.471 local terms energy: -189.042098 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -36.819 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: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -572.726038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.726038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.726038 (E_RNA) where: Base-Base interactions energy: -358.783 where: short stacking energy: -174.581 Base-Backbone interact. energy: -1.955 local terms energy: -211.987854 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -240.980240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.980240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.980240 (E_RNA) where: Base-Base interactions energy: -101.100 where: short stacking energy: -62.170 Base-Backbone interact. energy: 3.727 local terms energy: -143.607104 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -3.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -258.159238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.159238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.159238 (E_RNA) where: Base-Base interactions energy: -126.512 where: short stacking energy: -76.953 Base-Backbone interact. energy: -0.824 local terms energy: -130.823559 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: 0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -191.319600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.319600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.319600 (E_RNA) where: Base-Base interactions energy: -61.017 where: short stacking energy: -59.954 Base-Backbone interact. energy: 1.381 local terms energy: -131.683283 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -4.470 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: 413 Temperature: 0.900000 Total energy: -779.093899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.093899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.093899 (E_RNA) where: Base-Base interactions energy: -533.834 where: short stacking energy: -227.801 Base-Backbone interact. energy: -2.185 local terms energy: -243.074451 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -73.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -743.163706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.163706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.163706 (E_RNA) where: Base-Base interactions energy: -506.493 where: short stacking energy: -210.004 Base-Backbone interact. energy: -0.086 local terms energy: -236.584398 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -57.533 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: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -689.339819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.339819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.339819 (E_RNA) where: Base-Base interactions energy: -452.698 where: short stacking energy: -207.215 Base-Backbone interact. energy: -0.120 local terms energy: -236.522346 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -67.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -684.332287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.332287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.332287 (E_RNA) where: Base-Base interactions energy: -461.169 where: short stacking energy: -223.860 Base-Backbone interact. energy: -0.050 local terms energy: -223.113127 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -68.265 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: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -587.290243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.290243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.290243 (E_RNA) where: Base-Base interactions energy: -382.690 where: short stacking energy: -195.186 Base-Backbone interact. energy: -0.682 local terms energy: -203.918119 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -56.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -607.000463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.000463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.000463 (E_RNA) where: Base-Base interactions energy: -384.790 where: short stacking energy: -175.991 Base-Backbone interact. energy: -1.040 local terms energy: -221.170136 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -539.128404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.128404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.128404 (E_RNA) where: Base-Base interactions energy: -354.426 where: short stacking energy: -150.099 Base-Backbone interact. energy: -0.391 local terms energy: -184.311617 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -272.036536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.036536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.036536 (E_RNA) where: Base-Base interactions energy: -116.078 where: short stacking energy: -72.240 Base-Backbone interact. energy: -0.174 local terms energy: -155.784054 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -3.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -205.341605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.341605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.341605 (E_RNA) where: Base-Base interactions energy: -84.311 where: short stacking energy: -46.990 Base-Backbone interact. energy: 2.503 local terms energy: -123.533532 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: 7.559 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: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -223.125544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.125544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.125544 (E_RNA) where: Base-Base interactions energy: -93.167 where: short stacking energy: -71.887 Base-Backbone interact. energy: -0.459 local terms energy: -129.499701 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -5.021 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: 414 Temperature: 0.900000 Total energy: -764.584508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.584508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.584508 (E_RNA) where: Base-Base interactions energy: -527.953 where: short stacking energy: -225.061 Base-Backbone interact. energy: -1.364 local terms energy: -235.267647 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -27.506 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: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -731.320597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.320597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.320597 (E_RNA) where: Base-Base interactions energy: -506.022 where: short stacking energy: -217.035 Base-Backbone interact. energy: -1.003 local terms energy: -224.295191 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -60.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -692.097103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.097103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.097103 (E_RNA) where: Base-Base interactions energy: -454.005 where: short stacking energy: -203.175 Base-Backbone interact. energy: -2.170 local terms energy: -235.921320 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -67.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -680.371156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.371156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.371156 (E_RNA) where: Base-Base interactions energy: -444.752 where: short stacking energy: -211.189 Base-Backbone interact. energy: -0.017 local terms energy: -235.601820 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -64.202 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: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -586.741040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.741040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.741040 (E_RNA) where: Base-Base interactions energy: -373.752 where: short stacking energy: -173.724 Base-Backbone interact. energy: -0.878 local terms energy: -212.111032 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -31.064 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: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -537.645124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.645124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.645124 (E_RNA) where: Base-Base interactions energy: -329.518 where: short stacking energy: -175.855 Base-Backbone interact. energy: -0.936 local terms energy: -207.191193 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -552.700290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.700290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.700290 (E_RNA) where: Base-Base interactions energy: -353.793 where: short stacking energy: -163.617 Base-Backbone interact. energy: -1.174 local terms energy: -197.733133 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -229.462316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.462316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.462316 (E_RNA) where: Base-Base interactions energy: -95.323 where: short stacking energy: -66.558 Base-Backbone interact. energy: -1.136 local terms energy: -133.003569 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -0.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -224.375765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.375765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.375765 (E_RNA) where: Base-Base interactions energy: -77.445 where: short stacking energy: -71.198 Base-Backbone interact. energy: 1.187 local terms energy: -148.117913 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -5.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -202.428085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.428085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.428085 (E_RNA) where: Base-Base interactions energy: -80.222 where: short stacking energy: -65.688 Base-Backbone interact. energy: -1.372 local terms energy: -120.834709 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: 13.296 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: 415 Temperature: 0.900000 Total energy: -777.281648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.281648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.281648 (E_RNA) where: Base-Base interactions energy: -528.959 where: short stacking energy: -236.843 Base-Backbone interact. energy: -3.154 local terms energy: -245.168441 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -72.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -748.486492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.486492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.486492 (E_RNA) where: Base-Base interactions energy: -511.089 where: short stacking energy: -219.573 Base-Backbone interact. energy: -0.189 local terms energy: -237.208745 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -40.895 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: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -685.465270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.465270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.465270 (E_RNA) where: Base-Base interactions energy: -440.126 where: short stacking energy: -201.204 Base-Backbone interact. energy: -0.954 local terms energy: -244.384975 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -61.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -692.540791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.540791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.540791 (E_RNA) where: Base-Base interactions energy: -460.612 where: short stacking energy: -218.821 Base-Backbone interact. energy: -0.482 local terms energy: -231.446552 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -69.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -614.739534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.739534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.739534 (E_RNA) where: Base-Base interactions energy: -383.992 where: short stacking energy: -178.962 Base-Backbone interact. energy: -0.527 local terms energy: -230.220038 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -54.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -573.999804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.999804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.999804 (E_RNA) where: Base-Base interactions energy: -371.773 where: short stacking energy: -173.416 Base-Backbone interact. energy: -0.946 local terms energy: -201.281171 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -54.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -536.258390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.258390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.258390 (E_RNA) where: Base-Base interactions energy: -348.712 where: short stacking energy: -158.221 Base-Backbone interact. energy: -0.061 local terms energy: -187.485950 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -47.934 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: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -225.175179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.175179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.175179 (E_RNA) where: Base-Base interactions energy: -78.999 where: short stacking energy: -73.947 Base-Backbone interact. energy: -0.028 local terms energy: -146.148495 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -10.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -209.530359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.530359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.530359 (E_RNA) where: Base-Base interactions energy: -84.671 where: short stacking energy: -62.308 Base-Backbone interact. energy: -0.152 local terms energy: -124.706844 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: 5.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -206.939436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.939436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.939436 (E_RNA) where: Base-Base interactions energy: -80.150 where: short stacking energy: -59.353 Base-Backbone interact. energy: 0.149 local terms energy: -126.938196 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -1.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -789.484995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.484995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.484995 (E_RNA) where: Base-Base interactions energy: -539.048 where: short stacking energy: -230.809 Base-Backbone interact. energy: -1.688 local terms energy: -248.748279 where: bonds (distance) C4'-P energy: -50.268 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -29.523 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: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -744.041987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.041987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.041987 (E_RNA) where: Base-Base interactions energy: -513.991 where: short stacking energy: -217.159 Base-Backbone interact. energy: -0.315 local terms energy: -229.735934 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -57.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -707.714724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.714724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.714724 (E_RNA) where: Base-Base interactions energy: -476.353 where: short stacking energy: -225.972 Base-Backbone interact. energy: -2.533 local terms energy: -228.828323 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -57.883 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: 416 Temperature: 1.050000 Total energy: -671.234910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.234910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.234910 (E_RNA) where: Base-Base interactions energy: -459.468 where: short stacking energy: -208.260 Base-Backbone interact. energy: -1.801 local terms energy: -209.966079 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -61.747 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: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -656.856082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.856082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.856082 (E_RNA) where: Base-Base interactions energy: -427.662 where: short stacking energy: -198.261 Base-Backbone interact. energy: -0.994 local terms energy: -228.200184 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -65.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -577.283373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.283373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.283373 (E_RNA) where: Base-Base interactions energy: -369.719 where: short stacking energy: -181.670 Base-Backbone interact. energy: -0.273 local terms energy: -207.291917 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -545.282525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.282525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.282525 (E_RNA) where: Base-Base interactions energy: -359.975 where: short stacking energy: -162.703 Base-Backbone interact. energy: -1.833 local terms energy: -183.475005 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -21.060 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: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -238.597941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.597941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.597941 (E_RNA) where: Base-Base interactions energy: -86.284 where: short stacking energy: -85.597 Base-Backbone interact. energy: -1.608 local terms energy: -150.705564 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -47.791 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -8.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -228.323180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.323180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.323180 (E_RNA) where: Base-Base interactions energy: -87.459 where: short stacking energy: -63.983 Base-Backbone interact. energy: 1.773 local terms energy: -142.637701 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: 7.337 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: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -192.940923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.940923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.940923 (E_RNA) where: Base-Base interactions energy: -68.177 where: short stacking energy: -57.255 Base-Backbone interact. energy: -1.782 local terms energy: -122.981569 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: 2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -795.930107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.930107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.930107 (E_RNA) where: Base-Base interactions energy: -550.642 where: short stacking energy: -233.395 Base-Backbone interact. energy: 0.449 local terms energy: -245.736388 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -69.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -746.862298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.862298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.862298 (E_RNA) where: Base-Base interactions energy: -510.856 where: short stacking energy: -222.579 Base-Backbone interact. energy: -1.835 local terms energy: -234.171763 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -59.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -683.320450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.320450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.320450 (E_RNA) where: Base-Base interactions energy: -456.848 where: short stacking energy: -194.958 Base-Backbone interact. energy: -0.924 local terms energy: -225.548811 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -66.479 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: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -681.850742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.850742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.850742 (E_RNA) where: Base-Base interactions energy: -440.780 where: short stacking energy: -220.454 Base-Backbone interact. energy: -0.287 local terms energy: -240.783707 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -68.738 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: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -649.668936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.668936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.668936 (E_RNA) where: Base-Base interactions energy: -423.317 where: short stacking energy: -181.095 Base-Backbone interact. energy: -0.638 local terms energy: -225.713867 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -63.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -613.944445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.944445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.944445 (E_RNA) where: Base-Base interactions energy: -391.636 where: short stacking energy: -185.330 Base-Backbone interact. energy: 1.222 local terms energy: -223.530351 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -56.876 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: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -550.254667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.254667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.254667 (E_RNA) where: Base-Base interactions energy: -354.211 where: short stacking energy: -153.518 Base-Backbone interact. energy: 0.198 local terms energy: -196.242511 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -229.351910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.351910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.351910 (E_RNA) where: Base-Base interactions energy: -97.854 where: short stacking energy: -89.033 Base-Backbone interact. energy: 1.451 local terms energy: -132.949116 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -15.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -260.434078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.434078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.434078 (E_RNA) where: Base-Base interactions energy: -132.625 where: short stacking energy: -78.097 Base-Backbone interact. energy: 0.044 local terms energy: -127.853382 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -183.923161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.923161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.923161 (E_RNA) where: Base-Base interactions energy: -54.784 where: short stacking energy: -44.055 Base-Backbone interact. energy: -1.490 local terms energy: -127.650056 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: 15.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -777.088508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.088508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.088508 (E_RNA) where: Base-Base interactions energy: -544.500 where: short stacking energy: -230.497 Base-Backbone interact. energy: 2.498 local terms energy: -235.087386 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -71.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -737.219127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.219127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.219127 (E_RNA) where: Base-Base interactions energy: -507.466 where: short stacking energy: -199.972 Base-Backbone interact. energy: -0.593 local terms energy: -229.160246 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -63.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -697.708597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.708597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.708597 (E_RNA) where: Base-Base interactions energy: -456.548 where: short stacking energy: -212.396 Base-Backbone interact. energy: -0.813 local terms energy: -240.347474 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -63.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -687.359886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.359886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.359886 (E_RNA) where: Base-Base interactions energy: -451.973 where: short stacking energy: -208.387 Base-Backbone interact. energy: 0.715 local terms energy: -236.102493 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -57.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -671.400371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.400371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.400371 (E_RNA) where: Base-Base interactions energy: -447.512 where: short stacking energy: -195.743 Base-Backbone interact. energy: -1.231 local terms energy: -222.656765 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -57.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -622.482678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.482678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.482678 (E_RNA) where: Base-Base interactions energy: -402.985 where: short stacking energy: -195.465 Base-Backbone interact. energy: 0.101 local terms energy: -219.597863 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -63.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -570.864013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.864013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.864013 (E_RNA) where: Base-Base interactions energy: -362.553 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.725 local terms energy: -207.585840 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -224.429824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.429824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.429824 (E_RNA) where: Base-Base interactions energy: -71.889 where: short stacking energy: -71.711 Base-Backbone interact. energy: 0.247 local terms energy: -152.788027 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -7.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -270.677124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.677124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.677124 (E_RNA) where: Base-Base interactions energy: -126.708 where: short stacking energy: -58.055 Base-Backbone interact. energy: -1.279 local terms energy: -142.689177 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -0.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -218.501207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.501207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.501207 (E_RNA) where: Base-Base interactions energy: -84.635 where: short stacking energy: -68.001 Base-Backbone interact. energy: 1.450 local terms energy: -135.316359 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -2.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -761.502461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.502461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.502461 (E_RNA) where: Base-Base interactions energy: -510.497 where: short stacking energy: -223.061 Base-Backbone interact. energy: -2.951 local terms energy: -248.053532 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -66.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -750.765752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.765752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.765752 (E_RNA) where: Base-Base interactions energy: -511.486 where: short stacking energy: -224.683 Base-Backbone interact. energy: -0.742 local terms energy: -238.537764 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -66.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -710.464102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.464102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.464102 (E_RNA) where: Base-Base interactions energy: -470.794 where: short stacking energy: -225.333 Base-Backbone interact. energy: -0.137 local terms energy: -239.533603 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -75.365 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: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -664.110926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.110926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.110926 (E_RNA) where: Base-Base interactions energy: -453.658 where: short stacking energy: -197.451 Base-Backbone interact. energy: -2.057 local terms energy: -208.394941 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -58.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -640.006908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.006908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.006908 (E_RNA) where: Base-Base interactions energy: -414.701 where: short stacking energy: -192.692 Base-Backbone interact. energy: -2.672 local terms energy: -222.633331 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -50.534 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -57.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -604.998912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.998912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.998912 (E_RNA) where: Base-Base interactions energy: -392.524 where: short stacking energy: -180.125 Base-Backbone interact. energy: -1.328 local terms energy: -211.146510 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -54.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -574.433478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.433478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.433478 (E_RNA) where: Base-Base interactions energy: -382.011 where: short stacking energy: -185.377 Base-Backbone interact. energy: -1.723 local terms energy: -190.699588 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -218.777289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.777289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.777289 (E_RNA) where: Base-Base interactions energy: -80.498 where: short stacking energy: -49.009 Base-Backbone interact. energy: -1.026 local terms energy: -137.253235 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: 6.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -211.739915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.739915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.739915 (E_RNA) where: Base-Base interactions energy: -79.457 where: short stacking energy: -74.756 Base-Backbone interact. energy: -0.896 local terms energy: -131.386832 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -4.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -192.320279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.320279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.320279 (E_RNA) where: Base-Base interactions energy: -71.995 where: short stacking energy: -49.401 Base-Backbone interact. energy: 2.406 local terms energy: -122.731684 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: 2.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -792.032632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.032632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.032632 (E_RNA) where: Base-Base interactions energy: -549.431 where: short stacking energy: -236.138 Base-Backbone interact. energy: -2.207 local terms energy: -240.394083 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -73.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -744.871946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.871946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.871946 (E_RNA) where: Base-Base interactions energy: -508.405 where: short stacking energy: -224.385 Base-Backbone interact. energy: 2.146 local terms energy: -238.612968 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -64.965 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: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -712.509585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.509585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.509585 (E_RNA) where: Base-Base interactions energy: -465.414 where: short stacking energy: -226.338 Base-Backbone interact. energy: -1.188 local terms energy: -245.907224 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -70.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -678.885212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.885212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.885212 (E_RNA) where: Base-Base interactions energy: -464.796 where: short stacking energy: -201.783 Base-Backbone interact. energy: 0.229 local terms energy: -214.317769 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -57.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -637.112802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.112802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.112802 (E_RNA) where: Base-Base interactions energy: -420.515 where: short stacking energy: -186.095 Base-Backbone interact. energy: -0.330 local terms energy: -216.267159 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -59.055 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: 420 Temperature: 1.150000 Total energy: -586.959913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.959913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.959913 (E_RNA) where: Base-Base interactions energy: -379.420 where: short stacking energy: -175.664 Base-Backbone interact. energy: 0.355 local terms energy: -207.894322 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -555.652594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.652594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.652594 (E_RNA) where: Base-Base interactions energy: -365.920 where: short stacking energy: -158.345 Base-Backbone interact. energy: -1.340 local terms energy: -188.392548 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -43.495 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: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -228.684123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.684123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.684123 (E_RNA) where: Base-Base interactions energy: -84.747 where: short stacking energy: -77.159 Base-Backbone interact. energy: -0.876 local terms energy: -143.061117 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -11.164 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: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -251.211135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.211135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.211135 (E_RNA) where: Base-Base interactions energy: -103.980 where: short stacking energy: -83.061 Base-Backbone interact. energy: -3.019 local terms energy: -144.211737 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -10.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -215.010347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.010347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.010347 (E_RNA) where: Base-Base interactions energy: -75.995 where: short stacking energy: -68.539 Base-Backbone interact. energy: -1.107 local terms energy: -137.908614 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: 2.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -785.242859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.242859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.242859 (E_RNA) where: Base-Base interactions energy: -541.248 where: short stacking energy: -224.498 Base-Backbone interact. energy: -1.946 local terms energy: -242.048771 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -72.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -734.457215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.457215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.457215 (E_RNA) where: Base-Base interactions energy: -497.486 where: short stacking energy: -195.653 Base-Backbone interact. energy: -1.792 local terms energy: -235.179253 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -61.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -699.483178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.483178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.483178 (E_RNA) where: Base-Base interactions energy: -462.781 where: short stacking energy: -220.672 Base-Backbone interact. energy: -0.110 local terms energy: -236.591852 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -69.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -680.400262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.400262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.400262 (E_RNA) where: Base-Base interactions energy: -452.736 where: short stacking energy: -196.060 Base-Backbone interact. energy: -1.526 local terms energy: -226.137702 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -56.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -658.540718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.540718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.540718 (E_RNA) where: Base-Base interactions energy: -440.659 where: short stacking energy: -197.346 Base-Backbone interact. energy: -0.426 local terms energy: -217.455422 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -63.981 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: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -563.218143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.218143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.218143 (E_RNA) where: Base-Base interactions energy: -351.702 where: short stacking energy: -164.344 Base-Backbone interact. energy: -1.500 local terms energy: -210.016061 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -40.422 tors. eta vs tors. theta energy: -41.428 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: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -549.890263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.890263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.890263 (E_RNA) where: Base-Base interactions energy: -345.066 where: short stacking energy: -174.699 Base-Backbone interact. energy: -0.532 local terms energy: -204.293207 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -216.031681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.031681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.031681 (E_RNA) where: Base-Base interactions energy: -84.763 where: short stacking energy: -75.991 Base-Backbone interact. energy: 0.077 local terms energy: -131.345489 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: 0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -211.989147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.989147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.989147 (E_RNA) where: Base-Base interactions energy: -84.447 where: short stacking energy: -73.188 Base-Backbone interact. energy: 0.589 local terms energy: -128.131197 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -3.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -193.718796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.718796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.718796 (E_RNA) where: Base-Base interactions energy: -69.224 where: short stacking energy: -60.439 Base-Backbone interact. energy: -1.520 local terms energy: -122.974327 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: 3.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -779.076303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.076303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.076303 (E_RNA) where: Base-Base interactions energy: -541.024 where: short stacking energy: -223.259 Base-Backbone interact. energy: -1.027 local terms energy: -237.025001 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -66.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -746.408641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.408641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.408641 (E_RNA) where: Base-Base interactions energy: -507.304 where: short stacking energy: -222.353 Base-Backbone interact. energy: -0.829 local terms energy: -238.275805 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -67.724 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: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -687.864578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.864578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.864578 (E_RNA) where: Base-Base interactions energy: -459.831 where: short stacking energy: -216.516 Base-Backbone interact. energy: -2.009 local terms energy: -226.024975 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -62.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -686.844932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.844932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.844932 (E_RNA) where: Base-Base interactions energy: -449.405 where: short stacking energy: -212.374 Base-Backbone interact. energy: -0.216 local terms energy: -237.223825 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -29.172 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: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -641.105992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.105992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.105992 (E_RNA) where: Base-Base interactions energy: -418.449 where: short stacking energy: -180.521 Base-Backbone interact. energy: -0.332 local terms energy: -222.324926 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -61.128 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: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -545.019126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.019126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.019126 (E_RNA) where: Base-Base interactions energy: -349.638 where: short stacking energy: -157.900 Base-Backbone interact. energy: -0.712 local terms energy: -194.669123 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -50.345 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -589.212689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.212689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.212689 (E_RNA) where: Base-Base interactions energy: -366.679 where: short stacking energy: -180.378 Base-Backbone interact. energy: -1.954 local terms energy: -220.579606 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -52.956 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: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -245.128284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.128284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.128284 (E_RNA) where: Base-Base interactions energy: -89.060 where: short stacking energy: -72.300 Base-Backbone interact. energy: 0.450 local terms energy: -156.518317 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -12.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -222.138004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.138004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.138004 (E_RNA) where: Base-Base interactions energy: -73.030 where: short stacking energy: -62.730 Base-Backbone interact. energy: -0.140 local terms energy: -148.967879 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -50.696 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -196.407947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.407947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.407947 (E_RNA) where: Base-Base interactions energy: -73.713 where: short stacking energy: -63.067 Base-Backbone interact. energy: 5.788 local terms energy: -128.483249 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -762.814913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.814913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.814913 (E_RNA) where: Base-Base interactions energy: -513.977 where: short stacking energy: -231.331 Base-Backbone interact. energy: -1.813 local terms energy: -247.024323 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -68.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -741.308052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.308052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.308052 (E_RNA) where: Base-Base interactions energy: -511.779 where: short stacking energy: -217.957 Base-Backbone interact. energy: -2.276 local terms energy: -227.252378 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -48.104 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -64.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -692.489997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.489997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.489997 (E_RNA) where: Base-Base interactions energy: -452.399 where: short stacking energy: -213.078 Base-Backbone interact. energy: 4.255 local terms energy: -244.346066 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -64.527 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: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -704.772191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.772191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.772191 (E_RNA) where: Base-Base interactions energy: -455.453 where: short stacking energy: -224.478 Base-Backbone interact. energy: -0.420 local terms energy: -248.899139 where: bonds (distance) C4'-P energy: -52.301 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -70.947 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: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -639.852733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.852733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.852733 (E_RNA) where: Base-Base interactions energy: -416.233 where: short stacking energy: -182.793 Base-Backbone interact. energy: -1.357 local terms energy: -222.262261 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -25.235 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: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -594.797550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.797550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.797550 (E_RNA) where: Base-Base interactions energy: -386.547 where: short stacking energy: -183.345 Base-Backbone interact. energy: -0.756 local terms energy: -207.494208 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -502.191392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.191392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.191392 (E_RNA) where: Base-Base interactions energy: -315.438 where: short stacking energy: -156.720 Base-Backbone interact. energy: -1.078 local terms energy: -185.675629 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -210.676924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.676924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.676924 (E_RNA) where: Base-Base interactions energy: -76.808 where: short stacking energy: -73.860 Base-Backbone interact. energy: -0.389 local terms energy: -133.479337 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -3.278 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: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -208.451700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.451700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.451700 (E_RNA) where: Base-Base interactions energy: -81.956 where: short stacking energy: -46.179 Base-Backbone interact. energy: 3.120 local terms energy: -129.615787 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: 0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -192.370439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.370439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.370439 (E_RNA) where: Base-Base interactions energy: -75.180 where: short stacking energy: -59.709 Base-Backbone interact. energy: -0.662 local terms energy: -116.527844 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -0.407 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: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -768.475657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.475657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.475657 (E_RNA) where: Base-Base interactions energy: -525.311 where: short stacking energy: -229.101 Base-Backbone interact. energy: -3.357 local terms energy: -239.807858 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -70.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -732.306372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.306372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.306372 (E_RNA) where: Base-Base interactions energy: -504.463 where: short stacking energy: -207.752 Base-Backbone interact. energy: -0.237 local terms energy: -227.606365 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -38.283 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: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -693.735154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.735154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.735154 (E_RNA) where: Base-Base interactions energy: -461.438 where: short stacking energy: -221.167 Base-Backbone interact. energy: -0.624 local terms energy: -231.673751 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -63.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -665.831367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.831367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.831367 (E_RNA) where: Base-Base interactions energy: -446.656 where: short stacking energy: -199.000 Base-Backbone interact. energy: -1.172 local terms energy: -218.003943 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -57.717 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: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -656.535785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.535785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.535785 (E_RNA) where: Base-Base interactions energy: -425.135 where: short stacking energy: -196.273 Base-Backbone interact. energy: -0.625 local terms energy: -230.775718 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -61.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -579.938008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.938008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.938008 (E_RNA) where: Base-Base interactions energy: -362.233 where: short stacking energy: -167.433 Base-Backbone interact. energy: -1.008 local terms energy: -216.697612 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -54.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -470.493796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.493796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.493796 (E_RNA) where: Base-Base interactions energy: -278.541 where: short stacking energy: -130.905 Base-Backbone interact. energy: -0.756 local terms energy: -191.196551 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -218.160667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.160667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.160667 (E_RNA) where: Base-Base interactions energy: -85.615 where: short stacking energy: -62.802 Base-Backbone interact. energy: -0.606 local terms energy: -131.939535 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -2.359 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: 424 Temperature: 1.300000 Total energy: -208.453519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.453519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.453519 (E_RNA) where: Base-Base interactions energy: -63.210 where: short stacking energy: -59.246 Base-Backbone interact. energy: 0.373 local terms energy: -145.615770 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -5.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -194.131159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.131159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.131159 (E_RNA) where: Base-Base interactions energy: -59.873 where: short stacking energy: -55.157 Base-Backbone interact. energy: 3.955 local terms energy: -138.212591 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: 8.105 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: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -769.654128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.654128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.654128 (E_RNA) where: Base-Base interactions energy: -522.398 where: short stacking energy: -230.932 Base-Backbone interact. energy: 2.722 local terms energy: -249.978406 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -69.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -726.035292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.035292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.035292 (E_RNA) where: Base-Base interactions energy: -488.253 where: short stacking energy: -201.429 Base-Backbone interact. energy: -1.047 local terms energy: -236.735596 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -52.317 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -59.944 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: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -702.503238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.503238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.503238 (E_RNA) where: Base-Base interactions energy: -460.772 where: short stacking energy: -227.418 Base-Backbone interact. energy: -1.318 local terms energy: -240.412742 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -69.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -675.031415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.031415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.031415 (E_RNA) where: Base-Base interactions energy: -450.082 where: short stacking energy: -206.644 Base-Backbone interact. energy: -0.886 local terms energy: -224.063671 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -62.063 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: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -653.684195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.684195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.684195 (E_RNA) where: Base-Base interactions energy: -436.271 where: short stacking energy: -198.168 Base-Backbone interact. energy: -0.728 local terms energy: -216.685470 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -60.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -571.225041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.225041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.225041 (E_RNA) where: Base-Base interactions energy: -362.401 where: short stacking energy: -156.081 Base-Backbone interact. energy: 0.597 local terms energy: -209.421428 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -51.620 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: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -430.711659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.711659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.711659 (E_RNA) where: Base-Base interactions energy: -260.821 where: short stacking energy: -154.443 Base-Backbone interact. energy: -2.139 local terms energy: -167.751918 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -38.687 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: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -238.574691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.574691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.574691 (E_RNA) where: Base-Base interactions energy: -70.561 where: short stacking energy: -66.964 Base-Backbone interact. energy: 0.969 local terms energy: -168.982426 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -11.062 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: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -203.875538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.875538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.875538 (E_RNA) where: Base-Base interactions energy: -94.196 where: short stacking energy: -73.113 Base-Backbone interact. energy: 0.508 local terms energy: -110.187308 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: 7.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -195.275444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.275444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.275444 (E_RNA) where: Base-Base interactions energy: -82.242 where: short stacking energy: -66.579 Base-Backbone interact. energy: -0.990 local terms energy: -112.043285 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: 8.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -745.582541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.582541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.582541 (E_RNA) where: Base-Base interactions energy: -505.590 where: short stacking energy: -216.442 Base-Backbone interact. energy: 0.024 local terms energy: -240.016041 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -39.521 tors. eta vs tors. theta energy: -61.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -756.860438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.860438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.860438 (E_RNA) where: Base-Base interactions energy: -516.342 where: short stacking energy: -221.926 Base-Backbone interact. energy: -3.811 local terms energy: -236.707091 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -74.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -721.085728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.085728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.085728 (E_RNA) where: Base-Base interactions energy: -469.564 where: short stacking energy: -241.676 Base-Backbone interact. energy: -0.169 local terms energy: -251.352614 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -74.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -692.349928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.349928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.349928 (E_RNA) where: Base-Base interactions energy: -463.883 where: short stacking energy: -209.268 Base-Backbone interact. energy: -0.067 local terms energy: -228.399564 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -66.698 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: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -628.303602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.303602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.303602 (E_RNA) where: Base-Base interactions energy: -427.428 where: short stacking energy: -184.999 Base-Backbone interact. energy: -2.844 local terms energy: -198.032055 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -55.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -551.982821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.982821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.982821 (E_RNA) where: Base-Base interactions energy: -318.742 where: short stacking energy: -149.986 Base-Backbone interact. energy: -0.852 local terms energy: -232.389513 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -39.253 tors. eta vs tors. theta energy: -54.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -390.836581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.836581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.836581 (E_RNA) where: Base-Base interactions energy: -230.075 where: short stacking energy: -118.248 Base-Backbone interact. energy: 2.156 local terms energy: -162.917700 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -233.500885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.500885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.500885 (E_RNA) where: Base-Base interactions energy: -85.372 where: short stacking energy: -75.942 Base-Backbone interact. energy: -0.702 local terms energy: -147.427119 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -9.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -220.606177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.606177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.606177 (E_RNA) where: Base-Base interactions energy: -67.004 where: short stacking energy: -65.878 Base-Backbone interact. energy: -0.712 local terms energy: -152.890747 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: 0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -215.002752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.002752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.002752 (E_RNA) where: Base-Base interactions energy: -83.578 where: short stacking energy: -75.451 Base-Backbone interact. energy: 1.886 local terms energy: -133.310097 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: 3.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -757.267448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.267448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.267448 (E_RNA) where: Base-Base interactions energy: -524.716 where: short stacking energy: -218.215 Base-Backbone interact. energy: -0.363 local terms energy: -232.188427 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -39.505 tors. eta vs tors. theta energy: -62.178 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: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -745.211661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.211661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.211661 (E_RNA) where: Base-Base interactions energy: -489.464 where: short stacking energy: -242.337 Base-Backbone interact. energy: -1.151 local terms energy: -254.596922 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -74.515 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: 427 Temperature: 1.000000 Total energy: -740.873532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.873532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.873532 (E_RNA) where: Base-Base interactions energy: -508.698 where: short stacking energy: -210.613 Base-Backbone interact. energy: 1.573 local terms energy: -233.747891 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -72.414 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: 427 Temperature: 1.050000 Total energy: -674.695069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.695069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.695069 (E_RNA) where: Base-Base interactions energy: -458.942 where: short stacking energy: -203.419 Base-Backbone interact. energy: 0.201 local terms energy: -215.954420 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -27.595 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: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -641.510923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.510923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.510923 (E_RNA) where: Base-Base interactions energy: -419.892 where: short stacking energy: -189.671 Base-Backbone interact. energy: -0.450 local terms energy: -221.169233 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -56.940 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: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -556.945734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.945734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.945734 (E_RNA) where: Base-Base interactions energy: -361.967 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.481 local terms energy: -194.497854 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -378.544357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.544357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.544357 (E_RNA) where: Base-Base interactions energy: -205.729 where: short stacking energy: -118.393 Base-Backbone interact. energy: 0.015 local terms energy: -172.830960 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -35.289 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: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -218.146476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.146476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.146476 (E_RNA) where: Base-Base interactions energy: -83.877 where: short stacking energy: -69.729 Base-Backbone interact. energy: -0.904 local terms energy: -133.365704 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -216.365151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.365151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.365151 (E_RNA) where: Base-Base interactions energy: -88.381 where: short stacking energy: -70.664 Base-Backbone interact. energy: -0.316 local terms energy: -127.668327 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -3.341 tors. eta vs tors. theta energy: -5.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -203.889277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.889277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.889277 (E_RNA) where: Base-Base interactions energy: -75.776 where: short stacking energy: -49.231 Base-Backbone interact. energy: -3.536 local terms energy: -124.577785 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: 6.908 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: 428 Temperature: 0.900000 Total energy: -751.340202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.340202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.340202 (E_RNA) where: Base-Base interactions energy: -514.655 where: short stacking energy: -225.195 Base-Backbone interact. energy: 0.457 local terms energy: -237.142372 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -60.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -741.487289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.487289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.487289 (E_RNA) where: Base-Base interactions energy: -487.417 where: short stacking energy: -222.689 Base-Backbone interact. energy: 0.044 local terms energy: -254.114091 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -76.078 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: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -736.326722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.326722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.326722 (E_RNA) where: Base-Base interactions energy: -498.022 where: short stacking energy: -225.630 Base-Backbone interact. energy: -2.256 local terms energy: -236.049209 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -71.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -668.263785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.263785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.263785 (E_RNA) where: Base-Base interactions energy: -449.584 where: short stacking energy: -195.969 Base-Backbone interact. energy: -1.962 local terms energy: -216.717973 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -54.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -662.580231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.580231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.580231 (E_RNA) where: Base-Base interactions energy: -433.094 where: short stacking energy: -206.345 Base-Backbone interact. energy: -1.328 local terms energy: -228.158190 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -62.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -562.760029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.760029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.760029 (E_RNA) where: Base-Base interactions energy: -356.887 where: short stacking energy: -175.877 Base-Backbone interact. energy: 1.180 local terms energy: -207.053284 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -56.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -391.678164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.678164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.678164 (E_RNA) where: Base-Base interactions energy: -214.378 where: short stacking energy: -128.660 Base-Backbone interact. energy: 1.846 local terms energy: -179.146273 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -226.770836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.770836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.770836 (E_RNA) where: Base-Base interactions energy: -102.338 where: short stacking energy: -49.442 Base-Backbone interact. energy: -0.962 local terms energy: -123.470425 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: 5.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -221.966675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.966675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.966675 (E_RNA) where: Base-Base interactions energy: -90.238 where: short stacking energy: -73.380 Base-Backbone interact. energy: -0.113 local terms energy: -131.615677 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -9.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -188.987286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.987286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.987286 (E_RNA) where: Base-Base interactions energy: -61.054 where: short stacking energy: -59.672 Base-Backbone interact. energy: 0.708 local terms energy: -128.641285 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: 9.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -760.903465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.903465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.903465 (E_RNA) where: Base-Base interactions energy: -516.698 where: short stacking energy: -211.457 Base-Backbone interact. energy: 0.168 local terms energy: -244.373141 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -62.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -762.080377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.080377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.080377 (E_RNA) where: Base-Base interactions energy: -510.900 where: short stacking energy: -207.751 Base-Backbone interact. energy: -1.861 local terms energy: -249.319036 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -36.179 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: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -697.221316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.221316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.221316 (E_RNA) where: Base-Base interactions energy: -466.027 where: short stacking energy: -212.350 Base-Backbone interact. energy: 0.573 local terms energy: -231.766594 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -76.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -680.379659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.379659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.379659 (E_RNA) where: Base-Base interactions energy: -449.113 where: short stacking energy: -195.773 Base-Backbone interact. energy: -1.628 local terms energy: -229.639172 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -54.756 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -61.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -642.091007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.091007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.091007 (E_RNA) where: Base-Base interactions energy: -421.818 where: short stacking energy: -200.759 Base-Backbone interact. energy: -3.156 local terms energy: -217.117200 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -62.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -571.598524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.598524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.598524 (E_RNA) where: Base-Base interactions energy: -381.437 where: short stacking energy: -174.175 Base-Backbone interact. energy: 0.110 local terms energy: -190.271288 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -53.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -389.255764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.255764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.255764 (E_RNA) where: Base-Base interactions energy: -211.026 where: short stacking energy: -114.490 Base-Backbone interact. energy: -1.473 local terms energy: -176.756871 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -28.059 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: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -221.878133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.878133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.878133 (E_RNA) where: Base-Base interactions energy: -75.847 where: short stacking energy: -71.069 Base-Backbone interact. energy: 0.511 local terms energy: -146.542185 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -9.466 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: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -204.390005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.390005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.390005 (E_RNA) where: Base-Base interactions energy: -74.279 where: short stacking energy: -71.979 Base-Backbone interact. energy: 0.257 local terms energy: -130.367662 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -178.927321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.927321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.927321 (E_RNA) where: Base-Base interactions energy: -62.038 where: short stacking energy: -51.372 Base-Backbone interact. energy: 0.714 local terms energy: -117.603617 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: 2.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -772.733889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.733889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.733889 (E_RNA) where: Base-Base interactions energy: -538.085 where: short stacking energy: -227.513 Base-Backbone interact. energy: -0.890 local terms energy: -233.758241 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -72.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -739.615932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.615932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.615932 (E_RNA) where: Base-Base interactions energy: -507.760 where: short stacking energy: -208.860 Base-Backbone interact. energy: 0.881 local terms energy: -232.736714 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -65.306 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: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -713.529031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.529031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.529031 (E_RNA) where: Base-Base interactions energy: -461.849 where: short stacking energy: -206.092 Base-Backbone interact. energy: -0.174 local terms energy: -251.506140 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -72.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -690.706038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.706038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.706038 (E_RNA) where: Base-Base interactions energy: -462.218 where: short stacking energy: -211.075 Base-Backbone interact. energy: -0.654 local terms energy: -227.833104 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -26.065 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: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -636.240602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.240602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.240602 (E_RNA) where: Base-Base interactions energy: -408.978 where: short stacking energy: -199.824 Base-Backbone interact. energy: -0.576 local terms energy: -226.686552 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -60.783 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: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -553.413578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.413578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.413578 (E_RNA) where: Base-Base interactions energy: -343.808 where: short stacking energy: -153.428 Base-Backbone interact. energy: -0.065 local terms energy: -209.540567 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -401.659632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.659632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.659632 (E_RNA) where: Base-Base interactions energy: -233.560 where: short stacking energy: -119.813 Base-Backbone interact. energy: 1.250 local terms energy: -169.349862 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -254.159042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.159042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.159042 (E_RNA) where: Base-Base interactions energy: -105.643 where: short stacking energy: -75.321 Base-Backbone interact. energy: -1.147 local terms energy: -147.369733 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -11.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -208.604594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.604594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.604594 (E_RNA) where: Base-Base interactions energy: -76.376 where: short stacking energy: -71.118 Base-Backbone interact. energy: -0.549 local terms energy: -131.679527 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -200.845621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.845621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.845621 (E_RNA) where: Base-Base interactions energy: -78.158 where: short stacking energy: -68.447 Base-Backbone interact. energy: 1.278 local terms energy: -123.966188 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -7.796 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: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -774.504374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.504374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.504374 (E_RNA) where: Base-Base interactions energy: -547.674 where: short stacking energy: -234.508 Base-Backbone interact. energy: -1.634 local terms energy: -225.196431 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -68.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -741.557518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.557518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.557518 (E_RNA) where: Base-Base interactions energy: -501.898 where: short stacking energy: -227.042 Base-Backbone interact. energy: -0.584 local terms energy: -239.075722 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -74.137 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: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -711.628358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.628358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.628358 (E_RNA) where: Base-Base interactions energy: -480.981 where: short stacking energy: -198.766 Base-Backbone interact. energy: -0.904 local terms energy: -229.742940 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -60.830 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: 431 Temperature: 1.050000 Total energy: -690.422071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.422071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.422071 (E_RNA) where: Base-Base interactions energy: -461.386 where: short stacking energy: -210.242 Base-Backbone interact. energy: -0.655 local terms energy: -228.381602 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -70.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -616.575661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.575661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.575661 (E_RNA) where: Base-Base interactions energy: -383.221 where: short stacking energy: -172.006 Base-Backbone interact. energy: -1.511 local terms energy: -231.843859 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -53.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -581.211230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.211230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.211230 (E_RNA) where: Base-Base interactions energy: -376.200 where: short stacking energy: -174.097 Base-Backbone interact. energy: -0.118 local terms energy: -204.893151 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -54.944 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: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -403.008494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.008494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.008494 (E_RNA) where: Base-Base interactions energy: -254.834 where: short stacking energy: -122.678 Base-Backbone interact. energy: 0.405 local terms energy: -148.579125 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -22.172 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: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -244.339069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.339069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.339069 (E_RNA) where: Base-Base interactions energy: -116.534 where: short stacking energy: -88.292 Base-Backbone interact. energy: -0.368 local terms energy: -127.437273 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -7.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -216.121149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.121149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.121149 (E_RNA) where: Base-Base interactions energy: -81.132 where: short stacking energy: -58.397 Base-Backbone interact. energy: 3.525 local terms energy: -138.514179 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: 2.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -204.595590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.595590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.595590 (E_RNA) where: Base-Base interactions energy: -74.137 where: short stacking energy: -55.048 Base-Backbone interact. energy: -0.446 local terms energy: -130.012223 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: 6.575 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: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -776.163835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.163835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.163835 (E_RNA) where: Base-Base interactions energy: -534.033 where: short stacking energy: -221.459 Base-Backbone interact. energy: -1.819 local terms energy: -240.312123 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -71.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -733.699632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.699632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.699632 (E_RNA) where: Base-Base interactions energy: -494.247 where: short stacking energy: -224.184 Base-Backbone interact. energy: -1.252 local terms energy: -238.200548 where: bonds (distance) C4'-P energy: -49.156 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -32.410 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: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -693.827307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.827307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.827307 (E_RNA) where: Base-Base interactions energy: -448.044 where: short stacking energy: -225.196 Base-Backbone interact. energy: -0.206 local terms energy: -245.577349 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -73.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -714.021259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.021259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.021259 (E_RNA) where: Base-Base interactions energy: -493.770 where: short stacking energy: -204.708 Base-Backbone interact. energy: 2.694 local terms energy: -222.945730 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -56.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -602.911466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.911466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.911466 (E_RNA) where: Base-Base interactions energy: -389.484 where: short stacking energy: -176.943 Base-Backbone interact. energy: -1.160 local terms energy: -212.268132 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -46.786 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -28.682 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: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -583.181712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.181712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.181712 (E_RNA) where: Base-Base interactions energy: -376.083 where: short stacking energy: -171.916 Base-Backbone interact. energy: -0.995 local terms energy: -206.103530 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -48.406 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: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -402.832858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.832858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.832858 (E_RNA) where: Base-Base interactions energy: -229.977 where: short stacking energy: -126.885 Base-Backbone interact. energy: -0.238 local terms energy: -172.618636 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -25.950 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: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -239.577860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.577860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.577860 (E_RNA) where: Base-Base interactions energy: -80.337 where: short stacking energy: -74.068 Base-Backbone interact. energy: -0.958 local terms energy: -158.283119 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -0.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -221.143271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.143271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.143271 (E_RNA) where: Base-Base interactions energy: -83.834 where: short stacking energy: -71.797 Base-Backbone interact. energy: -1.373 local terms energy: -135.936599 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -212.997627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.997627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.997627 (E_RNA) where: Base-Base interactions energy: -78.021 where: short stacking energy: -55.407 Base-Backbone interact. energy: 0.276 local terms energy: -135.252304 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -28.070 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: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -799.266984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.266984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.266984 (E_RNA) where: Base-Base interactions energy: -552.862 where: short stacking energy: -228.233 Base-Backbone interact. energy: -2.579 local terms energy: -243.826327 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -68.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -733.051705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.051705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.051705 (E_RNA) where: Base-Base interactions energy: -482.771 where: short stacking energy: -211.548 Base-Backbone interact. energy: -1.350 local terms energy: -248.930406 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -67.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -705.475689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.475689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.475689 (E_RNA) where: Base-Base interactions energy: -470.114 where: short stacking energy: -224.245 Base-Backbone interact. energy: -0.108 local terms energy: -235.253960 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -31.584 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: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -690.089167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.089167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.089167 (E_RNA) where: Base-Base interactions energy: -461.962 where: short stacking energy: -187.312 Base-Backbone interact. energy: -1.637 local terms energy: -226.490219 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -55.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -626.726113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.726113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.726113 (E_RNA) where: Base-Base interactions energy: -422.572 where: short stacking energy: -195.926 Base-Backbone interact. energy: 1.301 local terms energy: -205.455093 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -59.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -603.881792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.881792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.881792 (E_RNA) where: Base-Base interactions energy: -397.289 where: short stacking energy: -181.909 Base-Backbone interact. energy: 0.338 local terms energy: -206.930879 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -412.407834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.407834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.407834 (E_RNA) where: Base-Base interactions energy: -238.401 where: short stacking energy: -115.219 Base-Backbone interact. energy: -0.345 local terms energy: -173.661969 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -26.913 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: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -234.127354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.127354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.127354 (E_RNA) where: Base-Base interactions energy: -96.422 where: short stacking energy: -70.587 Base-Backbone interact. energy: -0.585 local terms energy: -137.120215 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -3.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -219.221750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.221750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.221750 (E_RNA) where: Base-Base interactions energy: -70.523 where: short stacking energy: -55.032 Base-Backbone interact. energy: -0.616 local terms energy: -148.083285 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: 4.847 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: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -192.675316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.675316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.675316 (E_RNA) where: Base-Base interactions energy: -74.356 where: short stacking energy: -39.312 Base-Backbone interact. energy: -0.806 local terms energy: -117.512397 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: 12.920 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: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -777.023710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.023710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.023710 (E_RNA) where: Base-Base interactions energy: -530.716 where: short stacking energy: -230.676 Base-Backbone interact. energy: 0.787 local terms energy: -247.094566 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -51.676 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -69.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -724.462634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.462634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.462634 (E_RNA) where: Base-Base interactions energy: -486.478 where: short stacking energy: -218.241 Base-Backbone interact. energy: -1.701 local terms energy: -236.284200 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -69.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -720.995899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.995899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.995899 (E_RNA) where: Base-Base interactions energy: -503.414 where: short stacking energy: -202.844 Base-Backbone interact. energy: 1.580 local terms energy: -219.162109 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -691.783368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.783368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.783368 (E_RNA) where: Base-Base interactions energy: -453.692 where: short stacking energy: -217.516 Base-Backbone interact. energy: 1.194 local terms energy: -239.285157 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -68.993 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: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -649.227151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.227151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.227151 (E_RNA) where: Base-Base interactions energy: -448.873 where: short stacking energy: -185.887 Base-Backbone interact. energy: -0.756 local terms energy: -199.598264 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -51.659 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: 434 Temperature: 1.150000 Total energy: -614.607739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.607739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.607739 (E_RNA) where: Base-Base interactions energy: -405.714 where: short stacking energy: -187.645 Base-Backbone interact. energy: -0.570 local terms energy: -208.323114 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -57.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -437.061028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.061028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.061028 (E_RNA) where: Base-Base interactions energy: -270.769 where: short stacking energy: -135.754 Base-Backbone interact. energy: 3.941 local terms energy: -170.233155 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -28.859 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: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -209.467411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.467411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.467411 (E_RNA) where: Base-Base interactions energy: -75.137 where: short stacking energy: -63.577 Base-Backbone interact. energy: -1.461 local terms energy: -132.869442 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -234.327673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.327673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.327673 (E_RNA) where: Base-Base interactions energy: -113.146 where: short stacking energy: -71.235 Base-Backbone interact. energy: 4.182 local terms energy: -125.363788 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: 0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -194.850817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.850817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.850817 (E_RNA) where: Base-Base interactions energy: -63.112 where: short stacking energy: -45.968 Base-Backbone interact. energy: -0.836 local terms energy: -130.901920 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: 7.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -782.759872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.759872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.759872 (E_RNA) where: Base-Base interactions energy: -533.594 where: short stacking energy: -204.132 Base-Backbone interact. energy: -1.242 local terms energy: -247.923512 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -69.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -735.734152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.734152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.734152 (E_RNA) where: Base-Base interactions energy: -485.445 where: short stacking energy: -221.144 Base-Backbone interact. energy: -1.190 local terms energy: -249.098514 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -55.172 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -67.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -720.638518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.638518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.638518 (E_RNA) where: Base-Base interactions energy: -502.078 where: short stacking energy: -202.455 Base-Backbone interact. energy: -0.019 local terms energy: -218.542198 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -693.676339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.676339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.676339 (E_RNA) where: Base-Base interactions energy: -459.829 where: short stacking energy: -211.955 Base-Backbone interact. energy: -0.452 local terms energy: -233.394720 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -67.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -633.569520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.569520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.569520 (E_RNA) where: Base-Base interactions energy: -414.616 where: short stacking energy: -197.696 Base-Backbone interact. energy: -0.544 local terms energy: -218.409940 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -59.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -617.349007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.349007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.349007 (E_RNA) where: Base-Base interactions energy: -404.005 where: short stacking energy: -204.854 Base-Backbone interact. energy: -1.387 local terms energy: -211.957434 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -56.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -417.695927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.695927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.695927 (E_RNA) where: Base-Base interactions energy: -246.058 where: short stacking energy: -126.282 Base-Backbone interact. energy: 0.722 local terms energy: -172.360432 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -239.351901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.351901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.351901 (E_RNA) where: Base-Base interactions energy: -106.003 where: short stacking energy: -72.852 Base-Backbone interact. energy: -2.627 local terms energy: -130.721697 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: 1.950 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: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -213.910553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.910553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.910553 (E_RNA) where: Base-Base interactions energy: -80.706 where: short stacking energy: -65.616 Base-Backbone interact. energy: -3.090 local terms energy: -130.115069 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: 0.565 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: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -193.672099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.672099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.672099 (E_RNA) where: Base-Base interactions energy: -63.347 where: short stacking energy: -32.678 Base-Backbone interact. energy: -0.590 local terms energy: -129.734913 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: 9.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -792.718888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.718888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.718888 (E_RNA) where: Base-Base interactions energy: -551.717 where: short stacking energy: -230.292 Base-Backbone interact. energy: -1.164 local terms energy: -239.837069 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -66.295 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: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -732.186395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.186395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.186395 (E_RNA) where: Base-Base interactions energy: -491.805 where: short stacking energy: -215.392 Base-Backbone interact. energy: 0.788 local terms energy: -241.169727 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -59.284 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -70.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -707.349069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.349069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.349069 (E_RNA) where: Base-Base interactions energy: -466.968 where: short stacking energy: -229.219 Base-Backbone interact. energy: -0.808 local terms energy: -239.573221 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -77.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -706.363601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.363601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.363601 (E_RNA) where: Base-Base interactions energy: -489.971 where: short stacking energy: -196.931 Base-Backbone interact. energy: -1.038 local terms energy: -215.354818 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -52.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -637.190204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.190204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.190204 (E_RNA) where: Base-Base interactions energy: -429.904 where: short stacking energy: -197.281 Base-Backbone interact. energy: -3.826 local terms energy: -203.460885 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -58.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -628.446534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.446534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.446534 (E_RNA) where: Base-Base interactions energy: -393.761 where: short stacking energy: -194.087 Base-Backbone interact. energy: 0.276 local terms energy: -234.962015 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -63.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -418.821578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.821578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.821578 (E_RNA) where: Base-Base interactions energy: -252.573 where: short stacking energy: -134.090 Base-Backbone interact. energy: -0.574 local terms energy: -165.674605 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -29.352 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: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -243.841421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.841421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.841421 (E_RNA) where: Base-Base interactions energy: -108.371 where: short stacking energy: -70.495 Base-Backbone interact. energy: -0.877 local terms energy: -134.593201 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -1.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -205.435434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.435434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.435434 (E_RNA) where: Base-Base interactions energy: -73.880 where: short stacking energy: -57.609 Base-Backbone interact. energy: -0.024 local terms energy: -131.531666 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: 3.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -197.577707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.577707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.577707 (E_RNA) where: Base-Base interactions energy: -64.335 where: short stacking energy: -52.112 Base-Backbone interact. energy: -0.905 local terms energy: -132.337871 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -28.550 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: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -769.861511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.861511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.861511 (E_RNA) where: Base-Base interactions energy: -531.185 where: short stacking energy: -238.745 Base-Backbone interact. energy: -1.711 local terms energy: -236.966160 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -71.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -722.789539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.789539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.789539 (E_RNA) where: Base-Base interactions energy: -490.297 where: short stacking energy: -220.209 Base-Backbone interact. energy: -2.016 local terms energy: -230.476348 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -65.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -709.806723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.806723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.806723 (E_RNA) where: Base-Base interactions energy: -470.618 where: short stacking energy: -215.302 Base-Backbone interact. energy: -1.349 local terms energy: -237.839232 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -69.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -703.986628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.986628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.986628 (E_RNA) where: Base-Base interactions energy: -494.617 where: short stacking energy: -200.188 Base-Backbone interact. energy: 2.213 local terms energy: -211.581791 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -56.046 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: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -601.321392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.321392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.321392 (E_RNA) where: Base-Base interactions energy: -400.028 where: short stacking energy: -173.605 Base-Backbone interact. energy: -0.693 local terms energy: -200.600213 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -45.664 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: 437 Temperature: 1.150000 Total energy: -623.406608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.406608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.406608 (E_RNA) where: Base-Base interactions energy: -411.183 where: short stacking energy: -198.312 Base-Backbone interact. energy: -1.185 local terms energy: -211.038516 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -28.848 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: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -389.728196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.728196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.728196 (E_RNA) where: Base-Base interactions energy: -214.386 where: short stacking energy: -104.840 Base-Backbone interact. energy: -0.474 local terms energy: -174.868708 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -23.283 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: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -236.126270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.126270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.126270 (E_RNA) where: Base-Base interactions energy: -85.015 where: short stacking energy: -82.071 Base-Backbone interact. energy: 0.838 local terms energy: -151.948919 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -258.466121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.466121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.466121 (E_RNA) where: Base-Base interactions energy: -110.117 where: short stacking energy: -77.289 Base-Backbone interact. energy: 0.625 local terms energy: -148.973770 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -199.648453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.648453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.648453 (E_RNA) where: Base-Base interactions energy: -66.694 where: short stacking energy: -58.806 Base-Backbone interact. energy: 3.439 local terms energy: -136.392901 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: 0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -778.282669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.282669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.282669 (E_RNA) where: Base-Base interactions energy: -525.941 where: short stacking energy: -236.551 Base-Backbone interact. energy: -2.190 local terms energy: -250.151591 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -72.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -711.807830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.807830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.807830 (E_RNA) where: Base-Base interactions energy: -458.443 where: short stacking energy: -216.410 Base-Backbone interact. energy: -1.066 local terms energy: -252.299000 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -34.159 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: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -720.570477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.570477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.570477 (E_RNA) where: Base-Base interactions energy: -495.418 where: short stacking energy: -214.817 Base-Backbone interact. energy: -1.800 local terms energy: -223.353179 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -57.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -688.960214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.960214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.960214 (E_RNA) where: Base-Base interactions energy: -463.432 where: short stacking energy: -219.965 Base-Backbone interact. energy: 0.171 local terms energy: -225.698912 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -68.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -628.377016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.377016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.377016 (E_RNA) where: Base-Base interactions energy: -420.827 where: short stacking energy: -178.881 Base-Backbone interact. energy: 0.031 local terms energy: -207.580961 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -60.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -572.960657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.960657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.960657 (E_RNA) where: Base-Base interactions energy: -372.111 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.961 local terms energy: -199.888654 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -410.300391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.300391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.300391 (E_RNA) where: Base-Base interactions energy: -224.801 where: short stacking energy: -129.218 Base-Backbone interact. energy: -0.882 local terms energy: -184.617193 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -207.958039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.958039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.958039 (E_RNA) where: Base-Base interactions energy: -77.836 where: short stacking energy: -69.533 Base-Backbone interact. energy: -1.223 local terms energy: -128.899344 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -2.125 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: 438 Temperature: 1.300000 Total energy: -233.571725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.571725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.571725 (E_RNA) where: Base-Base interactions energy: -108.045 where: short stacking energy: -62.395 Base-Backbone interact. energy: 1.299 local terms energy: -126.826291 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: 3.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -198.938262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.938262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.938262 (E_RNA) where: Base-Base interactions energy: -73.449 where: short stacking energy: -65.149 Base-Backbone interact. energy: 0.598 local terms energy: -126.087857 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: 2.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -769.933221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.933221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.933221 (E_RNA) where: Base-Base interactions energy: -523.400 where: short stacking energy: -219.103 Base-Backbone interact. energy: -2.129 local terms energy: -244.403939 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -70.366 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: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -743.313574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.313574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.313574 (E_RNA) where: Base-Base interactions energy: -500.378 where: short stacking energy: -206.744 Base-Backbone interact. energy: -0.716 local terms energy: -242.218595 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -60.474 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: 439 Temperature: 1.000000 Total energy: -709.877808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.877808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.877808 (E_RNA) where: Base-Base interactions energy: -469.383 where: short stacking energy: -222.975 Base-Backbone interact. energy: 0.783 local terms energy: -241.277596 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -78.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -664.879432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.879432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.879432 (E_RNA) where: Base-Base interactions energy: -431.643 where: short stacking energy: -213.948 Base-Backbone interact. energy: -0.180 local terms energy: -233.056714 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -66.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -664.380619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.380619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.380619 (E_RNA) where: Base-Base interactions energy: -436.421 where: short stacking energy: -190.792 Base-Backbone interact. energy: -0.763 local terms energy: -227.196080 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -36.392 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: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -553.031208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.031208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.031208 (E_RNA) where: Base-Base interactions energy: -356.060 where: short stacking energy: -154.246 Base-Backbone interact. energy: -1.707 local terms energy: -195.264227 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -383.313579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.313579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.313579 (E_RNA) where: Base-Base interactions energy: -206.102 where: short stacking energy: -120.811 Base-Backbone interact. energy: -1.004 local terms energy: -176.208360 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -25.668 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: 439 Temperature: 1.250000 Total energy: -233.408097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.408097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.408097 (E_RNA) where: Base-Base interactions energy: -83.578 where: short stacking energy: -67.884 Base-Backbone interact. energy: -0.515 local terms energy: -149.315501 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -11.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -205.709585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.709585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.709585 (E_RNA) where: Base-Base interactions energy: -71.264 where: short stacking energy: -68.465 Base-Backbone interact. energy: 0.491 local terms energy: -134.936314 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -5.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -217.447419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.447419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.447419 (E_RNA) where: Base-Base interactions energy: -101.925 where: short stacking energy: -67.502 Base-Backbone interact. energy: -0.957 local terms energy: -114.565203 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: 6.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -781.276792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.276792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.276792 (E_RNA) where: Base-Base interactions energy: -534.229 where: short stacking energy: -229.602 Base-Backbone interact. energy: 3.461 local terms energy: -250.509049 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -70.934 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: 440 Temperature: 0.950000 Total energy: -747.972467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.972467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.972467 (E_RNA) where: Base-Base interactions energy: -516.289 where: short stacking energy: -219.736 Base-Backbone interact. energy: 1.066 local terms energy: -232.748972 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -33.149 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: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -713.234470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.234470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.234470 (E_RNA) where: Base-Base interactions energy: -473.860 where: short stacking energy: -214.822 Base-Backbone interact. energy: -0.213 local terms energy: -239.161834 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -33.467 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: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -657.380313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.380313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.380313 (E_RNA) where: Base-Base interactions energy: -433.967 where: short stacking energy: -202.712 Base-Backbone interact. energy: -0.091 local terms energy: -223.322467 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -61.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -666.070746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.070746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.070746 (E_RNA) where: Base-Base interactions energy: -428.375 where: short stacking energy: -215.300 Base-Backbone interact. energy: -0.101 local terms energy: -237.594540 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -66.573 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: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -520.353405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.353405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.353405 (E_RNA) where: Base-Base interactions energy: -326.805 where: short stacking energy: -150.887 Base-Backbone interact. energy: -2.890 local terms energy: -190.658926 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -367.136599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.136599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.136599 (E_RNA) where: Base-Base interactions energy: -200.534 where: short stacking energy: -115.514 Base-Backbone interact. energy: -0.014 local terms energy: -166.588039 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -20.694 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: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -227.206412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.206412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.206412 (E_RNA) where: Base-Base interactions energy: -81.351 where: short stacking energy: -75.788 Base-Backbone interact. energy: -0.719 local terms energy: -145.136224 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -13.879 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: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -236.714328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.714328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.714328 (E_RNA) where: Base-Base interactions energy: -95.374 where: short stacking energy: -70.293 Base-Backbone interact. energy: 0.467 local terms energy: -141.806892 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -206.154057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.154057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.154057 (E_RNA) where: Base-Base interactions energy: -71.374 where: short stacking energy: -67.443 Base-Backbone interact. energy: 1.633 local terms energy: -136.412635 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: 3.120 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: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -774.444856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.444856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.444856 (E_RNA) where: Base-Base interactions energy: -544.139 where: short stacking energy: -223.525 Base-Backbone interact. energy: -2.448 local terms energy: -227.857752 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -67.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -759.092237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.092237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.092237 (E_RNA) where: Base-Base interactions energy: -517.924 where: short stacking energy: -233.073 Base-Backbone interact. energy: -1.162 local terms energy: -240.005376 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -28.047 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: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -718.512169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.512169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.512169 (E_RNA) where: Base-Base interactions energy: -499.851 where: short stacking energy: -213.303 Base-Backbone interact. energy: -0.846 local terms energy: -217.814490 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -21.148 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: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -689.537790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.537790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.537790 (E_RNA) where: Base-Base interactions energy: -463.319 where: short stacking energy: -215.908 Base-Backbone interact. energy: -0.398 local terms energy: -225.820182 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -68.679 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: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -628.998961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.998961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.998961 (E_RNA) where: Base-Base interactions energy: -412.961 where: short stacking energy: -187.455 Base-Backbone interact. energy: -0.203 local terms energy: -215.834246 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -61.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -523.798533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.798533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.798533 (E_RNA) where: Base-Base interactions energy: -329.658 where: short stacking energy: -145.855 Base-Backbone interact. energy: 0.085 local terms energy: -194.225335 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -377.158012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.158012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.158012 (E_RNA) where: Base-Base interactions energy: -200.878 where: short stacking energy: -122.910 Base-Backbone interact. energy: -1.121 local terms energy: -175.159379 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -236.181094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.181094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.181094 (E_RNA) where: Base-Base interactions energy: -92.091 where: short stacking energy: -82.714 Base-Backbone interact. energy: 0.184 local terms energy: -144.274975 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -5.884 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: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -201.189810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.189810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.189810 (E_RNA) where: Base-Base interactions energy: -81.270 where: short stacking energy: -62.790 Base-Backbone interact. energy: -1.109 local terms energy: -118.811406 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: 10.710 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: 441 Temperature: 1.350000 Total energy: -218.384700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.384700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.384700 (E_RNA) where: Base-Base interactions energy: -84.074 where: short stacking energy: -79.147 Base-Backbone interact. energy: -0.118 local terms energy: -134.191960 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -5.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -765.963749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.963749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.963749 (E_RNA) where: Base-Base interactions energy: -516.216 where: short stacking energy: -230.060 Base-Backbone interact. energy: -0.137 local terms energy: -249.611173 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -71.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -761.812031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.812031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.812031 (E_RNA) where: Base-Base interactions energy: -523.305 where: short stacking energy: -219.732 Base-Backbone interact. energy: -1.334 local terms energy: -237.173454 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -70.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -712.707503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.707503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.707503 (E_RNA) where: Base-Base interactions energy: -463.727 where: short stacking energy: -219.439 Base-Backbone interact. energy: -0.521 local terms energy: -248.458939 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -50.696 flat angles C4'-P-C4' energy: -48.962 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -69.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -717.099785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.099785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.099785 (E_RNA) where: Base-Base interactions energy: -488.352 where: short stacking energy: -213.509 Base-Backbone interact. energy: -1.588 local terms energy: -227.160591 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -64.326 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: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -618.394091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.394091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.394091 (E_RNA) where: Base-Base interactions energy: -416.553 where: short stacking energy: -185.444 Base-Backbone interact. energy: -0.340 local terms energy: -201.500599 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -54.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -522.316120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.316120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.316120 (E_RNA) where: Base-Base interactions energy: -328.854 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.725 local terms energy: -192.737569 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -378.095536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.095536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.095536 (E_RNA) where: Base-Base interactions energy: -214.928 where: short stacking energy: -111.464 Base-Backbone interact. energy: -0.274 local terms energy: -162.893740 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -234.932408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.932408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.932408 (E_RNA) where: Base-Base interactions energy: -99.197 where: short stacking energy: -83.162 Base-Backbone interact. energy: 0.592 local terms energy: -136.328340 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: 1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -216.528369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.528369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.528369 (E_RNA) where: Base-Base interactions energy: -93.995 where: short stacking energy: -73.507 Base-Backbone interact. energy: 1.568 local terms energy: -124.101425 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: 6.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -189.704992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.704992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.704992 (E_RNA) where: Base-Base interactions energy: -56.484 where: short stacking energy: -37.409 Base-Backbone interact. energy: -0.501 local terms energy: -132.719751 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: 10.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -777.165333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.165333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.165333 (E_RNA) where: Base-Base interactions energy: -521.321 where: short stacking energy: -236.652 Base-Backbone interact. energy: -1.305 local terms energy: -254.539103 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -77.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -747.919113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.919113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.919113 (E_RNA) where: Base-Base interactions energy: -510.321 where: short stacking energy: -223.731 Base-Backbone interact. energy: -2.277 local terms energy: -235.321094 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -66.595 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: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -693.482720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.482720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.482720 (E_RNA) where: Base-Base interactions energy: -441.816 where: short stacking energy: -215.058 Base-Backbone interact. energy: -0.366 local terms energy: -251.299940 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -70.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -716.208349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.208349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.208349 (E_RNA) where: Base-Base interactions energy: -481.879 where: short stacking energy: -212.180 Base-Backbone interact. energy: -0.455 local terms energy: -233.874527 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -49.899 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -33.941 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: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -615.219680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.219680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.219680 (E_RNA) where: Base-Base interactions energy: -400.843 where: short stacking energy: -183.314 Base-Backbone interact. energy: -1.363 local terms energy: -213.014166 where: bonds (distance) C4'-P energy: -50.831 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -56.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -541.700442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.700442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.700442 (E_RNA) where: Base-Base interactions energy: -343.896 where: short stacking energy: -170.978 Base-Backbone interact. energy: -1.047 local terms energy: -196.757723 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -363.806180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.806180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.806180 (E_RNA) where: Base-Base interactions energy: -206.460 where: short stacking energy: -121.022 Base-Backbone interact. energy: -0.103 local terms energy: -157.243322 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -25.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -261.504505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.504505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.504505 (E_RNA) where: Base-Base interactions energy: -127.130 where: short stacking energy: -89.015 Base-Backbone interact. energy: 1.777 local terms energy: -136.151400 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -0.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -219.190159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.190159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.190159 (E_RNA) where: Base-Base interactions energy: -86.331 where: short stacking energy: -67.692 Base-Backbone interact. energy: 1.948 local terms energy: -134.807500 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -20.892 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: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -189.388315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.388315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.388315 (E_RNA) where: Base-Base interactions energy: -66.715 where: short stacking energy: -53.539 Base-Backbone interact. energy: 0.713 local terms energy: -123.386877 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: 4.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -771.399384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.399384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.399384 (E_RNA) where: Base-Base interactions energy: -513.207 where: short stacking energy: -235.220 Base-Backbone interact. energy: -1.503 local terms energy: -256.689776 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -78.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -747.248516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.248516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.248516 (E_RNA) where: Base-Base interactions energy: -516.592 where: short stacking energy: -223.217 Base-Backbone interact. energy: -1.304 local terms energy: -229.352596 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -71.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -736.023544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.023544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.023544 (E_RNA) where: Base-Base interactions energy: -502.655 where: short stacking energy: -206.132 Base-Backbone interact. energy: -0.853 local terms energy: -232.515533 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -63.936 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: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -688.246409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.246409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.246409 (E_RNA) where: Base-Base interactions energy: -450.849 where: short stacking energy: -214.399 Base-Backbone interact. energy: -0.525 local terms energy: -236.872145 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -40.967 tors. eta vs tors. theta energy: -70.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -641.234621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.234621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.234621 (E_RNA) where: Base-Base interactions energy: -425.995 where: short stacking energy: -212.750 Base-Backbone interact. energy: -0.582 local terms energy: -214.657508 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -63.491 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: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -567.094888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.094888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.094888 (E_RNA) where: Base-Base interactions energy: -352.269 where: short stacking energy: -174.539 Base-Backbone interact. energy: -0.884 local terms energy: -213.942659 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -383.858159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.858159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.858159 (E_RNA) where: Base-Base interactions energy: -232.186 where: short stacking energy: -127.774 Base-Backbone interact. energy: -0.357 local terms energy: -151.315251 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -18.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -275.781778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.781778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.781778 (E_RNA) where: Base-Base interactions energy: -154.870 where: short stacking energy: -74.408 Base-Backbone interact. energy: -0.180 local terms energy: -120.732352 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -213.327723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.327723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.327723 (E_RNA) where: Base-Base interactions energy: -85.538 where: short stacking energy: -59.853 Base-Backbone interact. energy: 0.796 local terms energy: -128.585579 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: 6.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -221.287952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.287952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.287952 (E_RNA) where: Base-Base interactions energy: -65.049 where: short stacking energy: -61.555 Base-Backbone interact. energy: 0.560 local terms energy: -156.798834 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -30.303 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: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -788.477767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.477767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.477767 (E_RNA) where: Base-Base interactions energy: -528.874 where: short stacking energy: -238.962 Base-Backbone interact. energy: -1.623 local terms energy: -257.979922 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -54.189 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -78.679 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: 445 Temperature: 0.950000 Total energy: -759.029546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.029546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.029546 (E_RNA) where: Base-Base interactions energy: -514.418 where: short stacking energy: -230.311 Base-Backbone interact. energy: -1.209 local terms energy: -243.402962 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -73.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -724.677140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.677140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.677140 (E_RNA) where: Base-Base interactions energy: -504.310 where: short stacking energy: -218.168 Base-Backbone interact. energy: -0.150 local terms energy: -220.217416 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -59.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -677.165492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.165492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.165492 (E_RNA) where: Base-Base interactions energy: -452.672 where: short stacking energy: -211.963 Base-Backbone interact. energy: 1.586 local terms energy: -226.079932 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -70.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -626.659389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.659389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.659389 (E_RNA) where: Base-Base interactions energy: -412.622 where: short stacking energy: -205.590 Base-Backbone interact. energy: -0.795 local terms energy: -213.242336 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -64.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -572.687382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.687382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.687382 (E_RNA) where: Base-Base interactions energy: -377.853 where: short stacking energy: -175.686 Base-Backbone interact. energy: -0.082 local terms energy: -194.752035 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -364.163883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.163883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.163883 (E_RNA) where: Base-Base interactions energy: -206.495 where: short stacking energy: -120.653 Base-Backbone interact. energy: -2.101 local terms energy: -155.567626 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -19.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -285.416444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.416444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.416444 (E_RNA) where: Base-Base interactions energy: -143.845 where: short stacking energy: -94.167 Base-Backbone interact. energy: 0.382 local terms energy: -141.953951 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -9.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -203.617466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.617466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.617466 (E_RNA) where: Base-Base interactions energy: -67.743 where: short stacking energy: -58.442 Base-Backbone interact. energy: 0.248 local terms energy: -136.122892 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: 0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -206.604404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.604404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.604404 (E_RNA) where: Base-Base interactions energy: -75.148 where: short stacking energy: -66.369 Base-Backbone interact. energy: 0.238 local terms energy: -131.694424 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -3.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -783.601062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.601062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.601062 (E_RNA) where: Base-Base interactions energy: -534.465 where: short stacking energy: -238.479 Base-Backbone interact. energy: -0.735 local terms energy: -248.400691 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -76.153 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: 446 Temperature: 0.950000 Total energy: -762.465057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.465057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.465057 (E_RNA) where: Base-Base interactions energy: -522.455 where: short stacking energy: -236.712 Base-Backbone interact. energy: -2.223 local terms energy: -237.787206 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -66.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -722.269287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.269287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.269287 (E_RNA) where: Base-Base interactions energy: -490.250 where: short stacking energy: -206.773 Base-Backbone interact. energy: 0.733 local terms energy: -232.751711 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -65.293 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: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -676.352177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.352177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.352177 (E_RNA) where: Base-Base interactions energy: -449.892 where: short stacking energy: -186.497 Base-Backbone interact. energy: -0.427 local terms energy: -226.032979 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -57.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -617.734841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.734841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.734841 (E_RNA) where: Base-Base interactions energy: -399.596 where: short stacking energy: -201.917 Base-Backbone interact. energy: -0.186 local terms energy: -217.952462 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -59.191 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: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -533.244605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.244605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.244605 (E_RNA) where: Base-Base interactions energy: -335.885 where: short stacking energy: -164.172 Base-Backbone interact. energy: -1.176 local terms energy: -196.183191 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -47.813 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: 446 Temperature: 1.200000 Total energy: -329.806846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.806846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.806846 (E_RNA) where: Base-Base interactions energy: -172.018 where: short stacking energy: -91.704 Base-Backbone interact. energy: -2.803 local terms energy: -154.985925 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -18.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -285.035933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.035933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.035933 (E_RNA) where: Base-Base interactions energy: -146.395 where: short stacking energy: -96.829 Base-Backbone interact. energy: -0.392 local terms energy: -138.249237 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -10.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -210.699451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.699451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.699451 (E_RNA) where: Base-Base interactions energy: -76.284 where: short stacking energy: -53.222 Base-Backbone interact. energy: -0.208 local terms energy: -134.207426 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -188.797893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.797893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.797893 (E_RNA) where: Base-Base interactions energy: -64.998 where: short stacking energy: -54.907 Base-Backbone interact. energy: -0.203 local terms energy: -123.597187 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: 3.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -774.088411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.088411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.088411 (E_RNA) where: Base-Base interactions energy: -522.046 where: short stacking energy: -236.283 Base-Backbone interact. energy: -2.565 local terms energy: -249.477752 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -56.175 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -77.553 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: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -752.105541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.105541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.105541 (E_RNA) where: Base-Base interactions energy: -530.308 where: short stacking energy: -219.207 Base-Backbone interact. energy: -0.653 local terms energy: -221.144139 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -29.968 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: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -724.953816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.953816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.953816 (E_RNA) where: Base-Base interactions energy: -489.668 where: short stacking energy: -213.676 Base-Backbone interact. energy: -0.552 local terms energy: -234.734349 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -37.017 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: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -650.495852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.495852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.495852 (E_RNA) where: Base-Base interactions energy: -426.563 where: short stacking energy: -199.065 Base-Backbone interact. energy: 0.020 local terms energy: -223.952280 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -64.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -588.377015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.377015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.377015 (E_RNA) where: Base-Base interactions energy: -391.234 where: short stacking energy: -185.330 Base-Backbone interact. energy: 0.649 local terms energy: -197.792369 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -49.567 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: 447 Temperature: 1.150000 Total energy: -522.456486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.456486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.456486 (E_RNA) where: Base-Base interactions energy: -315.677 where: short stacking energy: -149.015 Base-Backbone interact. energy: 0.444 local terms energy: -207.224110 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -43.876 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: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -298.382821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.382821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.382821 (E_RNA) where: Base-Base interactions energy: -156.060 where: short stacking energy: -87.133 Base-Backbone interact. energy: 0.369 local terms energy: -142.692127 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -1.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -220.808233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.808233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.808233 (E_RNA) where: Base-Base interactions energy: -72.313 where: short stacking energy: -73.602 Base-Backbone interact. energy: -0.475 local terms energy: -148.020491 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -209.141375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.141375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.141375 (E_RNA) where: Base-Base interactions energy: -73.837 where: short stacking energy: -63.148 Base-Backbone interact. energy: -1.272 local terms energy: -134.032472 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: 2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -220.927658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.927658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.927658 (E_RNA) where: Base-Base interactions energy: -74.838 where: short stacking energy: -48.673 Base-Backbone interact. energy: -0.224 local terms energy: -145.865942 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -8.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -780.865257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.865257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.865257 (E_RNA) where: Base-Base interactions energy: -536.000 where: short stacking energy: -232.803 Base-Backbone interact. energy: -0.507 local terms energy: -244.358311 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -72.178 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: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -774.890673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.890673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.890673 (E_RNA) where: Base-Base interactions energy: -514.817 where: short stacking energy: -231.012 Base-Backbone interact. energy: 1.052 local terms energy: -261.125544 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -54.915 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -74.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -727.920807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.920807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.920807 (E_RNA) where: Base-Base interactions energy: -500.068 where: short stacking energy: -212.434 Base-Backbone interact. energy: -0.915 local terms energy: -226.938081 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -60.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -664.812673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.812673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.812673 (E_RNA) where: Base-Base interactions energy: -434.916 where: short stacking energy: -200.949 Base-Backbone interact. energy: -0.006 local terms energy: -229.890824 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -60.581 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: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -569.090259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.090259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.090259 (E_RNA) where: Base-Base interactions energy: -361.080 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.942 local terms energy: -207.068757 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -24.992 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: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -526.973511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.973511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.973511 (E_RNA) where: Base-Base interactions energy: -334.051 where: short stacking energy: -157.678 Base-Backbone interact. energy: 1.522 local terms energy: -194.444992 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -41.212 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: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -300.780168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.780168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.780168 (E_RNA) where: Base-Base interactions energy: -154.583 where: short stacking energy: -104.921 Base-Backbone interact. energy: -0.625 local terms energy: -145.572690 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -9.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -226.571744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.571744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.571744 (E_RNA) where: Base-Base interactions energy: -84.348 where: short stacking energy: -68.206 Base-Backbone interact. energy: -0.838 local terms energy: -141.384975 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -7.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -217.702904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.702904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.702904 (E_RNA) where: Base-Base interactions energy: -72.719 where: short stacking energy: -60.578 Base-Backbone interact. energy: -0.390 local terms energy: -144.593850 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -223.291392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.291392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.291392 (E_RNA) where: Base-Base interactions energy: -78.070 where: short stacking energy: -57.084 Base-Backbone interact. energy: 0.211 local terms energy: -145.432123 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -784.624587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.624587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.624587 (E_RNA) where: Base-Base interactions energy: -532.966 where: short stacking energy: -227.915 Base-Backbone interact. energy: -0.136 local terms energy: -251.522643 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -68.178 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: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -773.285979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.285979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.285979 (E_RNA) where: Base-Base interactions energy: -521.255 where: short stacking energy: -235.908 Base-Backbone interact. energy: -0.391 local terms energy: -251.640107 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -78.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -737.068100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.068100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.068100 (E_RNA) where: Base-Base interactions energy: -493.391 where: short stacking energy: -210.493 Base-Backbone interact. energy: -0.576 local terms energy: -243.100890 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -61.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -700.821574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.821574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.821574 (E_RNA) where: Base-Base interactions energy: -460.840 where: short stacking energy: -216.208 Base-Backbone interact. energy: -0.676 local terms energy: -239.305414 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -66.499 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: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -594.452115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.452115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.452115 (E_RNA) where: Base-Base interactions energy: -383.670 where: short stacking energy: -187.523 Base-Backbone interact. energy: -0.211 local terms energy: -210.571234 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -555.254733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.254733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.254733 (E_RNA) where: Base-Base interactions energy: -365.045 where: short stacking energy: -154.258 Base-Backbone interact. energy: 1.140 local terms energy: -191.349703 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -46.828 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: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -262.478174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.478174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.478174 (E_RNA) where: Base-Base interactions energy: -122.345 where: short stacking energy: -80.924 Base-Backbone interact. energy: 1.768 local terms energy: -141.901726 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: 0.933 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: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -218.534870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.534870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.534870 (E_RNA) where: Base-Base interactions energy: -75.912 where: short stacking energy: -74.305 Base-Backbone interact. energy: -0.653 local terms energy: -141.970244 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -3.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -207.940313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.940313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.940313 (E_RNA) where: Base-Base interactions energy: -71.880 where: short stacking energy: -58.069 Base-Backbone interact. energy: -0.213 local terms energy: -135.847868 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: 1.891 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: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -200.483008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.483008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.483008 (E_RNA) where: Base-Base interactions energy: -74.632 where: short stacking energy: -55.926 Base-Backbone interact. energy: -1.050 local terms energy: -124.800509 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: 7.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -786.935083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.935083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.935083 (E_RNA) where: Base-Base interactions energy: -530.004 where: short stacking energy: -244.082 Base-Backbone interact. energy: -0.527 local terms energy: -256.404375 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -57.356 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -75.405 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: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -756.414098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.414098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.414098 (E_RNA) where: Base-Base interactions energy: -521.621 where: short stacking energy: -218.741 Base-Backbone interact. energy: 0.865 local terms energy: -235.657511 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -32.794 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: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -738.239384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.239384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.239384 (E_RNA) where: Base-Base interactions energy: -506.466 where: short stacking energy: -229.854 Base-Backbone interact. energy: 0.009 local terms energy: -231.782631 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -56.174 flat angles P-C4'-P energy: -33.767 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: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -694.553333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.553333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.553333 (E_RNA) where: Base-Base interactions energy: -471.787 where: short stacking energy: -230.390 Base-Backbone interact. energy: -0.240 local terms energy: -222.526953 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -68.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -591.994806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.994806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.994806 (E_RNA) where: Base-Base interactions energy: -376.688 where: short stacking energy: -178.711 Base-Backbone interact. energy: 0.047 local terms energy: -215.353670 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -51.345 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: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -558.429488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.429488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.429488 (E_RNA) where: Base-Base interactions energy: -358.770 where: short stacking energy: -172.490 Base-Backbone interact. energy: -0.114 local terms energy: -199.545467 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -45.548 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: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -244.657734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.657734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.657734 (E_RNA) where: Base-Base interactions energy: -86.775 where: short stacking energy: -84.044 Base-Backbone interact. energy: -0.991 local terms energy: -156.891236 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -11.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -245.660701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.660701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.660701 (E_RNA) where: Base-Base interactions energy: -101.362 where: short stacking energy: -65.254 Base-Backbone interact. energy: 2.995 local terms energy: -147.293572 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -195.261500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.261500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.261500 (E_RNA) where: Base-Base interactions energy: -74.619 where: short stacking energy: -50.273 Base-Backbone interact. energy: -0.518 local terms energy: -120.124319 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: 3.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -201.373161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.373161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.373161 (E_RNA) where: Base-Base interactions energy: -76.529 where: short stacking energy: -69.085 Base-Backbone interact. energy: 0.326 local terms energy: -125.169989 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -773.185748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.185748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.185748 (E_RNA) where: Base-Base interactions energy: -515.932 where: short stacking energy: -228.756 Base-Backbone interact. energy: 0.174 local terms energy: -257.428363 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -55.398 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -77.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -736.952940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.952940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.952940 (E_RNA) where: Base-Base interactions energy: -497.340 where: short stacking energy: -203.148 Base-Backbone interact. energy: -0.591 local terms energy: -239.021795 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -57.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -718.082393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.082393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.082393 (E_RNA) where: Base-Base interactions energy: -501.627 where: short stacking energy: -204.837 Base-Backbone interact. energy: -0.717 local terms energy: -215.738228 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -61.726 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: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -689.984650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.984650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.984650 (E_RNA) where: Base-Base interactions energy: -457.682 where: short stacking energy: -224.444 Base-Backbone interact. energy: 1.818 local terms energy: -234.120069 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -66.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -573.542736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.542736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.542736 (E_RNA) where: Base-Base interactions energy: -362.006 where: short stacking energy: -175.134 Base-Backbone interact. energy: -0.297 local terms energy: -211.239683 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -568.893199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.893199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.893199 (E_RNA) where: Base-Base interactions energy: -366.445 where: short stacking energy: -176.075 Base-Backbone interact. energy: -0.015 local terms energy: -202.433187 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -52.417 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: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -251.893185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.893185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.893185 (E_RNA) where: Base-Base interactions energy: -85.786 where: short stacking energy: -81.826 Base-Backbone interact. energy: -0.511 local terms energy: -165.596309 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -5.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -230.863892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.863892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.863892 (E_RNA) where: Base-Base interactions energy: -93.042 where: short stacking energy: -62.248 Base-Backbone interact. energy: -0.760 local terms energy: -137.062606 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: 3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -207.409030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.409030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.409030 (E_RNA) where: Base-Base interactions energy: -62.404 where: short stacking energy: -56.004 Base-Backbone interact. energy: -0.393 local terms energy: -144.611441 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -186.135965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.135965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.135965 (E_RNA) where: Base-Base interactions energy: -65.382 where: short stacking energy: -52.605 Base-Backbone interact. energy: 2.135 local terms energy: -122.889555 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -4.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -781.315613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.315613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.315613 (E_RNA) where: Base-Base interactions energy: -515.899 where: short stacking energy: -243.461 Base-Backbone interact. energy: 0.121 local terms energy: -265.536681 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -43.482 tors. eta vs tors. theta energy: -74.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -745.385772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.385772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.385772 (E_RNA) where: Base-Base interactions energy: -512.157 where: short stacking energy: -207.059 Base-Backbone interact. energy: -1.589 local terms energy: -231.639687 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -57.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -722.231557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.231557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.231557 (E_RNA) where: Base-Base interactions energy: -491.058 where: short stacking energy: -215.522 Base-Backbone interact. energy: -1.085 local terms energy: -230.088644 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -67.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -704.764208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.764208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.764208 (E_RNA) where: Base-Base interactions energy: -455.946 where: short stacking energy: -214.763 Base-Backbone interact. energy: -0.687 local terms energy: -248.131039 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -40.343 tors. eta vs tors. theta energy: -71.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -583.414770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.414770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.414770 (E_RNA) where: Base-Base interactions energy: -390.433 where: short stacking energy: -171.231 Base-Backbone interact. energy: 0.538 local terms energy: -193.519692 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -54.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -538.486571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.486571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.486571 (E_RNA) where: Base-Base interactions energy: -354.785 where: short stacking energy: -152.914 Base-Backbone interact. energy: -0.736 local terms energy: -182.965519 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -258.885632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.885632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.885632 (E_RNA) where: Base-Base interactions energy: -123.837 where: short stacking energy: -99.658 Base-Backbone interact. energy: -1.167 local terms energy: -133.881097 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -16.162 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: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -213.977095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.977095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.977095 (E_RNA) where: Base-Base interactions energy: -80.876 where: short stacking energy: -76.323 Base-Backbone interact. energy: -0.711 local terms energy: -132.390251 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -216.695882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.695882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.695882 (E_RNA) where: Base-Base interactions energy: -76.490 where: short stacking energy: -62.188 Base-Backbone interact. energy: -1.607 local terms energy: -138.598647 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: 7.001 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: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -214.362372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.362372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.362372 (E_RNA) where: Base-Base interactions energy: -84.180 where: short stacking energy: -73.943 Base-Backbone interact. energy: 5.020 local terms energy: -135.201949 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -9.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -765.935601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.935601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.935601 (E_RNA) where: Base-Base interactions energy: -513.942 where: short stacking energy: -234.759 Base-Backbone interact. energy: -1.736 local terms energy: -250.257468 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -74.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -757.767884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.767884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.767884 (E_RNA) where: Base-Base interactions energy: -524.729 where: short stacking energy: -222.337 Base-Backbone interact. energy: 0.894 local terms energy: -233.933047 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -64.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -730.043981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.043981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.043981 (E_RNA) where: Base-Base interactions energy: -495.387 where: short stacking energy: -218.235 Base-Backbone interact. energy: 5.113 local terms energy: -239.769125 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -52.800 flat angles P-C4'-P energy: -35.250 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: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -655.831644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.831644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.831644 (E_RNA) where: Base-Base interactions energy: -437.696 where: short stacking energy: -198.715 Base-Backbone interact. energy: -0.277 local terms energy: -217.859217 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -57.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -568.337634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.337634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.337634 (E_RNA) where: Base-Base interactions energy: -363.335 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.193 local terms energy: -204.809951 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -537.579672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.579672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.579672 (E_RNA) where: Base-Base interactions energy: -339.879 where: short stacking energy: -168.637 Base-Backbone interact. energy: -1.533 local terms energy: -196.167096 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -25.336 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: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -257.579102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.579102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.579102 (E_RNA) where: Base-Base interactions energy: -103.897 where: short stacking energy: -80.663 Base-Backbone interact. energy: 1.116 local terms energy: -154.797851 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -12.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -238.094044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.094044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.094044 (E_RNA) where: Base-Base interactions energy: -96.407 where: short stacking energy: -86.321 Base-Backbone interact. energy: 0.488 local terms energy: -142.175072 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -13.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -214.244214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.244214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.244214 (E_RNA) where: Base-Base interactions energy: -87.149 where: short stacking energy: -84.641 Base-Backbone interact. energy: -1.168 local terms energy: -125.926921 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -1.603 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: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -208.875046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.875046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.875046 (E_RNA) where: Base-Base interactions energy: -65.078 where: short stacking energy: -62.503 Base-Backbone interact. energy: 3.138 local terms energy: -146.934586 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -11.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -794.835182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.835182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.835182 (E_RNA) where: Base-Base interactions energy: -533.679 where: short stacking energy: -243.195 Base-Backbone interact. energy: 0.194 local terms energy: -261.350168 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -77.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -764.688379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.688379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.688379 (E_RNA) where: Base-Base interactions energy: -521.404 where: short stacking energy: -234.037 Base-Backbone interact. energy: -1.907 local terms energy: -241.377668 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -29.595 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: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -724.339935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.339935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.339935 (E_RNA) where: Base-Base interactions energy: -504.008 where: short stacking energy: -212.150 Base-Backbone interact. energy: -0.357 local terms energy: -219.975167 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -62.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -646.621955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.621955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.621955 (E_RNA) where: Base-Base interactions energy: -426.165 where: short stacking energy: -196.716 Base-Backbone interact. energy: -1.162 local terms energy: -219.295017 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -30.984 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: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -595.194793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.194793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.194793 (E_RNA) where: Base-Base interactions energy: -392.942 where: short stacking energy: -185.956 Base-Backbone interact. energy: -0.149 local terms energy: -202.104148 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -514.456704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.456704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.456704 (E_RNA) where: Base-Base interactions energy: -330.985 where: short stacking energy: -144.471 Base-Backbone interact. energy: -1.247 local terms energy: -182.224682 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -268.073097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.073097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.073097 (E_RNA) where: Base-Base interactions energy: -112.106 where: short stacking energy: -95.621 Base-Backbone interact. energy: 0.185 local terms energy: -156.152794 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -15.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -232.850540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.850540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.850540 (E_RNA) where: Base-Base interactions energy: -93.617 where: short stacking energy: -81.049 Base-Backbone interact. energy: -0.883 local terms energy: -138.350318 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: 3.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -215.422218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.422218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.422218 (E_RNA) where: Base-Base interactions energy: -90.911 where: short stacking energy: -63.145 Base-Backbone interact. energy: 1.550 local terms energy: -126.062013 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: 3.171 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: 454 Temperature: 1.350000 Total energy: -184.237694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.237694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.237694 (E_RNA) where: Base-Base interactions energy: -59.805 where: short stacking energy: -49.439 Base-Backbone interact. energy: 0.143 local terms energy: -124.575429 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: 2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -789.968437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.968437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.968437 (E_RNA) where: Base-Base interactions energy: -534.188 where: short stacking energy: -232.528 Base-Backbone interact. energy: -0.695 local terms energy: -255.085117 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -76.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -747.591998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.591998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.591998 (E_RNA) where: Base-Base interactions energy: -495.751 where: short stacking energy: -203.842 Base-Backbone interact. energy: -1.124 local terms energy: -250.716957 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -42.727 tors. eta vs tors. theta energy: -57.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -730.242605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.242605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.242605 (E_RNA) where: Base-Base interactions energy: -502.948 where: short stacking energy: -212.003 Base-Backbone interact. energy: -1.338 local terms energy: -225.956271 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -63.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -656.782664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.782664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.782664 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -208.467 Base-Backbone interact. energy: 0.480 local terms energy: -217.669568 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -60.568 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: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -614.495001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.495001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.495001 (E_RNA) where: Base-Base interactions energy: -393.096 where: short stacking energy: -177.997 Base-Backbone interact. energy: -1.891 local terms energy: -219.507844 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -49.298 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: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -497.223763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.223763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.223763 (E_RNA) where: Base-Base interactions energy: -309.437 where: short stacking energy: -156.119 Base-Backbone interact. energy: 0.290 local terms energy: -188.076535 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -268.818873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.818873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.818873 (E_RNA) where: Base-Base interactions energy: -128.710 where: short stacking energy: -95.847 Base-Backbone interact. energy: 0.503 local terms energy: -140.611673 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -252.662830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.662830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.662830 (E_RNA) where: Base-Base interactions energy: -96.129 where: short stacking energy: -87.043 Base-Backbone interact. energy: -1.699 local terms energy: -154.835512 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -16.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -201.523097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.523097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.523097 (E_RNA) where: Base-Base interactions energy: -72.959 where: short stacking energy: -62.126 Base-Backbone interact. energy: -0.025 local terms energy: -128.538936 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: 1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -195.935637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.935637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.935637 (E_RNA) where: Base-Base interactions energy: -52.871 where: short stacking energy: -40.908 Base-Backbone interact. energy: -1.459 local terms energy: -141.605803 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: 5.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -777.266643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.266643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.266643 (E_RNA) where: Base-Base interactions energy: -547.602 where: short stacking energy: -221.219 Base-Backbone interact. energy: -1.386 local terms energy: -228.279593 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -30.402 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: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -761.776962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.776962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.776962 (E_RNA) where: Base-Base interactions energy: -513.216 where: short stacking energy: -217.315 Base-Backbone interact. energy: 0.036 local terms energy: -248.596483 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -63.354 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: 456 Temperature: 1.000000 Total energy: -744.210467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.210467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.210467 (E_RNA) where: Base-Base interactions energy: -507.251 where: short stacking energy: -219.918 Base-Backbone interact. energy: -4.715 local terms energy: -232.244061 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -63.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -643.140835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.140835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.140835 (E_RNA) where: Base-Base interactions energy: -420.408 where: short stacking energy: -195.225 Base-Backbone interact. energy: 1.960 local terms energy: -224.693564 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -59.097 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: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -599.212803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.212803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.212803 (E_RNA) where: Base-Base interactions energy: -384.401 where: short stacking energy: -177.865 Base-Backbone interact. energy: -0.806 local terms energy: -214.006371 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -60.025 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: 456 Temperature: 1.150000 Total energy: -522.641844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.641844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.641844 (E_RNA) where: Base-Base interactions energy: -319.569 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.833 local terms energy: -202.240114 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -299.471688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.471688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.471688 (E_RNA) where: Base-Base interactions energy: -156.051 where: short stacking energy: -94.999 Base-Backbone interact. energy: 0.666 local terms energy: -144.086394 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -9.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -242.246064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.246064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.246064 (E_RNA) where: Base-Base interactions energy: -84.088 where: short stacking energy: -51.335 Base-Backbone interact. energy: -0.059 local terms energy: -158.098781 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: 1.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -187.516069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.516069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.516069 (E_RNA) where: Base-Base interactions energy: -53.825 where: short stacking energy: -46.412 Base-Backbone interact. energy: 5.000 local terms energy: -138.691743 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: 8.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -193.469829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.469829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.469829 (E_RNA) where: Base-Base interactions energy: -81.334 where: short stacking energy: -69.761 Base-Backbone interact. energy: -0.251 local terms energy: -111.884803 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: 0.142 tors. eta vs tors. theta energy: -2.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -776.927869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.927869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.927869 (E_RNA) where: Base-Base interactions energy: -529.777 where: short stacking energy: -234.726 Base-Backbone interact. energy: -0.955 local terms energy: -246.195794 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -73.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -758.561212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.561212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.561212 (E_RNA) where: Base-Base interactions energy: -527.649 where: short stacking energy: -225.944 Base-Backbone interact. energy: -0.844 local terms energy: -230.067633 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -27.595 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: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -739.398754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.398754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.398754 (E_RNA) where: Base-Base interactions energy: -516.482 where: short stacking energy: -207.157 Base-Backbone interact. energy: -0.783 local terms energy: -222.133399 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -63.973 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: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -635.739344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.739344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.739344 (E_RNA) where: Base-Base interactions energy: -415.955 where: short stacking energy: -205.724 Base-Backbone interact. energy: -0.645 local terms energy: -219.139926 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -64.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -597.362661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.362661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.362661 (E_RNA) where: Base-Base interactions energy: -382.643 where: short stacking energy: -170.308 Base-Backbone interact. energy: -1.112 local terms energy: -213.607078 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -53.819 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: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -514.552756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.552756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.552756 (E_RNA) where: Base-Base interactions energy: -317.449 where: short stacking energy: -160.090 Base-Backbone interact. energy: -1.733 local terms energy: -195.371141 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -338.823562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.823562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.823562 (E_RNA) where: Base-Base interactions energy: -168.666 where: short stacking energy: -95.563 Base-Backbone interact. energy: -0.320 local terms energy: -169.838352 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -15.421 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: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -234.178351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.178351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.178351 (E_RNA) where: Base-Base interactions energy: -108.353 where: short stacking energy: -73.526 Base-Backbone interact. energy: 0.306 local terms energy: -126.131037 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -285.378745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.378745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.378745 (E_RNA) where: Base-Base interactions energy: -132.336 where: short stacking energy: -81.627 Base-Backbone interact. energy: -1.279 local terms energy: -151.763439 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -23.562 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: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -198.285136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.285136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.285136 (E_RNA) where: Base-Base interactions energy: -86.494 where: short stacking energy: -65.314 Base-Backbone interact. energy: -0.653 local terms energy: -111.138075 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: 3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -774.392234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.392234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.392234 (E_RNA) where: Base-Base interactions energy: -528.991 where: short stacking energy: -230.582 Base-Backbone interact. energy: -0.396 local terms energy: -245.005452 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -70.955 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: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -755.020368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.020368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.020368 (E_RNA) where: Base-Base interactions energy: -521.851 where: short stacking energy: -224.481 Base-Backbone interact. energy: -1.363 local terms energy: -231.806526 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -65.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -726.196445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.196445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.196445 (E_RNA) where: Base-Base interactions energy: -501.687 where: short stacking energy: -213.082 Base-Backbone interact. energy: -1.624 local terms energy: -222.885510 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -57.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -656.768875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.768875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.768875 (E_RNA) where: Base-Base interactions energy: -428.684 where: short stacking energy: -207.210 Base-Backbone interact. energy: -3.021 local terms energy: -225.063668 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -60.241 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: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -611.231509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.231509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.231509 (E_RNA) where: Base-Base interactions energy: -398.807 where: short stacking energy: -175.243 Base-Backbone interact. energy: -2.630 local terms energy: -209.794187 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -55.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -509.119697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.119697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.119697 (E_RNA) where: Base-Base interactions energy: -308.815 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.577 local terms energy: -199.727569 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -329.232813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.232813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.232813 (E_RNA) where: Base-Base interactions energy: -165.425 where: short stacking energy: -95.499 Base-Backbone interact. energy: -0.831 local terms energy: -162.976817 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -13.564 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: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -266.072019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.072019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.072019 (E_RNA) where: Base-Base interactions energy: -112.189 where: short stacking energy: -72.098 Base-Backbone interact. energy: -2.321 local terms energy: -151.562235 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -8.024 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: 458 Temperature: 1.300000 Total energy: -228.106697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.106697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.106697 (E_RNA) where: Base-Base interactions energy: -101.933 where: short stacking energy: -56.340 Base-Backbone interact. energy: 1.755 local terms energy: -127.928677 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: 6.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -260.198095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.198095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.198095 (E_RNA) where: Base-Base interactions energy: -134.256 where: short stacking energy: -84.520 Base-Backbone interact. energy: -0.984 local terms energy: -124.957628 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -12.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -776.642118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.642118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.642118 (E_RNA) where: Base-Base interactions energy: -522.611 where: short stacking energy: -239.031 Base-Backbone interact. energy: -1.046 local terms energy: -252.985182 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -73.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -735.767327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.767327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.767327 (E_RNA) where: Base-Base interactions energy: -501.709 where: short stacking energy: -208.568 Base-Backbone interact. energy: -2.809 local terms energy: -231.249106 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -59.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -741.917365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.917365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.917365 (E_RNA) where: Base-Base interactions energy: -516.404 where: short stacking energy: -219.580 Base-Backbone interact. energy: -1.335 local terms energy: -224.178036 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -61.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -678.644866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.644866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.644866 (E_RNA) where: Base-Base interactions energy: -444.436 where: short stacking energy: -223.640 Base-Backbone interact. energy: -1.022 local terms energy: -233.187357 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -65.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -574.141044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.141044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.141044 (E_RNA) where: Base-Base interactions energy: -363.098 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.661 local terms energy: -210.382755 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -494.695428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.695428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.695428 (E_RNA) where: Base-Base interactions energy: -290.151 where: short stacking energy: -149.016 Base-Backbone interact. energy: -1.907 local terms energy: -202.637633 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -364.081582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.081582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.081582 (E_RNA) where: Base-Base interactions energy: -210.654 where: short stacking energy: -112.517 Base-Backbone interact. energy: 0.386 local terms energy: -153.813127 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -19.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -235.418910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.418910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.418910 (E_RNA) where: Base-Base interactions energy: -93.122 where: short stacking energy: -74.507 Base-Backbone interact. energy: -1.137 local terms energy: -141.159869 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -236.193376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.193376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.193376 (E_RNA) where: Base-Base interactions energy: -115.335 where: short stacking energy: -74.001 Base-Backbone interact. energy: -0.991 local terms energy: -119.867215 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -1.913 tors. eta vs tors. theta energy: -5.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -187.304718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.304718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.304718 (E_RNA) where: Base-Base interactions energy: -65.867 where: short stacking energy: -48.884 Base-Backbone interact. energy: -1.030 local terms energy: -120.408120 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: 12.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -786.829693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.829693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.829693 (E_RNA) where: Base-Base interactions energy: -526.939 where: short stacking energy: -231.976 Base-Backbone interact. energy: -1.311 local terms energy: -258.578994 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -72.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -747.387829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.387829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.387829 (E_RNA) where: Base-Base interactions energy: -511.105 where: short stacking energy: -213.501 Base-Backbone interact. energy: -0.591 local terms energy: -235.692534 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -66.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -746.739577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.739577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.739577 (E_RNA) where: Base-Base interactions energy: -508.775 where: short stacking energy: -216.899 Base-Backbone interact. energy: 1.561 local terms energy: -239.525580 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -62.796 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: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -657.829006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.829006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.829006 (E_RNA) where: Base-Base interactions energy: -441.183 where: short stacking energy: -212.716 Base-Backbone interact. energy: -0.838 local terms energy: -215.808218 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -60.590 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: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -600.409902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.409902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.409902 (E_RNA) where: Base-Base interactions energy: -387.821 where: short stacking energy: -190.330 Base-Backbone interact. energy: 0.762 local terms energy: -213.350725 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -59.742 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: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -504.741666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.741666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.741666 (E_RNA) where: Base-Base interactions energy: -310.035 where: short stacking energy: -162.605 Base-Backbone interact. energy: 0.239 local terms energy: -194.945143 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -410.801519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.801519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.801519 (E_RNA) where: Base-Base interactions energy: -240.277 where: short stacking energy: -114.521 Base-Backbone interact. energy: -0.365 local terms energy: -170.159049 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -22.997 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: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -221.209430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.209430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.209430 (E_RNA) where: Base-Base interactions energy: -71.095 where: short stacking energy: -67.276 Base-Backbone interact. energy: 0.567 local terms energy: -150.681428 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: 1.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -199.119955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.119955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.119955 (E_RNA) where: Base-Base interactions energy: -70.144 where: short stacking energy: -61.226 Base-Backbone interact. energy: 1.700 local terms energy: -130.675960 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -0.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -197.848064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.848064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.848064 (E_RNA) where: Base-Base interactions energy: -68.583 where: short stacking energy: -63.274 Base-Backbone interact. energy: 1.455 local terms energy: -130.720209 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: 0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -793.476017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.476017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.476017 (E_RNA) where: Base-Base interactions energy: -536.479 where: short stacking energy: -239.027 Base-Backbone interact. energy: -0.119 local terms energy: -256.877582 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -73.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -757.354363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.354363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.354363 (E_RNA) where: Base-Base interactions energy: -515.878 where: short stacking energy: -228.905 Base-Backbone interact. energy: -1.385 local terms energy: -240.091272 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -72.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -740.149229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.149229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.149229 (E_RNA) where: Base-Base interactions energy: -495.176 where: short stacking energy: -224.770 Base-Backbone interact. energy: -0.652 local terms energy: -244.321760 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -65.780 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: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -608.501073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.501073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.501073 (E_RNA) where: Base-Base interactions energy: -390.327 where: short stacking energy: -160.909 Base-Backbone interact. energy: -1.152 local terms energy: -217.021415 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -649.944338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.944338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.944338 (E_RNA) where: Base-Base interactions energy: -427.011 where: short stacking energy: -204.627 Base-Backbone interact. energy: -1.030 local terms energy: -221.902492 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -62.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -490.599199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.599199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.599199 (E_RNA) where: Base-Base interactions energy: -296.807 where: short stacking energy: -145.418 Base-Backbone interact. energy: 0.240 local terms energy: -194.032801 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -34.131 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: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -373.789678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.789678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.789678 (E_RNA) where: Base-Base interactions energy: -202.211 where: short stacking energy: -103.173 Base-Backbone interact. energy: -0.815 local terms energy: -170.764241 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -25.588 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: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -225.631242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.631242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.631242 (E_RNA) where: Base-Base interactions energy: -86.713 where: short stacking energy: -61.270 Base-Backbone interact. energy: -1.359 local terms energy: -137.559049 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: 4.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -205.643958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.643958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.643958 (E_RNA) where: Base-Base interactions energy: -63.668 where: short stacking energy: -54.420 Base-Backbone interact. energy: 1.282 local terms energy: -143.257281 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -242.132369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.132369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.132369 (E_RNA) where: Base-Base interactions energy: -107.124 where: short stacking energy: -62.305 Base-Backbone interact. energy: -1.333 local terms energy: -133.676219 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: 6.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -766.371683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.371683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.371683 (E_RNA) where: Base-Base interactions energy: -512.262 where: short stacking energy: -230.390 Base-Backbone interact. energy: -2.417 local terms energy: -251.692864 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -73.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -763.587572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.587572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.587572 (E_RNA) where: Base-Base interactions energy: -531.699 where: short stacking energy: -224.433 Base-Backbone interact. energy: -0.964 local terms energy: -230.924861 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -48.872 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -74.884 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: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -727.923120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.923120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.923120 (E_RNA) where: Base-Base interactions energy: -494.843 where: short stacking energy: -216.642 Base-Backbone interact. energy: -1.055 local terms energy: -232.025864 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -63.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -635.515958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.515958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.515958 (E_RNA) where: Base-Base interactions energy: -420.163 where: short stacking energy: -195.927 Base-Backbone interact. energy: -1.103 local terms energy: -214.249966 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -53.297 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: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -637.330959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.330959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.330959 (E_RNA) where: Base-Base interactions energy: -412.331 where: short stacking energy: -215.111 Base-Backbone interact. energy: 0.194 local terms energy: -225.193706 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -62.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -496.080944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.080944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.080944 (E_RNA) where: Base-Base interactions energy: -308.490 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.037 local terms energy: -187.553742 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -38.776 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: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -354.439389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.439389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.439389 (E_RNA) where: Base-Base interactions energy: -196.677 where: short stacking energy: -107.405 Base-Backbone interact. energy: -2.008 local terms energy: -155.753863 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -219.981743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.981743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.981743 (E_RNA) where: Base-Base interactions energy: -62.046 where: short stacking energy: -58.589 Base-Backbone interact. energy: -0.447 local terms energy: -157.488494 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -1.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -237.669779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.669779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.669779 (E_RNA) where: Base-Base interactions energy: -96.291 where: short stacking energy: -72.107 Base-Backbone interact. energy: 0.376 local terms energy: -141.755034 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -6.907 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: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -206.791764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.791764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.791764 (E_RNA) where: Base-Base interactions energy: -78.801 where: short stacking energy: -67.722 Base-Backbone interact. energy: 1.768 local terms energy: -129.758857 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -5.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -778.818158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.818158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.818158 (E_RNA) where: Base-Base interactions energy: -527.387 where: short stacking energy: -241.904 Base-Backbone interact. energy: -0.932 local terms energy: -250.499204 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -79.287 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: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -758.134752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.134752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.134752 (E_RNA) where: Base-Base interactions energy: -526.985 where: short stacking energy: -217.890 Base-Backbone interact. energy: -0.526 local terms energy: -230.623819 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -64.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -736.359989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.359989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.359989 (E_RNA) where: Base-Base interactions energy: -509.249 where: short stacking energy: -222.979 Base-Backbone interact. energy: -0.844 local terms energy: -226.266780 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -21.868 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: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -670.904330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.904330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.904330 (E_RNA) where: Base-Base interactions energy: -439.499 where: short stacking energy: -210.965 Base-Backbone interact. energy: -0.762 local terms energy: -230.644277 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -58.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -600.415758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.415758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.415758 (E_RNA) where: Base-Base interactions energy: -397.643 where: short stacking energy: -178.293 Base-Backbone interact. energy: -1.752 local terms energy: -201.020817 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -26.012 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: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -438.497899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.497899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.497899 (E_RNA) where: Base-Base interactions energy: -254.523 where: short stacking energy: -135.715 Base-Backbone interact. energy: -0.576 local terms energy: -183.398577 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -364.270092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.270092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.270092 (E_RNA) where: Base-Base interactions energy: -209.276 where: short stacking energy: -99.169 Base-Backbone interact. energy: -0.924 local terms energy: -154.070527 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -223.145440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.145440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.145440 (E_RNA) where: Base-Base interactions energy: -82.235 where: short stacking energy: -71.990 Base-Backbone interact. energy: -0.741 local terms energy: -140.169309 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -7.504 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: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -207.917053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.917053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.917053 (E_RNA) where: Base-Base interactions energy: -73.078 where: short stacking energy: -63.193 Base-Backbone interact. energy: -1.001 local terms energy: -133.838261 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -190.236373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.236373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.236373 (E_RNA) where: Base-Base interactions energy: -60.296 where: short stacking energy: -47.188 Base-Backbone interact. energy: -0.711 local terms energy: -129.229418 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: 5.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -785.265036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.265036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.265036 (E_RNA) where: Base-Base interactions energy: -526.515 where: short stacking energy: -243.354 Base-Backbone interact. energy: -0.691 local terms energy: -258.059681 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -75.709 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: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -763.680783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.680783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.680783 (E_RNA) where: Base-Base interactions energy: -524.480 where: short stacking energy: -234.590 Base-Backbone interact. energy: -0.511 local terms energy: -238.689885 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -64.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -724.359295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.359295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.359295 (E_RNA) where: Base-Base interactions energy: -510.000 where: short stacking energy: -209.515 Base-Backbone interact. energy: -0.120 local terms energy: -214.239260 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -59.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -682.738533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.738533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.738533 (E_RNA) where: Base-Base interactions energy: -449.973 where: short stacking energy: -219.587 Base-Backbone interact. energy: -0.178 local terms energy: -232.587431 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -68.701 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: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -601.542803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.542803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.542803 (E_RNA) where: Base-Base interactions energy: -393.938 where: short stacking energy: -187.860 Base-Backbone interact. energy: -0.064 local terms energy: -207.540723 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -56.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -464.915467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.915467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.915467 (E_RNA) where: Base-Base interactions energy: -292.734 where: short stacking energy: -128.384 Base-Backbone interact. energy: 1.148 local terms energy: -173.329213 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -24.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -370.811239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.811239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.811239 (E_RNA) where: Base-Base interactions energy: -215.416 where: short stacking energy: -94.950 Base-Backbone interact. energy: -0.393 local terms energy: -155.003078 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -7.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -243.617537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.617537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.617537 (E_RNA) where: Base-Base interactions energy: -100.954 where: short stacking energy: -64.197 Base-Backbone interact. energy: -1.142 local terms energy: -141.520819 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: 1.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -217.702376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.702376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.702376 (E_RNA) where: Base-Base interactions energy: -83.696 where: short stacking energy: -67.582 Base-Backbone interact. energy: 0.210 local terms energy: -134.216474 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -3.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -198.644893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.644893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.644893 (E_RNA) where: Base-Base interactions energy: -89.054 where: short stacking energy: -65.949 Base-Backbone interact. energy: -0.173 local terms energy: -109.418042 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: 5.483 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: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -756.454807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.454807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.454807 (E_RNA) where: Base-Base interactions energy: -514.074 where: short stacking energy: -224.457 Base-Backbone interact. energy: -0.126 local terms energy: -242.254858 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -75.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -737.816943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.816943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.816943 (E_RNA) where: Base-Base interactions energy: -495.877 where: short stacking energy: -226.916 Base-Backbone interact. energy: -1.581 local terms energy: -240.359291 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -67.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -737.571099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.571099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.571099 (E_RNA) where: Base-Base interactions energy: -522.400 where: short stacking energy: -230.870 Base-Backbone interact. energy: 5.599 local terms energy: -220.769793 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -61.861 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: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -655.899641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.899641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.899641 (E_RNA) where: Base-Base interactions energy: -437.215 where: short stacking energy: -211.174 Base-Backbone interact. energy: 0.706 local terms energy: -219.390847 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -68.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -595.291508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.291508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.291508 (E_RNA) where: Base-Base interactions energy: -389.764 where: short stacking energy: -188.172 Base-Backbone interact. energy: -2.052 local terms energy: -203.475839 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -450.121842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.121842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.121842 (E_RNA) where: Base-Base interactions energy: -293.112 where: short stacking energy: -134.457 Base-Backbone interact. energy: -0.759 local terms energy: -156.249946 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -351.461641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.461641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.461641 (E_RNA) where: Base-Base interactions energy: -192.552 where: short stacking energy: -111.631 Base-Backbone interact. energy: -0.341 local terms energy: -158.568721 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -12.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -281.443951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.443951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.443951 (E_RNA) where: Base-Base interactions energy: -138.476 where: short stacking energy: -80.687 Base-Backbone interact. energy: 0.582 local terms energy: -143.550310 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: 0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -210.814824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.814824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.814824 (E_RNA) where: Base-Base interactions energy: -98.069 where: short stacking energy: -65.893 Base-Backbone interact. energy: 5.398 local terms energy: -118.143053 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: 4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -208.151022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.151022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.151022 (E_RNA) where: Base-Base interactions energy: -73.736 where: short stacking energy: -63.334 Base-Backbone interact. energy: -0.533 local terms energy: -133.882160 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -0.348 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: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -774.813359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.813359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.813359 (E_RNA) where: Base-Base interactions energy: -523.577 where: short stacking energy: -241.235 Base-Backbone interact. energy: -1.285 local terms energy: -249.951440 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -74.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -733.541474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.541474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.541474 (E_RNA) where: Base-Base interactions energy: -492.672 where: short stacking energy: -220.998 Base-Backbone interact. energy: -0.017 local terms energy: -240.852090 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -63.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -752.633066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.633066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.633066 (E_RNA) where: Base-Base interactions energy: -503.779 where: short stacking energy: -223.438 Base-Backbone interact. energy: -0.983 local terms energy: -247.870718 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -68.745 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: 466 Temperature: 1.050000 Total energy: -660.488766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.488766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.488766 (E_RNA) where: Base-Base interactions energy: -426.830 where: short stacking energy: -207.688 Base-Backbone interact. energy: 1.188 local terms energy: -234.846837 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -39.095 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: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -595.661699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.661699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.661699 (E_RNA) where: Base-Base interactions energy: -404.309 where: short stacking energy: -178.949 Base-Backbone interact. energy: 0.164 local terms energy: -191.516426 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -455.583969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.583969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.583969 (E_RNA) where: Base-Base interactions energy: -274.850 where: short stacking energy: -132.054 Base-Backbone interact. energy: 0.045 local terms energy: -180.779299 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -30.940 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: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -344.628916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.628916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.628916 (E_RNA) where: Base-Base interactions energy: -176.773 where: short stacking energy: -94.129 Base-Backbone interact. energy: -0.956 local terms energy: -166.899910 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -16.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -229.612665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.612665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.612665 (E_RNA) where: Base-Base interactions energy: -86.128 where: short stacking energy: -61.680 Base-Backbone interact. energy: -2.471 local terms energy: -141.013972 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: 1.375 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: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -206.385988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.385988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.385988 (E_RNA) where: Base-Base interactions energy: -79.311 where: short stacking energy: -57.672 Base-Backbone interact. energy: 1.874 local terms energy: -128.949169 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -26.606 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: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -212.630526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.630526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.630526 (E_RNA) where: Base-Base interactions energy: -77.454 where: short stacking energy: -58.251 Base-Backbone interact. energy: -1.431 local terms energy: -133.746177 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: 1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -773.301158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.301158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.301158 (E_RNA) where: Base-Base interactions energy: -516.339 where: short stacking energy: -241.038 Base-Backbone interact. energy: -0.823 local terms energy: -256.138806 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -75.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -763.308212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.308212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.308212 (E_RNA) where: Base-Base interactions energy: -521.206 where: short stacking energy: -216.750 Base-Backbone interact. energy: -0.091 local terms energy: -242.010725 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -66.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -718.354290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.354290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.354290 (E_RNA) where: Base-Base interactions energy: -497.660 where: short stacking energy: -208.937 Base-Backbone interact. energy: 1.045 local terms energy: -221.739137 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -65.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -645.475313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.475313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.475313 (E_RNA) where: Base-Base interactions energy: -421.967 where: short stacking energy: -192.310 Base-Backbone interact. energy: -0.813 local terms energy: -222.695366 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -26.968 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: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -586.346030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.346030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.346030 (E_RNA) where: Base-Base interactions energy: -369.605 where: short stacking energy: -171.201 Base-Backbone interact. energy: -0.487 local terms energy: -216.253919 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -44.915 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: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -425.901236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.901236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.901236 (E_RNA) where: Base-Base interactions energy: -254.072 where: short stacking energy: -132.228 Base-Backbone interact. energy: 0.527 local terms energy: -172.356542 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -26.650 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: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -354.658460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.658460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.658460 (E_RNA) where: Base-Base interactions energy: -196.276 where: short stacking energy: -102.563 Base-Backbone interact. energy: -1.018 local terms energy: -157.364556 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -243.656872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.656872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.656872 (E_RNA) where: Base-Base interactions energy: -110.483 where: short stacking energy: -89.529 Base-Backbone interact. energy: 1.568 local terms energy: -134.742405 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -15.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -217.812266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.812266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.812266 (E_RNA) where: Base-Base interactions energy: -75.275 where: short stacking energy: -69.881 Base-Backbone interact. energy: -0.451 local terms energy: -142.086393 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -17.202 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: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -186.577218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.577218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.577218 (E_RNA) where: Base-Base interactions energy: -61.147 where: short stacking energy: -47.657 Base-Backbone interact. energy: 0.726 local terms energy: -126.155527 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: 5.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -779.319502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.319502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.319502 (E_RNA) where: Base-Base interactions energy: -532.017 where: short stacking energy: -219.893 Base-Backbone interact. energy: -1.453 local terms energy: -245.849846 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -65.449 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: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -764.616397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.616397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.616397 (E_RNA) where: Base-Base interactions energy: -505.699 where: short stacking energy: -232.390 Base-Backbone interact. energy: 2.364 local terms energy: -261.281197 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -71.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -741.337022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.337022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.337022 (E_RNA) where: Base-Base interactions energy: -506.371 where: short stacking energy: -227.398 Base-Backbone interact. energy: -2.150 local terms energy: -232.816764 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -64.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -666.536712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.536712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.536712 (E_RNA) where: Base-Base interactions energy: -434.255 where: short stacking energy: -217.106 Base-Backbone interact. energy: -1.229 local terms energy: -231.052589 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -65.656 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: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -598.350716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.350716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.350716 (E_RNA) where: Base-Base interactions energy: -393.479 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.803 local terms energy: -204.069294 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -456.062467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.062467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.062467 (E_RNA) where: Base-Base interactions energy: -278.017 where: short stacking energy: -144.641 Base-Backbone interact. energy: -1.342 local terms energy: -176.702977 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -245.845628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.845628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.845628 (E_RNA) where: Base-Base interactions energy: -101.533 where: short stacking energy: -81.156 Base-Backbone interact. energy: -0.756 local terms energy: -143.556102 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -4.414 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: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -228.847440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.847440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.847440 (E_RNA) where: Base-Base interactions energy: -95.202 where: short stacking energy: -61.583 Base-Backbone interact. energy: 4.037 local terms energy: -137.682580 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -4.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -207.214053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.214053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.214053 (E_RNA) where: Base-Base interactions energy: -85.441 where: short stacking energy: -61.585 Base-Backbone interact. energy: -1.126 local terms energy: -120.646640 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: 5.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -206.585323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.585323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.585323 (E_RNA) where: Base-Base interactions energy: -79.010 where: short stacking energy: -68.436 Base-Backbone interact. energy: 2.194 local terms energy: -129.768968 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -21.401 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: 469 Temperature: 0.900000 Total energy: -782.609212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.609212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.609212 (E_RNA) where: Base-Base interactions energy: -545.050 where: short stacking energy: -221.008 Base-Backbone interact. energy: -1.884 local terms energy: -235.674742 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -67.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -736.484484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.484484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.484484 (E_RNA) where: Base-Base interactions energy: -501.050 where: short stacking energy: -224.088 Base-Backbone interact. energy: -1.885 local terms energy: -233.549056 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -66.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -723.107432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.107432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.107432 (E_RNA) where: Base-Base interactions energy: -498.133 where: short stacking energy: -215.032 Base-Backbone interact. energy: -0.862 local terms energy: -224.112380 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -34.319 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: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -677.448492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.448492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.448492 (E_RNA) where: Base-Base interactions energy: -453.526 where: short stacking energy: -214.522 Base-Backbone interact. energy: -0.650 local terms energy: -223.273064 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -62.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -609.974835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.974835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.974835 (E_RNA) where: Base-Base interactions energy: -395.086 where: short stacking energy: -180.537 Base-Backbone interact. energy: -1.136 local terms energy: -213.753439 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -56.355 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: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -525.016922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.016922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.016922 (E_RNA) where: Base-Base interactions energy: -332.305 where: short stacking energy: -161.829 Base-Backbone interact. energy: -0.670 local terms energy: -192.041391 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -280.907188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.907188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.907188 (E_RNA) where: Base-Base interactions energy: -129.168 where: short stacking energy: -82.668 Base-Backbone interact. energy: -0.062 local terms energy: -151.677365 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -6.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -246.465209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.465209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.465209 (E_RNA) where: Base-Base interactions energy: -120.718 where: short stacking energy: -81.699 Base-Backbone interact. energy: -1.300 local terms energy: -124.447055 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -3.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -218.145330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.145330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.145330 (E_RNA) where: Base-Base interactions energy: -90.478 where: short stacking energy: -71.504 Base-Backbone interact. energy: 0.715 local terms energy: -128.382528 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -192.412378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.412378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.412378 (E_RNA) where: Base-Base interactions energy: -81.640 where: short stacking energy: -65.108 Base-Backbone interact. energy: 2.233 local terms energy: -113.005444 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: 2.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -791.162031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.162031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.162031 (E_RNA) where: Base-Base interactions energy: -544.988 where: short stacking energy: -217.593 Base-Backbone interact. energy: -1.305 local terms energy: -244.868617 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -64.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -756.956480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.956480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.956480 (E_RNA) where: Base-Base interactions energy: -499.920 where: short stacking energy: -231.214 Base-Backbone interact. energy: 0.328 local terms energy: -257.364306 where: bonds (distance) C4'-P energy: -50.431 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -55.981 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -74.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -697.429053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.429053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.429053 (E_RNA) where: Base-Base interactions energy: -468.755 where: short stacking energy: -222.209 Base-Backbone interact. energy: -0.752 local terms energy: -227.921892 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -70.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -707.434224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.434224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.434224 (E_RNA) where: Base-Base interactions energy: -472.899 where: short stacking energy: -201.003 Base-Backbone interact. energy: 0.689 local terms energy: -235.224371 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -63.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -617.261263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.261263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.261263 (E_RNA) where: Base-Base interactions energy: -401.151 where: short stacking energy: -180.627 Base-Backbone interact. energy: -0.814 local terms energy: -215.295981 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -38.311 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: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -515.821783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.821783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.821783 (E_RNA) where: Base-Base interactions energy: -320.040 where: short stacking energy: -144.819 Base-Backbone interact. energy: -0.519 local terms energy: -195.262723 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -33.893 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: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -254.648681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.648681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.648681 (E_RNA) where: Base-Base interactions energy: -93.818 where: short stacking energy: -66.875 Base-Backbone interact. energy: -2.072 local terms energy: -158.758299 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -2.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -221.321451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.321451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.321451 (E_RNA) where: Base-Base interactions energy: -87.273 where: short stacking energy: -62.075 Base-Backbone interact. energy: -2.067 local terms energy: -131.981590 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: 4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -208.702600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.702600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.702600 (E_RNA) where: Base-Base interactions energy: -72.898 where: short stacking energy: -64.651 Base-Backbone interact. energy: 1.665 local terms energy: -137.469674 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -5.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -211.915706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.915706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.915706 (E_RNA) where: Base-Base interactions energy: -78.210 where: short stacking energy: -58.532 Base-Backbone interact. energy: -0.593 local terms energy: -133.113500 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: 0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -770.918344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.918344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.918344 (E_RNA) where: Base-Base interactions energy: -525.266 where: short stacking energy: -222.558 Base-Backbone interact. energy: -0.237 local terms energy: -245.415245 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -66.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -751.884252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.884252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.884252 (E_RNA) where: Base-Base interactions energy: -508.930 where: short stacking energy: -222.612 Base-Backbone interact. energy: -0.651 local terms energy: -242.303058 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -67.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -713.392274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.392274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.392274 (E_RNA) where: Base-Base interactions energy: -477.996 where: short stacking energy: -217.907 Base-Backbone interact. energy: -0.554 local terms energy: -234.842359 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -67.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -721.527087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.527087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.527087 (E_RNA) where: Base-Base interactions energy: -501.996 where: short stacking energy: -216.985 Base-Backbone interact. energy: -2.265 local terms energy: -217.265555 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -66.858 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: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -619.941321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.941321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.941321 (E_RNA) where: Base-Base interactions energy: -411.894 where: short stacking energy: -174.534 Base-Backbone interact. energy: 0.147 local terms energy: -208.194393 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -550.905055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.905055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.905055 (E_RNA) where: Base-Base interactions energy: -357.806 where: short stacking energy: -166.523 Base-Backbone interact. energy: -1.508 local terms energy: -191.591178 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -45.678 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: 471 Temperature: 1.200000 Total energy: -254.810976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.810976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.810976 (E_RNA) where: Base-Base interactions energy: -120.652 where: short stacking energy: -75.603 Base-Backbone interact. energy: 0.008 local terms energy: -134.166462 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -0.889 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: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -246.903144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.903144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.903144 (E_RNA) where: Base-Base interactions energy: -93.705 where: short stacking energy: -68.565 Base-Backbone interact. energy: -1.550 local terms energy: -151.648661 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -0.492 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: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -236.832702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.832702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.832702 (E_RNA) where: Base-Base interactions energy: -81.160 where: short stacking energy: -69.620 Base-Backbone interact. energy: -0.612 local terms energy: -155.060242 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -0.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -201.451552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.451552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.451552 (E_RNA) where: Base-Base interactions energy: -65.825 where: short stacking energy: -65.391 Base-Backbone interact. energy: -1.079 local terms energy: -134.547624 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: 0.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -775.372426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.372426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.372426 (E_RNA) where: Base-Base interactions energy: -531.366 where: short stacking energy: -234.732 Base-Backbone interact. energy: -1.881 local terms energy: -242.126271 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -67.624 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: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -764.307348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.307348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.307348 (E_RNA) where: Base-Base interactions energy: -520.964 where: short stacking energy: -232.105 Base-Backbone interact. energy: 0.866 local terms energy: -244.209638 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -69.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -701.134621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.134621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.134621 (E_RNA) where: Base-Base interactions energy: -461.638 where: short stacking energy: -225.759 Base-Backbone interact. energy: -0.569 local terms energy: -238.928310 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -70.669 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: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -705.397364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.397364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.397364 (E_RNA) where: Base-Base interactions energy: -485.854 where: short stacking energy: -221.634 Base-Backbone interact. energy: 0.849 local terms energy: -220.392516 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -65.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -595.840140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.840140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.840140 (E_RNA) where: Base-Base interactions energy: -382.980 where: short stacking energy: -175.548 Base-Backbone interact. energy: -0.644 local terms energy: -212.215790 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -543.278898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.278898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.278898 (E_RNA) where: Base-Base interactions energy: -357.071 where: short stacking energy: -169.650 Base-Backbone interact. energy: 0.606 local terms energy: -186.813630 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -280.741748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.741748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.741748 (E_RNA) where: Base-Base interactions energy: -118.873 where: short stacking energy: -72.511 Base-Backbone interact. energy: -0.632 local terms energy: -161.236423 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -13.613 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: 472 Temperature: 1.250000 Total energy: -237.614518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.614518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.614518 (E_RNA) where: Base-Base interactions energy: -77.884 where: short stacking energy: -73.119 Base-Backbone interact. energy: 1.371 local terms energy: -161.100989 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -17.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -240.982312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.982312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.982312 (E_RNA) where: Base-Base interactions energy: -97.108 where: short stacking energy: -83.540 Base-Backbone interact. energy: -0.849 local terms energy: -143.026038 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -20.751 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: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -190.138707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.138707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.138707 (E_RNA) where: Base-Base interactions energy: -64.062 where: short stacking energy: -64.062 Base-Backbone interact. energy: 1.177 local terms energy: -127.253561 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: 4.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -760.942785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.942785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.942785 (E_RNA) where: Base-Base interactions energy: -515.653 where: short stacking energy: -216.168 Base-Backbone interact. energy: 0.371 local terms energy: -245.660174 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -62.385 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: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -763.982327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.982327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.982327 (E_RNA) where: Base-Base interactions energy: -512.192 where: short stacking energy: -230.514 Base-Backbone interact. energy: -0.849 local terms energy: -250.941054 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -72.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -701.195735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.195735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.195735 (E_RNA) where: Base-Base interactions energy: -461.600 where: short stacking energy: -207.275 Base-Backbone interact. energy: 1.360 local terms energy: -240.956013 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -63.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -705.478321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.478321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.478321 (E_RNA) where: Base-Base interactions energy: -488.431 where: short stacking energy: -201.999 Base-Backbone interact. energy: -1.396 local terms energy: -215.651713 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -65.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -582.407613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.407613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.407613 (E_RNA) where: Base-Base interactions energy: -370.547 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.232 local terms energy: -211.628275 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -54.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -563.445007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.445007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.445007 (E_RNA) where: Base-Base interactions energy: -353.633 where: short stacking energy: -153.740 Base-Backbone interact. energy: -2.870 local terms energy: -206.942674 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -258.301163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.301163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.301163 (E_RNA) where: Base-Base interactions energy: -104.283 where: short stacking energy: -57.775 Base-Backbone interact. energy: -1.639 local terms energy: -152.379788 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -1.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -219.656458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.656458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.656458 (E_RNA) where: Base-Base interactions energy: -75.355 where: short stacking energy: -74.754 Base-Backbone interact. energy: -0.136 local terms energy: -144.165697 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -240.126667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.126667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.126667 (E_RNA) where: Base-Base interactions energy: -97.428 where: short stacking energy: -83.442 Base-Backbone interact. energy: 1.201 local terms energy: -143.899816 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -5.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -195.657517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.657517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.657517 (E_RNA) where: Base-Base interactions energy: -69.830 where: short stacking energy: -61.857 Base-Backbone interact. energy: 1.451 local terms energy: -127.278891 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -2.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -755.013222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.013222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.013222 (E_RNA) where: Base-Base interactions energy: -513.432 where: short stacking energy: -209.388 Base-Backbone interact. energy: -0.398 local terms energy: -241.183195 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -51.650 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -32.529 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: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -755.240685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.240685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.240685 (E_RNA) where: Base-Base interactions energy: -516.844 where: short stacking energy: -224.366 Base-Backbone interact. energy: -0.636 local terms energy: -237.761434 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -40.921 tors. eta vs tors. theta energy: -72.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -701.748653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.748653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.748653 (E_RNA) where: Base-Base interactions energy: -481.847 where: short stacking energy: -206.038 Base-Backbone interact. energy: -0.742 local terms energy: -219.159484 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -47.081 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -62.265 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: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -700.530220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.530220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.530220 (E_RNA) where: Base-Base interactions energy: -494.305 where: short stacking energy: -225.562 Base-Backbone interact. energy: -2.355 local terms energy: -203.869697 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -27.336 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: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -576.745127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.745127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.745127 (E_RNA) where: Base-Base interactions energy: -358.272 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.231 local terms energy: -218.242497 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -52.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -555.732123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.732123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.732123 (E_RNA) where: Base-Base interactions energy: -353.840 where: short stacking energy: -148.466 Base-Backbone interact. energy: 0.438 local terms energy: -202.329451 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -47.872 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: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -267.449123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.449123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.449123 (E_RNA) where: Base-Base interactions energy: -116.691 where: short stacking energy: -80.754 Base-Backbone interact. energy: -1.360 local terms energy: -149.398134 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -23.658 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: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -234.968241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.968241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.968241 (E_RNA) where: Base-Base interactions energy: -110.386 where: short stacking energy: -78.729 Base-Backbone interact. energy: -0.006 local terms energy: -124.576674 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -0.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -215.750710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.750710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.750710 (E_RNA) where: Base-Base interactions energy: -80.919 where: short stacking energy: -68.176 Base-Backbone interact. energy: 0.337 local terms energy: -135.168706 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -0.842 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: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -205.047686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.047686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.047686 (E_RNA) where: Base-Base interactions energy: -57.556 where: short stacking energy: -53.900 Base-Backbone interact. energy: 0.374 local terms energy: -147.865265 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -22.259 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: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -770.515965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.515965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.515965 (E_RNA) where: Base-Base interactions energy: -522.139 where: short stacking energy: -213.352 Base-Backbone interact. energy: 2.467 local terms energy: -250.844455 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -65.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -747.279873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.279873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.279873 (E_RNA) where: Base-Base interactions energy: -499.752 where: short stacking energy: -226.123 Base-Backbone interact. energy: -1.582 local terms energy: -245.945733 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -35.886 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: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -703.850452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.850452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.850452 (E_RNA) where: Base-Base interactions energy: -458.416 where: short stacking energy: -238.425 Base-Backbone interact. energy: -0.927 local terms energy: -244.508003 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -72.163 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: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -692.643729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.643729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.643729 (E_RNA) where: Base-Base interactions energy: -470.658 where: short stacking energy: -201.581 Base-Backbone interact. energy: -0.160 local terms energy: -221.825772 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -23.700 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: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -596.368275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.368275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.368275 (E_RNA) where: Base-Base interactions energy: -392.173 where: short stacking energy: -189.839 Base-Backbone interact. energy: -1.687 local terms energy: -202.507592 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -574.363325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.363325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.363325 (E_RNA) where: Base-Base interactions energy: -370.575 where: short stacking energy: -177.603 Base-Backbone interact. energy: -1.573 local terms energy: -202.215378 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -297.971705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.971705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.971705 (E_RNA) where: Base-Base interactions energy: -164.692 where: short stacking energy: -90.743 Base-Backbone interact. energy: -0.644 local terms energy: -132.635989 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -6.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -235.414914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.414914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.414914 (E_RNA) where: Base-Base interactions energy: -92.975 where: short stacking energy: -69.961 Base-Backbone interact. energy: -0.129 local terms energy: -142.311098 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -1.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -200.578934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.578934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.578934 (E_RNA) where: Base-Base interactions energy: -74.425 where: short stacking energy: -71.446 Base-Backbone interact. energy: 1.461 local terms energy: -127.614925 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -0.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -184.061588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.061588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.061588 (E_RNA) where: Base-Base interactions energy: -47.123 where: short stacking energy: -42.210 Base-Backbone interact. energy: -0.614 local terms energy: -136.325340 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: 5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -763.109758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.109758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.109758 (E_RNA) where: Base-Base interactions energy: -527.137 where: short stacking energy: -213.927 Base-Backbone interact. energy: -1.496 local terms energy: -234.476207 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -35.946 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: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -756.496126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.496126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.496126 (E_RNA) where: Base-Base interactions energy: -505.520 where: short stacking energy: -221.211 Base-Backbone interact. energy: -1.035 local terms energy: -249.941355 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -70.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -695.771546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.771546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.771546 (E_RNA) where: Base-Base interactions energy: -457.894 where: short stacking energy: -211.931 Base-Backbone interact. energy: -1.106 local terms energy: -236.771038 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -64.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -710.171222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.171222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.171222 (E_RNA) where: Base-Base interactions energy: -491.958 where: short stacking energy: -215.099 Base-Backbone interact. energy: 0.981 local terms energy: -219.193875 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -60.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -589.206598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.206598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.206598 (E_RNA) where: Base-Base interactions energy: -385.316 where: short stacking energy: -174.126 Base-Backbone interact. energy: -1.426 local terms energy: -202.464823 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -555.341100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.341100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.341100 (E_RNA) where: Base-Base interactions energy: -358.371 where: short stacking energy: -170.899 Base-Backbone interact. energy: -2.183 local terms energy: -194.787451 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -314.652327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.652327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.652327 (E_RNA) where: Base-Base interactions energy: -142.120 where: short stacking energy: -89.454 Base-Backbone interact. energy: -3.455 local terms energy: -169.077293 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -12.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -236.329734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.329734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.329734 (E_RNA) where: Base-Base interactions energy: -100.540 where: short stacking energy: -78.100 Base-Backbone interact. energy: 0.084 local terms energy: -135.874390 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -2.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -206.334783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.334783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.334783 (E_RNA) where: Base-Base interactions energy: -75.417 where: short stacking energy: -69.807 Base-Backbone interact. energy: -1.327 local terms energy: -129.589922 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -3.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -202.334476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.334476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.334476 (E_RNA) where: Base-Base interactions energy: -64.458 where: short stacking energy: -44.687 Base-Backbone interact. energy: -0.394 local terms energy: -137.482142 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: 5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/CASC15_HuR_new-e485739a_01 DONE DONE DONE DONE