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/5sRNA-c89e098a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5sRNA-c89e098a/inputs/seq.fa: 1 curr_seq: _UGCCUGGCGGCCGUAGCGCGGUGGUCCCACCUGACCCCAUGCCGAACUCAGAAGUGAAACGCCGUAGCGCCGGUGGUCGUGUGGGGUCUCCCCAUGCAUGAGACGGGAACUGCCAGGCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCCUGGCGGCCGUAGCGCGGUGGUCCCACCUGACCCCAUGCCGAACUCAGAAGUGAAACGCCGUAGCGCCGGUGGUCGUGUGGGGUCUCCCCAUGCAUGAGACGGGAACUGCCAGGCAU 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 120 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: 605 n_atoms_counter: 605 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((.....((((((((.......((((.............))))........)))))).)).((.......(((((((.....))))))).......))...))))))))))._ nucl1: 33, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 32, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 31, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 30, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 21, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 20, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 19, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 18, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 17, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 84, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 83, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 82, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 81, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 80, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 79, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 78, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 70, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 69, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 9, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 8, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 7, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 6, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 5, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 4, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 3, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 2, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 1, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 0, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 118 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 120.000000 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/5sRNA-c89e098a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5sRNA-c89e098a/inputs/seq.fa: 1 curr_seq: _UGCCUGGCGGCCGUAGCGCGGUGGUCCCACCUGACCCCAUGCCGAACUCAGAAGUGAAACGCCGUAGCGCCGGUGGUCGUGUGGGGUCUCCCCAUGCAUGAGACGGGAACUGCCAGGCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCCUGGCGGCCGUAGCGCGGUGGUCCCACCUGACCCCAUGCCGAACUCAGAAGUGAAACGCCGUAGCGCCGGUGGUCGUGUGGGGUCUCCCCAUGCAUGAGACGGGAACUGCCAGGCAU 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 120 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: 605 n_atoms_counter: 605 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((.....((((((((.......((((.............))))........)))))).)).((.......(((((((.....))))))).......))...))))))))))._ nucl1: 33, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 32, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 31, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 30, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 21, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 20, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 19, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 18, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 17, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 84, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 83, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 82, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 81, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 80, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 79, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 78, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 70, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 69, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 9, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 8, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 7, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 6, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 5, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 4, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 3, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 2, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 1, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 0, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 118 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 120.000000 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/5sRNA-c89e098a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5sRNA-c89e098a/inputs/seq.fa: 1 curr_seq: _UGCCUGGCGGCCGUAGCGCGGUGGUCCCACCUGACCCCAUGCCGAACUCAGAAGUGAAACGCCGUAGCGCCGGUGGUCGUGUGGGGUCUCCCCAUGCAUGAGACGGGAACUGCCAGGCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCCUGGCGGCCGUAGCGCGGUGGUCCCACCUGACCCCAUGCCGAACUCAGAAGUGAAACGCCGUAGCGCCGGUGGUCGUGUGGGGUCUCCCCAUGCAUGAGACGGGAACUGCCAGGCAU 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 120 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: 605 n_atoms_counter: 605 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((.....((((((((.......((((.............))))........)))))).)).((.......(((((((.....))))))).......))...))))))))))._ nucl1: 33, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 32, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 31, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 30, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 21, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 20, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 19, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 18, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 17, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 84, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 83, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 82, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 81, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 80, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 79, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 78, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 70, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 69, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 9, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 8, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 7, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 6, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 5, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 4, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 3, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 2, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 1, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 0, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 118 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 120.000000 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/5sRNA-c89e098a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5sRNA-c89e098a/inputs/seq.fa: 1 curr_seq: _UGCCUGGCGGCCGUAGCGCGGUGGUCCCACCUGACCCCAUGCCGAACUCAGAAGUGAAACGCCGUAGCGCCGGUGGUCGUGUGGGGUCUCCCCAUGCAUGAGACGGGAACUGCCAGGCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCCUGGCGGCCGUAGCGCGGUGGUCCCACCUGACCCCAUGCCGAACUCAGAAGUGAAACGCCGUAGCGCCGGUGGUCGUGUGGGGUCUCCCCAUGCAUGAGACGGGAACUGCCAGGCAU 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 120 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: 605 n_atoms_counter: 605 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((.....((((((((.......((((.............))))........)))))).)).((.......(((((((.....))))))).......))...))))))))))._ nucl1: 33, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 32, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 31, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 30, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 21, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 20, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 19, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 18, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 17, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 84, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 83, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 82, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 81, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 80, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 79, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 78, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 70, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 69, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 9, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 8, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 7, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 6, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 5, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 4, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 3, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 2, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 1, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 0, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 118 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 120.000000 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/5sRNA-c89e098a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5sRNA-c89e098a/inputs/seq.fa: 1 curr_seq: _UGCCUGGCGGCCGUAGCGCGGUGGUCCCACCUGACCCCAUGCCGAACUCAGAAGUGAAACGCCGUAGCGCCGGUGGUCGUGUGGGGUCUCCCCAUGCAUGAGACGGGAACUGCCAGGCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCCUGGCGGCCGUAGCGCGGUGGUCCCACCUGACCCCAUGCCGAACUCAGAAGUGAAACGCCGUAGCGCCGGUGGUCGUGUGGGGUCUCCCCAUGCAUGAGACGGGAACUGCCAGGCAU 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 120 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: 605 n_atoms_counter: 605 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((.....((((((((.......((((.............))))........)))))).)).((.......(((((((.....))))))).......))...))))))))))._ nucl1: 33, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 32, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 31, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 30, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 21, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 20, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 19, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 18, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 17, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 84, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 83, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 82, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 81, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 80, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 79, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 78, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 70, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 69, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 9, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 8, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 7, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 6, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 5, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 4, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 3, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 2, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 1, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 0, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 118 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 120.000000 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/5sRNA-c89e098a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5sRNA-c89e098a/inputs/seq.fa: 1 curr_seq: _UGCCUGGCGGCCGUAGCGCGGUGGUCCCACCUGACCCCAUGCCGAACUCAGAAGUGAAACGCCGUAGCGCCGGUGGUCGUGUGGGGUCUCCCCAUGCAUGAGACGGGAACUGCCAGGCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCCUGGCGGCCGUAGCGCGGUGGUCCCACCUGACCCCAUGCCGAACUCAGAAGUGAAACGCCGUAGCGCCGGUGGUCGUGUGGGGUCUCCCCAUGCAUGAGACGGGAACUGCCAGGCAU 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 120 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: 605 n_atoms_counter: 605 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((.....((((((((.......((((.............))))........)))))).)).((.......(((((((.....))))))).......))...))))))))))._ nucl1: 33, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 32, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 31, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 30, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 21, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 20, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 19, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 18, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 17, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 84, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 83, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 82, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 81, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 80, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 79, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 78, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 70, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 69, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 9, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 8, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 7, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 6, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 5, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 4, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 3, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 2, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 1, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 0, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 118 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 120.000000 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/5sRNA-c89e098a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5sRNA-c89e098a/inputs/seq.fa: 1 curr_seq: _UGCCUGGCGGCCGUAGCGCGGUGGUCCCACCUGACCCCAUGCCGAACUCAGAAGUGAAACGCCGUAGCGCCGGUGGUCGUGUGGGGUCUCCCCAUGCAUGAGACGGGAACUGCCAGGCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCCUGGCGGCCGUAGCGCGGUGGUCCCACCUGACCCCAUGCCGAACUCAGAAGUGAAACGCCGUAGCGCCGGUGGUCGUGUGGGGUCUCCCCAUGCAUGAGACGGGAACUGCCAGGCAU 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 120 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: 605 n_atoms_counter: 605 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((.....((((((((.......((((.............))))........)))))).)).((.......(((((((.....))))))).......))...))))))))))._ nucl1: 33, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 32, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 31, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 30, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 21, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 20, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 19, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 18, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 17, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 84, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 83, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 82, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 81, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 80, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 79, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 78, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 70, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 69, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 9, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 8, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 7, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 6, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 5, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 4, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 3, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 2, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 1, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 0, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 118 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 120.000000 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/5sRNA-c89e098a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5sRNA-c89e098a/inputs/seq.fa: 1 curr_seq: _UGCCUGGCGGCCGUAGCGCGGUGGUCCCACCUGACCCCAUGCCGAACUCAGAAGUGAAACGCCGUAGCGCCGGUGGUCGUGUGGGGUCUCCCCAUGCAUGAGACGGGAACUGCCAGGCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCCUGGCGGCCGUAGCGCGGUGGUCCCACCUGACCCCAUGCCGAACUCAGAAGUGAAACGCCGUAGCGCCGGUGGUCGUGUGGGGUCUCCCCAUGCAUGAGACGGGAACUGCCAGGCAU 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 120 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: 605 n_atoms_counter: 605 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((.....((((((((.......((((.............))))........)))))).)).((.......(((((((.....))))))).......))...))))))))))._ nucl1: 33, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 32, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 31, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 30, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 21, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 20, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 19, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 18, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 17, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 84, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 83, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 82, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 81, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 80, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 79, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 78, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 70, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 69, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 9, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 8, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 7, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 6, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 5, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 4, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 3, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 2, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 1, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 0, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 118 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 120.000000 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/5sRNA-c89e098a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5sRNA-c89e098a/inputs/seq.fa: 1 curr_seq: _UGCCUGGCGGCCGUAGCGCGGUGGUCCCACCUGACCCCAUGCCGAACUCAGAAGUGAAACGCCGUAGCGCCGGUGGUCGUGUGGGGUCUCCCCAUGCAUGAGACGGGAACUGCCAGGCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCCUGGCGGCCGUAGCGCGGUGGUCCCACCUGACCCCAUGCCGAACUCAGAAGUGAAACGCCGUAGCGCCGGUGGUCGUGUGGGGUCUCCCCAUGCAUGAGACGGGAACUGCCAGGCAU 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 120 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: 605 n_atoms_counter: 605 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((.....((((((((.......((((.............))))........)))))).)).((.......(((((((.....))))))).......))...))))))))))._ nucl1: 33, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 32, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 31, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 30, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 21, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 20, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 19, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 18, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 17, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 84, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 83, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 82, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 81, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 80, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 79, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 78, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 70, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 69, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 9, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 8, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 7, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 6, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 5, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 4, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 3, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 2, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 1, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 0, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 118 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 120.000000 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/5sRNA-c89e098a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5sRNA-c89e098a/inputs/seq.fa: 1 curr_seq: _UGCCUGGCGGCCGUAGCGCGGUGGUCCCACCUGACCCCAUGCCGAACUCAGAAGUGAAACGCCGUAGCGCCGGUGGUCGUGUGGGGUCUCCCCAUGCAUGAGACGGGAACUGCCAGGCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCCUGGCGGCCGUAGCGCGGUGGUCCCACCUGACCCCAUGCCGAACUCAGAAGUGAAACGCCGUAGCGCCGGUGGUCGUGUGGGGUCUCCCCAUGCAUGAGACGGGAACUGCCAGGCAU 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 120 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: 605 n_atoms_counter: 605 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((.....((((((((.......((((.............))))........)))))).)).((.......(((((((.....))))))).......))...))))))))))._ nucl1: 33, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 32, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 31, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 30, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 21, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 20, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 19, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 18, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 17, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 16, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 15, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 84, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 83, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 82, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 81, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 80, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 79, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 78, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 70, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 69, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 9, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 8, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 7, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 6, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 5, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 4, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 3, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 2, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 1, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 0, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 118 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 120.000000 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: 1911.695274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1911.695274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.528770 (E_RNA) where: Base-Base interactions energy: -17.282 where: short stacking energy: -17.282 Base-Backbone interact. energy: -0.000 local terms energy: -467.246690 where: bonds (distance) C4'-P energy: -116.589 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -100.785 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 2396.224 (S_DIST_RNA) chem. 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: 1911.695274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1911.695274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.528770 (E_RNA) where: Base-Base interactions energy: -17.282 where: short stacking energy: -17.282 Base-Backbone interact. energy: -0.000 local terms energy: -467.246690 where: bonds (distance) C4'-P energy: -116.589 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -100.785 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 2396.224 (S_DIST_RNA) chem. 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: 1911.695274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1911.695274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.528770 (E_RNA) where: Base-Base interactions energy: -17.282 where: short stacking energy: -17.282 Base-Backbone interact. energy: -0.000 local terms energy: -467.246690 where: bonds (distance) C4'-P energy: -116.589 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -100.785 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 2396.224 (S_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: 1911.695274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1911.695274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.528770 (E_RNA) where: Base-Base interactions energy: -17.282 where: short stacking energy: -17.282 Base-Backbone interact. energy: -0.000 local terms energy: -467.246690 where: bonds (distance) C4'-P energy: -116.589 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -100.785 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 2396.224 (S_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: 1911.695274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1911.695274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.528770 (E_RNA) where: Base-Base interactions energy: -17.282 where: short stacking energy: -17.282 Base-Backbone interact. energy: -0.000 local terms energy: -467.246690 where: bonds (distance) C4'-P energy: -116.589 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -100.785 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 2396.224 (S_DIST_RNA) chem. 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: 1911.695274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1911.695274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.528770 (E_RNA) where: Base-Base interactions energy: -17.282 where: short stacking energy: -17.282 Base-Backbone interact. energy: -0.000 local terms energy: -467.246690 where: bonds (distance) C4'-P energy: -116.589 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -100.785 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 2396.224 (S_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: 1911.695274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1911.695274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.528770 (E_RNA) where: Base-Base interactions energy: -17.282 where: short stacking energy: -17.282 Base-Backbone interact. energy: -0.000 local terms energy: -467.246690 where: bonds (distance) C4'-P energy: -116.589 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -100.785 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 2396.224 (S_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: 1911.695274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1911.695274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.528770 (E_RNA) where: Base-Base interactions energy: -17.282 where: short stacking energy: -17.282 Base-Backbone interact. energy: -0.000 local terms energy: -467.246690 where: bonds (distance) C4'-P energy: -116.589 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -100.785 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 2396.224 (S_DIST_RNA) chem. 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: 1911.695274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1911.695274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.528770 (E_RNA) where: Base-Base interactions energy: -17.282 where: short stacking energy: -17.282 Base-Backbone interact. energy: -0.000 local terms energy: -467.246690 where: bonds (distance) C4'-P energy: -116.589 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -100.785 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 2396.224 (S_DIST_RNA) chem. 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: 1911.695274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1911.695274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.528770 (E_RNA) where: Base-Base interactions energy: -17.282 where: short stacking energy: -17.282 Base-Backbone interact. energy: -0.000 local terms energy: -467.246690 where: bonds (distance) C4'-P energy: -116.589 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -100.785 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 2396.224 (S_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: -900.020604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.020604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.604255 (E_RNA) where: Base-Base interactions energy: -602.827 where: short stacking energy: -276.736 Base-Backbone interact. energy: -0.757 local terms energy: -321.020288 where: bonds (distance) C4'-P energy: -80.112 bonds (distance) P-C4' energy: -68.217 flat angles C4'-P-C4' energy: -62.982 flat angles P-C4'-P energy: -42.911 tors. eta vs tors. theta energy: -66.798 Dist. restrs. and SS energy: 24.584 (S_DIST_RNA) chem. 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: -878.048998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.048998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.805878 (E_RNA) where: Base-Base interactions energy: -580.175 where: short stacking energy: -268.132 Base-Backbone interact. energy: -0.415 local terms energy: -320.215250 where: bonds (distance) C4'-P energy: -81.220 bonds (distance) P-C4' energy: -72.550 flat angles C4'-P-C4' energy: -68.664 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -58.154 Dist. restrs. and SS energy: 22.757 (S_DIST_RNA) chem. 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: -962.973274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.973274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.967677 (E_RNA) where: Base-Base interactions energy: -636.794 where: short stacking energy: -268.822 Base-Backbone interact. energy: -1.256 local terms energy: -334.918056 where: bonds (distance) C4'-P energy: -68.426 bonds (distance) P-C4' energy: -78.649 flat angles C4'-P-C4' energy: -69.108 flat angles P-C4'-P energy: -58.995 tors. eta vs tors. theta energy: -59.741 Dist. restrs. and SS energy: 9.994 (S_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: -819.878896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.878896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.873158 (E_RNA) where: Base-Base interactions energy: -535.445 where: short stacking energy: -255.771 Base-Backbone interact. energy: -0.390 local terms energy: -315.037782 where: bonds (distance) C4'-P energy: -68.798 bonds (distance) P-C4' energy: -64.382 flat angles C4'-P-C4' energy: -75.461 flat angles P-C4'-P energy: -47.618 tors. eta vs tors. theta energy: -58.779 Dist. restrs. and SS energy: 30.994 (S_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: -850.417172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.417172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.870570 (E_RNA) where: Base-Base interactions energy: -579.985 where: short stacking energy: -249.825 Base-Backbone interact. energy: 1.042 local terms energy: -279.927665 where: bonds (distance) C4'-P energy: -69.121 bonds (distance) P-C4' energy: -63.633 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -41.378 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 8.453 (S_DIST_RNA) chem. 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: -788.188267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.188267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.486892 (E_RNA) where: Base-Base interactions energy: -509.366 where: short stacking energy: -217.657 Base-Backbone interact. energy: 1.341 local terms energy: -300.462146 where: bonds (distance) C4'-P energy: -64.402 bonds (distance) P-C4' energy: -71.842 flat angles C4'-P-C4' energy: -68.613 flat angles P-C4'-P energy: -42.370 tors. eta vs tors. theta energy: -53.235 Dist. restrs. and SS energy: 20.299 (S_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: -625.380876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.380876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.251238 (E_RNA) where: Base-Base interactions energy: -385.775 where: short stacking energy: -184.681 Base-Backbone interact. energy: 0.190 local terms energy: -263.665777 where: bonds (distance) C4'-P energy: -54.054 bonds (distance) P-C4' energy: -58.459 flat angles C4'-P-C4' energy: -73.458 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 23.870 (S_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: -685.957679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.957679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.162212 (E_RNA) where: Base-Base interactions energy: -446.371 where: short stacking energy: -201.438 Base-Backbone interact. energy: -0.948 local terms energy: -262.842896 where: bonds (distance) C4'-P energy: -61.306 bonds (distance) P-C4' energy: -67.569 flat angles C4'-P-C4' energy: -56.437 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 24.205 (S_DIST_RNA) chem. 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: -671.643009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.643009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.738185 (E_RNA) where: Base-Base interactions energy: -451.590 where: short stacking energy: -177.031 Base-Backbone interact. energy: -1.402 local terms energy: -233.746519 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -67.813 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 15.095 (S_DIST_RNA) chem. 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: -566.202562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.202562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.205994 (E_RNA) where: Base-Base interactions energy: -386.568 where: short stacking energy: -167.763 Base-Backbone interact. energy: -1.479 local terms energy: -198.158311 where: bonds (distance) C4'-P energy: -68.997 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -7.770 Dist. restrs. and SS energy: 20.003 (S_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: -986.940361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.940361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.154406 (E_RNA) where: Base-Base interactions energy: -679.740 where: short stacking energy: -283.484 Base-Backbone interact. energy: -1.899 local terms energy: -321.515849 where: bonds (distance) C4'-P energy: -67.322 bonds (distance) P-C4' energy: -80.938 flat angles C4'-P-C4' energy: -70.825 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -59.667 Dist. restrs. and SS energy: 16.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1125.621023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.621023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.085390 (E_RNA) where: Base-Base interactions energy: -780.380 where: short stacking energy: -336.883 Base-Backbone interact. energy: -1.031 local terms energy: -350.674835 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -80.692 flat angles C4'-P-C4' energy: -88.747 flat angles P-C4'-P energy: -42.946 tors. eta vs tors. theta energy: -85.477 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -977.774136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.774136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.674501 (E_RNA) where: Base-Base interactions energy: -680.973 where: short stacking energy: -289.129 Base-Backbone interact. energy: 0.919 local terms energy: -318.620699 where: bonds (distance) C4'-P energy: -64.539 bonds (distance) P-C4' energy: -71.914 flat angles C4'-P-C4' energy: -62.082 flat angles P-C4'-P energy: -56.420 tors. eta vs tors. theta energy: -63.665 Dist. restrs. and SS energy: 20.900 (S_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: -966.574547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.574547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.359165 (E_RNA) where: Base-Base interactions energy: -672.097 where: short stacking energy: -269.026 Base-Backbone interact. energy: -0.228 local terms energy: -304.034329 where: bonds (distance) C4'-P energy: -66.677 bonds (distance) P-C4' energy: -84.072 flat angles C4'-P-C4' energy: -62.571 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -58.533 Dist. restrs. and SS energy: 9.785 (S_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: -856.541425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.541425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.285111 (E_RNA) where: Base-Base interactions energy: -578.739 where: short stacking energy: -264.742 Base-Backbone interact. energy: -2.890 local terms energy: -289.656358 where: bonds (distance) C4'-P energy: -63.602 bonds (distance) P-C4' energy: -63.200 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -45.315 tors. eta vs tors. theta energy: -60.097 Dist. restrs. and SS energy: 14.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -801.743020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.743020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.489073 (E_RNA) where: Base-Base interactions energy: -524.315 where: short stacking energy: -251.790 Base-Backbone interact. energy: -2.591 local terms energy: -290.582935 where: bonds (distance) C4'-P energy: -55.547 bonds (distance) P-C4' energy: -63.322 flat angles C4'-P-C4' energy: -68.605 flat angles P-C4'-P energy: -44.225 tors. eta vs tors. theta energy: -58.885 Dist. restrs. and SS energy: 15.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -692.184487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.184487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.882366 (E_RNA) where: Base-Base interactions energy: -441.451 where: short stacking energy: -196.637 Base-Backbone interact. energy: -0.206 local terms energy: -261.225481 where: bonds (distance) C4'-P energy: -57.934 bonds (distance) P-C4' energy: -70.893 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 10.698 (S_DIST_RNA) chem. 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: -838.377343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.377343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.688174 (E_RNA) where: Base-Base interactions energy: -552.742 where: short stacking energy: -232.148 Base-Backbone interact. energy: -1.481 local terms energy: -295.464987 where: bonds (distance) C4'-P energy: -73.817 bonds (distance) P-C4' energy: -78.668 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -63.295 Dist. restrs. and SS energy: 11.311 (S_DIST_RNA) chem. 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: -741.542233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.542233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.965532 (E_RNA) where: Base-Base interactions energy: -505.884 where: short stacking energy: -218.933 Base-Backbone interact. energy: 2.850 local terms energy: -256.930783 where: bonds (distance) C4'-P energy: -66.724 bonds (distance) P-C4' energy: -54.881 flat angles C4'-P-C4' energy: -58.144 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 18.423 (S_DIST_RNA) chem. 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: -738.896157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.896157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.340262 (E_RNA) where: Base-Base interactions energy: -529.053 where: short stacking energy: -207.289 Base-Backbone interact. energy: -0.766 local terms energy: -224.521776 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -67.925 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 15.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1186.343251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.343251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.607185 (E_RNA) where: Base-Base interactions energy: -825.185 where: short stacking energy: -360.769 Base-Backbone interact. energy: -1.042 local terms energy: -364.380780 where: bonds (distance) C4'-P energy: -74.653 bonds (distance) P-C4' energy: -68.638 flat angles C4'-P-C4' energy: -78.506 flat angles P-C4'-P energy: -55.850 tors. eta vs tors. theta energy: -86.734 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1016.067270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.067270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.232080 (E_RNA) where: Base-Base interactions energy: -684.881 where: short stacking energy: -286.965 Base-Backbone interact. energy: -1.947 local terms energy: -338.404277 where: bonds (distance) C4'-P energy: -68.862 bonds (distance) P-C4' energy: -81.223 flat angles C4'-P-C4' energy: -74.571 flat angles P-C4'-P energy: -50.070 tors. eta vs tors. theta energy: -63.680 Dist. restrs. and SS energy: 9.165 (S_DIST_RNA) chem. 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: -1046.190220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.190220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.738790 (E_RNA) where: Base-Base interactions energy: -732.478 where: short stacking energy: -302.883 Base-Backbone interact. energy: 0.242 local terms energy: -317.503187 where: bonds (distance) C4'-P energy: -69.637 bonds (distance) P-C4' energy: -81.090 flat angles C4'-P-C4' energy: -61.459 flat angles P-C4'-P energy: -46.880 tors. eta vs tors. theta energy: -58.438 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1002.537641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.537641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.998102 (E_RNA) where: Base-Base interactions energy: -713.098 where: short stacking energy: -288.687 Base-Backbone interact. energy: -0.123 local terms energy: -293.776570 where: bonds (distance) C4'-P energy: -54.637 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -65.579 flat angles P-C4'-P energy: -39.726 tors. eta vs tors. theta energy: -73.893 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -952.338321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.338321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.266291 (E_RNA) where: Base-Base interactions energy: -655.257 where: short stacking energy: -266.070 Base-Backbone interact. energy: 0.296 local terms energy: -314.305183 where: bonds (distance) C4'-P energy: -68.775 bonds (distance) P-C4' energy: -72.645 flat angles C4'-P-C4' energy: -65.050 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -68.320 Dist. restrs. and SS energy: 16.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -895.908773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.908773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.555481 (E_RNA) where: Base-Base interactions energy: -603.960 where: short stacking energy: -228.372 Base-Backbone interact. energy: -3.343 local terms energy: -299.252455 where: bonds (distance) C4'-P energy: -68.318 bonds (distance) P-C4' energy: -65.222 flat angles C4'-P-C4' energy: -66.176 flat angles P-C4'-P energy: -48.834 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 10.647 (S_DIST_RNA) chem. 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: -948.309064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.309064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.069817 (E_RNA) where: Base-Base interactions energy: -639.544 where: short stacking energy: -260.489 Base-Backbone interact. energy: -0.158 local terms energy: -318.367393 where: bonds (distance) C4'-P energy: -72.495 bonds (distance) P-C4' energy: -63.833 flat angles C4'-P-C4' energy: -71.434 flat angles P-C4'-P energy: -47.266 tors. eta vs tors. theta energy: -63.340 Dist. restrs. and SS energy: 9.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -772.754124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.754124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.989428 (E_RNA) where: Base-Base interactions energy: -541.997 where: short stacking energy: -241.568 Base-Backbone interact. energy: 2.617 local terms energy: -246.609516 where: bonds (distance) C4'-P energy: -54.897 bonds (distance) P-C4' energy: -65.330 flat angles C4'-P-C4' energy: -55.723 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 13.235 (S_DIST_RNA) chem. 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: -832.306992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.306992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.851846 (E_RNA) where: Base-Base interactions energy: -564.226 where: short stacking energy: -227.802 Base-Backbone interact. energy: -0.335 local terms energy: -285.290026 where: bonds (distance) C4'-P energy: -58.471 bonds (distance) P-C4' energy: -52.346 flat angles C4'-P-C4' energy: -73.732 flat angles P-C4'-P energy: -51.113 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 17.545 (S_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: -735.965979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.965979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.125334 (E_RNA) where: Base-Base interactions energy: -487.406 where: short stacking energy: -204.194 Base-Backbone interact. energy: 0.063 local terms energy: -262.781851 where: bonds (distance) C4'-P energy: -67.929 bonds (distance) P-C4' energy: -55.821 flat angles C4'-P-C4' energy: -62.256 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 14.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1192.033809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.033809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.879034 (E_RNA) where: Base-Base interactions energy: -821.078 where: short stacking energy: -348.910 Base-Backbone interact. energy: -2.631 local terms energy: -374.169747 where: bonds (distance) C4'-P energy: -83.945 bonds (distance) P-C4' energy: -78.637 flat angles C4'-P-C4' energy: -74.642 flat angles P-C4'-P energy: -49.763 tors. eta vs tors. theta energy: -87.183 Dist. restrs. and SS energy: 5.845 (S_DIST_RNA) chem. 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: -1112.233567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.233567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.114013 (E_RNA) where: Base-Base interactions energy: -780.212 where: short stacking energy: -317.957 Base-Backbone interact. energy: -0.177 local terms energy: -336.724663 where: bonds (distance) C4'-P energy: -69.230 bonds (distance) P-C4' energy: -72.163 flat angles C4'-P-C4' energy: -78.714 flat angles P-C4'-P energy: -50.396 tors. eta vs tors. theta energy: -66.222 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -995.278472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.278472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.452519 (E_RNA) where: Base-Base interactions energy: -686.200 where: short stacking energy: -269.692 Base-Backbone interact. energy: -1.159 local terms energy: -320.093154 where: bonds (distance) C4'-P energy: -73.083 bonds (distance) P-C4' energy: -69.365 flat angles C4'-P-C4' energy: -67.147 flat angles P-C4'-P energy: -46.350 tors. eta vs tors. theta energy: -64.148 Dist. restrs. and SS energy: 12.174 (S_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: 5 Temperature: 1.050000 Total energy: -1060.013600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.013600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.505487 (E_RNA) where: Base-Base interactions energy: -728.165 where: short stacking energy: -284.692 Base-Backbone interact. energy: -0.457 local terms energy: -337.882933 where: bonds (distance) C4'-P energy: -69.897 bonds (distance) P-C4' energy: -74.659 flat angles C4'-P-C4' energy: -71.019 flat angles P-C4'-P energy: -44.512 tors. eta vs tors. theta energy: -77.796 Dist. restrs. and SS energy: 6.492 (S_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: 5 Temperature: 1.100000 Total energy: -998.841657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.841657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.837972 (E_RNA) where: Base-Base interactions energy: -677.393 where: short stacking energy: -306.961 Base-Backbone interact. energy: -1.112 local terms energy: -339.332614 where: bonds (distance) C4'-P energy: -80.210 bonds (distance) P-C4' energy: -71.301 flat angles C4'-P-C4' energy: -70.552 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -87.216 Dist. restrs. and SS energy: 18.996 (S_DIST_RNA) chem. 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: -1002.408813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.408813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.496685 (E_RNA) where: Base-Base interactions energy: -687.611 where: short stacking energy: -281.904 Base-Backbone interact. energy: -1.360 local terms energy: -316.526040 where: bonds (distance) C4'-P energy: -71.044 bonds (distance) P-C4' energy: -62.229 flat angles C4'-P-C4' energy: -69.656 flat angles P-C4'-P energy: -41.670 tors. eta vs tors. theta energy: -71.926 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -876.458875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.458875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.026157 (E_RNA) where: Base-Base interactions energy: -613.270 where: short stacking energy: -293.648 Base-Backbone interact. energy: -0.479 local terms energy: -283.277152 where: bonds (distance) C4'-P energy: -66.148 bonds (distance) P-C4' energy: -62.118 flat angles C4'-P-C4' energy: -51.901 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -74.008 Dist. restrs. and SS energy: 20.567 (S_DIST_RNA) chem. 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: -926.882629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.882629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.927261 (E_RNA) where: Base-Base interactions energy: -660.782 where: short stacking energy: -252.195 Base-Backbone interact. energy: -3.278 local terms energy: -264.867515 where: bonds (distance) C4'-P energy: -65.815 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -60.128 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -760.081032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.081032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.179467 (E_RNA) where: Base-Base interactions energy: -530.485 where: short stacking energy: -222.657 Base-Backbone interact. energy: -1.390 local terms energy: -244.304531 where: bonds (distance) C4'-P energy: -63.398 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 16.098 (S_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: -834.377394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.377394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.878199 (E_RNA) where: Base-Base interactions energy: -560.695 where: short stacking energy: -240.035 Base-Backbone interact. energy: -0.312 local terms energy: -291.871052 where: bonds (distance) C4'-P energy: -68.451 bonds (distance) P-C4' energy: -69.984 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -58.103 Dist. restrs. and SS energy: 18.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1230.401914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.401914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.277915 (E_RNA) where: Base-Base interactions energy: -827.644 where: short stacking energy: -363.449 Base-Backbone interact. energy: -2.094 local terms energy: -405.539371 where: bonds (distance) C4'-P energy: -85.983 bonds (distance) P-C4' energy: -76.053 flat angles C4'-P-C4' energy: -91.272 flat angles P-C4'-P energy: -62.802 tors. eta vs tors. theta energy: -89.430 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1132.376132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.376132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.875913 (E_RNA) where: Base-Base interactions energy: -772.216 where: short stacking energy: -339.195 Base-Backbone interact. energy: -2.359 local terms energy: -363.300425 where: bonds (distance) C4'-P energy: -77.938 bonds (distance) P-C4' energy: -78.037 flat angles C4'-P-C4' energy: -80.083 flat angles P-C4'-P energy: -49.170 tors. eta vs tors. theta energy: -78.073 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. 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: -1177.758349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.758349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.264892 (E_RNA) where: Base-Base interactions energy: -808.114 where: short stacking energy: -334.751 Base-Backbone interact. energy: -1.464 local terms energy: -372.686971 where: bonds (distance) C4'-P energy: -78.835 bonds (distance) P-C4' energy: -83.130 flat angles C4'-P-C4' energy: -72.414 flat angles P-C4'-P energy: -56.123 tors. eta vs tors. theta energy: -82.185 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -970.834101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.834101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.895290 (E_RNA) where: Base-Base interactions energy: -674.602 where: short stacking energy: -292.108 Base-Backbone interact. energy: -1.183 local terms energy: -310.109702 where: bonds (distance) C4'-P energy: -71.700 bonds (distance) P-C4' energy: -59.498 flat angles C4'-P-C4' energy: -71.167 flat angles P-C4'-P energy: -46.270 tors. eta vs tors. theta energy: -61.475 Dist. restrs. and SS energy: 15.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1093.463602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.463602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.145522 (E_RNA) where: Base-Base interactions energy: -761.133 where: short stacking energy: -316.075 Base-Backbone interact. energy: 1.804 local terms energy: -343.816223 where: bonds (distance) C4'-P energy: -66.001 bonds (distance) P-C4' energy: -78.879 flat angles C4'-P-C4' energy: -74.308 flat angles P-C4'-P energy: -43.768 tors. eta vs tors. theta energy: -80.861 Dist. restrs. and SS energy: 9.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -953.917178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.917178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.787557 (E_RNA) where: Base-Base interactions energy: -661.493 where: short stacking energy: -289.514 Base-Backbone interact. energy: -0.413 local terms energy: -309.882038 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -67.507 flat angles C4'-P-C4' energy: -73.976 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -77.890 Dist. restrs. and SS energy: 17.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1006.439546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.439546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.650426 (E_RNA) where: Base-Base interactions energy: -690.682 where: short stacking energy: -285.663 Base-Backbone interact. energy: -1.319 local terms energy: -315.649211 where: bonds (distance) C4'-P energy: -65.293 bonds (distance) P-C4' energy: -58.818 flat angles C4'-P-C4' energy: -81.690 flat angles P-C4'-P energy: -43.190 tors. eta vs tors. theta energy: -66.658 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -950.328756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.328756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.771319 (E_RNA) where: Base-Base interactions energy: -656.836 where: short stacking energy: -258.811 Base-Backbone interact. energy: -0.816 local terms energy: -300.119436 where: bonds (distance) C4'-P energy: -52.754 bonds (distance) P-C4' energy: -80.807 flat angles C4'-P-C4' energy: -60.365 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -62.264 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. 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: -881.798809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.798809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.702298 (E_RNA) where: Base-Base interactions energy: -604.394 where: short stacking energy: -251.672 Base-Backbone interact. energy: 1.603 local terms energy: -298.911305 where: bonds (distance) C4'-P energy: -60.368 bonds (distance) P-C4' energy: -66.854 flat angles C4'-P-C4' energy: -61.318 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -67.483 Dist. restrs. and SS energy: 19.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -799.314170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.314170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.573030 (E_RNA) where: Base-Base interactions energy: -536.397 where: short stacking energy: -218.693 Base-Backbone interact. energy: -3.322 local terms energy: -267.854479 where: bonds (distance) C4'-P energy: -65.638 bonds (distance) P-C4' energy: -61.946 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 8.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1270.209314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.209314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.891778 (E_RNA) where: Base-Base interactions energy: -908.509 where: short stacking energy: -370.090 Base-Backbone interact. energy: -2.272 local terms energy: -364.111370 where: bonds (distance) C4'-P energy: -76.701 bonds (distance) P-C4' energy: -67.119 flat angles C4'-P-C4' energy: -84.645 flat angles P-C4'-P energy: -44.522 tors. eta vs tors. theta energy: -91.125 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1218.587138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.587138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.862054 (E_RNA) where: Base-Base interactions energy: -838.799 where: short stacking energy: -362.168 Base-Backbone interact. energy: -3.540 local terms energy: -380.522753 where: bonds (distance) C4'-P energy: -67.814 bonds (distance) P-C4' energy: -72.511 flat angles C4'-P-C4' energy: -89.549 flat angles P-C4'-P energy: -53.773 tors. eta vs tors. theta energy: -96.876 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1106.370298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.370298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.091921 (E_RNA) where: Base-Base interactions energy: -779.886 where: short stacking energy: -313.418 Base-Backbone interact. energy: 1.867 local terms energy: -334.072818 where: bonds (distance) C4'-P energy: -70.813 bonds (distance) P-C4' energy: -80.667 flat angles C4'-P-C4' energy: -72.687 flat angles P-C4'-P energy: -45.237 tors. eta vs tors. theta energy: -64.669 Dist. restrs. and SS energy: 5.722 (S_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: 7 Temperature: 1.050000 Total energy: -1200.333958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.333958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.097487 (E_RNA) where: Base-Base interactions energy: -847.869 where: short stacking energy: -359.464 Base-Backbone interact. energy: -0.645 local terms energy: -354.583336 where: bonds (distance) C4'-P energy: -68.152 bonds (distance) P-C4' energy: -60.196 flat angles C4'-P-C4' energy: -75.195 flat angles P-C4'-P energy: -54.236 tors. eta vs tors. theta energy: -96.804 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1047.549173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.549173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.723101 (E_RNA) where: Base-Base interactions energy: -722.424 where: short stacking energy: -293.119 Base-Backbone interact. energy: -2.607 local terms energy: -328.692976 where: bonds (distance) C4'-P energy: -61.853 bonds (distance) P-C4' energy: -78.500 flat angles C4'-P-C4' energy: -82.210 flat angles P-C4'-P energy: -39.935 tors. eta vs tors. theta energy: -66.195 Dist. restrs. and SS energy: 6.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1038.871359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.871359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.842316 (E_RNA) where: Base-Base interactions energy: -706.398 where: short stacking energy: -299.633 Base-Backbone interact. energy: -0.978 local terms energy: -337.466449 where: bonds (distance) C4'-P energy: -69.651 bonds (distance) P-C4' energy: -70.919 flat angles C4'-P-C4' energy: -77.500 flat angles P-C4'-P energy: -48.837 tors. eta vs tors. theta energy: -70.559 Dist. restrs. and SS energy: 5.971 (S_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: 7 Temperature: 1.200000 Total energy: -938.220108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.220108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.945911 (E_RNA) where: Base-Base interactions energy: -651.305 where: short stacking energy: -281.286 Base-Backbone interact. energy: 0.353 local terms energy: -306.994070 where: bonds (distance) C4'-P energy: -54.972 bonds (distance) P-C4' energy: -68.889 flat angles C4'-P-C4' energy: -69.772 flat angles P-C4'-P energy: -50.584 tors. eta vs tors. theta energy: -62.777 Dist. restrs. and SS energy: 19.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -972.445744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.445744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.915883 (E_RNA) where: Base-Base interactions energy: -702.387 where: short stacking energy: -280.722 Base-Backbone interact. energy: -0.148 local terms energy: -276.380487 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -65.651 flat angles C4'-P-C4' energy: -70.194 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -63.421 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. 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: -952.368194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.368194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.055588 (E_RNA) where: Base-Base interactions energy: -659.764 where: short stacking energy: -275.331 Base-Backbone interact. energy: 3.507 local terms energy: -301.799130 where: bonds (distance) C4'-P energy: -62.979 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -72.946 flat angles P-C4'-P energy: -46.399 tors. eta vs tors. theta energy: -63.583 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -845.677790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.677790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.730641 (E_RNA) where: Base-Base interactions energy: -587.374 where: short stacking energy: -239.156 Base-Backbone interact. energy: -0.163 local terms energy: -266.194447 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -59.629 flat angles C4'-P-C4' energy: -63.791 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -57.018 Dist. restrs. and SS energy: 8.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1291.465290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.465290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.900903 (E_RNA) where: Base-Base interactions energy: -925.682 where: short stacking energy: -378.431 Base-Backbone interact. energy: 0.084 local terms energy: -370.302558 where: bonds (distance) C4'-P energy: -67.316 bonds (distance) P-C4' energy: -76.462 flat angles C4'-P-C4' energy: -84.575 flat angles P-C4'-P energy: -47.864 tors. eta vs tors. theta energy: -94.085 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1289.312221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.312221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.390619 (E_RNA) where: Base-Base interactions energy: -906.006 where: short stacking energy: -381.013 Base-Backbone interact. energy: -0.945 local terms energy: -384.439533 where: bonds (distance) C4'-P energy: -62.215 bonds (distance) P-C4' energy: -77.562 flat angles C4'-P-C4' energy: -79.287 flat angles P-C4'-P energy: -62.200 tors. eta vs tors. theta energy: -103.175 Dist. restrs. and SS energy: 2.078 (S_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: 8 Temperature: 1.000000 Total energy: -1248.176029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.176029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.347739 (E_RNA) where: Base-Base interactions energy: -882.423 where: short stacking energy: -369.080 Base-Backbone interact. energy: -1.471 local terms energy: -366.454396 where: bonds (distance) C4'-P energy: -67.218 bonds (distance) P-C4' energy: -77.668 flat angles C4'-P-C4' energy: -82.747 flat angles P-C4'-P energy: -41.966 tors. eta vs tors. theta energy: -96.855 Dist. restrs. and SS energy: 2.172 (S_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: 8 Temperature: 1.050000 Total energy: -1077.456352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.456352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.375100 (E_RNA) where: Base-Base interactions energy: -760.520 where: short stacking energy: -322.584 Base-Backbone interact. energy: -2.860 local terms energy: -318.994844 where: bonds (distance) C4'-P energy: -63.736 bonds (distance) P-C4' energy: -65.582 flat angles C4'-P-C4' energy: -68.448 flat angles P-C4'-P energy: -48.476 tors. eta vs tors. theta energy: -72.753 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1150.581190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.581190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.623168 (E_RNA) where: Base-Base interactions energy: -810.714 where: short stacking energy: -355.452 Base-Backbone interact. energy: 0.496 local terms energy: -344.406041 where: bonds (distance) C4'-P energy: -62.149 bonds (distance) P-C4' energy: -60.852 flat angles C4'-P-C4' energy: -76.458 flat angles P-C4'-P energy: -58.017 tors. eta vs tors. theta energy: -86.930 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -980.416925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.416925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.404067 (E_RNA) where: Base-Base interactions energy: -692.785 where: short stacking energy: -280.858 Base-Backbone interact. energy: -2.088 local terms energy: -291.531447 where: bonds (distance) C4'-P energy: -59.368 bonds (distance) P-C4' energy: -75.024 flat angles C4'-P-C4' energy: -61.363 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -60.569 Dist. restrs. and SS energy: 5.987 (S_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: 8 Temperature: 1.200000 Total energy: -927.450866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.450866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.862804 (E_RNA) where: Base-Base interactions energy: -639.026 where: short stacking energy: -291.281 Base-Backbone interact. energy: 1.730 local terms energy: -313.567479 where: bonds (distance) C4'-P energy: -65.968 bonds (distance) P-C4' energy: -60.636 flat angles C4'-P-C4' energy: -75.714 flat angles P-C4'-P energy: -42.974 tors. eta vs tors. theta energy: -68.275 Dist. restrs. and SS energy: 23.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -926.606004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.606004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.719512 (E_RNA) where: Base-Base interactions energy: -656.709 where: short stacking energy: -271.539 Base-Backbone interact. energy: 1.025 local terms energy: -278.035577 where: bonds (distance) C4'-P energy: -61.253 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -67.970 flat angles P-C4'-P energy: -47.122 tors. eta vs tors. theta energy: -57.509 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. 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: -955.903086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.903086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.432247 (E_RNA) where: Base-Base interactions energy: -675.663 where: short stacking energy: -273.680 Base-Backbone interact. energy: -1.132 local terms energy: -281.637463 where: bonds (distance) C4'-P energy: -56.195 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -66.138 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -65.123 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -875.489900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.489900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.598155 (E_RNA) where: Base-Base interactions energy: -609.683 where: short stacking energy: -246.470 Base-Backbone interact. energy: 7.826 local terms energy: -288.741347 where: bonds (distance) C4'-P energy: -66.408 bonds (distance) P-C4' energy: -67.837 flat angles C4'-P-C4' energy: -60.079 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -55.517 Dist. restrs. and SS energy: 15.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1307.120852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.120852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.869507 (E_RNA) where: Base-Base interactions energy: -925.910 where: short stacking energy: -389.474 Base-Backbone interact. energy: -3.063 local terms energy: -382.896885 where: bonds (distance) C4'-P energy: -73.209 bonds (distance) P-C4' energy: -84.991 flat angles C4'-P-C4' energy: -78.847 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -104.909 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. 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: -1284.978053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.978053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.609261 (E_RNA) where: Base-Base interactions energy: -890.032 where: short stacking energy: -367.643 Base-Backbone interact. energy: -1.634 local terms energy: -394.942643 where: bonds (distance) C4'-P energy: -70.268 bonds (distance) P-C4' energy: -84.090 flat angles C4'-P-C4' energy: -79.903 flat angles P-C4'-P energy: -51.467 tors. eta vs tors. theta energy: -109.215 Dist. restrs. and SS energy: 1.631 (S_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: 9 Temperature: 1.000000 Total energy: -1269.764226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.764226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.207576 (E_RNA) where: Base-Base interactions energy: -899.177 where: short stacking energy: -370.713 Base-Backbone interact. energy: -0.790 local terms energy: -370.240759 where: bonds (distance) C4'-P energy: -71.039 bonds (distance) P-C4' energy: -69.798 flat angles C4'-P-C4' energy: -74.488 flat angles P-C4'-P energy: -55.469 tors. eta vs tors. theta energy: -99.447 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1161.132286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.132286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.152133 (E_RNA) where: Base-Base interactions energy: -820.256 where: short stacking energy: -341.651 Base-Backbone interact. energy: -1.319 local terms energy: -342.577675 where: bonds (distance) C4'-P energy: -67.203 bonds (distance) P-C4' energy: -73.114 flat angles C4'-P-C4' energy: -67.810 flat angles P-C4'-P energy: -46.951 tors. eta vs tors. theta energy: -87.500 Dist. restrs. and SS energy: 3.020 (S_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: 9 Temperature: 1.100000 Total energy: -1116.834252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.834252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.682947 (E_RNA) where: Base-Base interactions energy: -772.571 where: short stacking energy: -333.256 Base-Backbone interact. energy: 1.058 local terms energy: -347.170005 where: bonds (distance) C4'-P energy: -63.459 bonds (distance) P-C4' energy: -74.650 flat angles C4'-P-C4' energy: -74.748 flat angles P-C4'-P energy: -49.287 tors. eta vs tors. theta energy: -85.027 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1011.600152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.600152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.952945 (E_RNA) where: Base-Base interactions energy: -719.915 where: short stacking energy: -291.376 Base-Backbone interact. energy: -1.557 local terms energy: -294.480626 where: bonds (distance) C4'-P energy: -55.282 bonds (distance) P-C4' energy: -73.729 flat angles C4'-P-C4' energy: -62.317 flat angles P-C4'-P energy: -40.582 tors. eta vs tors. theta energy: -62.571 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -942.653419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.653419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.388854 (E_RNA) where: Base-Base interactions energy: -649.350 where: short stacking energy: -270.617 Base-Backbone interact. energy: 0.085 local terms energy: -312.124050 where: bonds (distance) C4'-P energy: -66.109 bonds (distance) P-C4' energy: -73.645 flat angles C4'-P-C4' energy: -67.730 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -64.327 Dist. restrs. and SS energy: 18.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -932.656002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.656002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.490561 (E_RNA) where: Base-Base interactions energy: -641.851 where: short stacking energy: -260.066 Base-Backbone interact. energy: -0.293 local terms energy: -293.346238 where: bonds (distance) C4'-P energy: -58.235 bonds (distance) P-C4' energy: -54.289 flat angles C4'-P-C4' energy: -67.821 flat angles P-C4'-P energy: -45.115 tors. eta vs tors. theta energy: -67.887 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1015.451663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.451663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.122061 (E_RNA) where: Base-Base interactions energy: -717.976 where: short stacking energy: -291.512 Base-Backbone interact. energy: 1.429 local terms energy: -299.575812 where: bonds (distance) C4'-P energy: -59.744 bonds (distance) P-C4' energy: -58.078 flat angles C4'-P-C4' energy: -61.466 flat angles P-C4'-P energy: -47.160 tors. eta vs tors. theta energy: -73.127 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -859.030785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.030785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.881987 (E_RNA) where: Base-Base interactions energy: -606.520 where: short stacking energy: -234.315 Base-Backbone interact. energy: -1.977 local terms energy: -255.385253 where: bonds (distance) C4'-P energy: -61.151 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1314.275532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.275532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.861031 (E_RNA) where: Base-Base interactions energy: -924.701 where: short stacking energy: -373.360 Base-Backbone interact. energy: -2.749 local terms energy: -388.410594 where: bonds (distance) C4'-P energy: -81.241 bonds (distance) P-C4' energy: -77.253 flat angles C4'-P-C4' energy: -75.603 flat angles P-C4'-P energy: -50.660 tors. eta vs tors. theta energy: -103.654 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1278.190657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.190657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.473324 (E_RNA) where: Base-Base interactions energy: -904.600 where: short stacking energy: -370.038 Base-Backbone interact. energy: -0.504 local terms energy: -376.368906 where: bonds (distance) C4'-P energy: -70.130 bonds (distance) P-C4' energy: -75.964 flat angles C4'-P-C4' energy: -88.871 flat angles P-C4'-P energy: -45.974 tors. eta vs tors. theta energy: -95.430 Dist. restrs. and SS energy: 3.283 (S_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: 10 Temperature: 1.000000 Total energy: -1302.208728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.208728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.386290 (E_RNA) where: Base-Base interactions energy: -920.725 where: short stacking energy: -379.817 Base-Backbone interact. energy: 1.201 local terms energy: -382.862345 where: bonds (distance) C4'-P energy: -79.387 bonds (distance) P-C4' energy: -72.767 flat angles C4'-P-C4' energy: -74.331 flat angles P-C4'-P energy: -54.177 tors. eta vs tors. theta energy: -102.199 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1185.956519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.956519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.715562 (E_RNA) where: Base-Base interactions energy: -828.565 where: short stacking energy: -352.584 Base-Backbone interact. energy: -1.650 local terms energy: -358.500032 where: bonds (distance) C4'-P energy: -69.558 bonds (distance) P-C4' energy: -70.855 flat angles C4'-P-C4' energy: -82.142 flat angles P-C4'-P energy: -47.425 tors. eta vs tors. theta energy: -88.519 Dist. restrs. and SS energy: 2.759 (S_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: 10 Temperature: 1.100000 Total energy: -1129.676924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.676924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.242365 (E_RNA) where: Base-Base interactions energy: -791.869 where: short stacking energy: -330.335 Base-Backbone interact. energy: 1.347 local terms energy: -339.720952 where: bonds (distance) C4'-P energy: -62.552 bonds (distance) P-C4' energy: -71.565 flat angles C4'-P-C4' energy: -71.152 flat angles P-C4'-P energy: -46.333 tors. eta vs tors. theta energy: -88.119 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1003.932296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.932296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.636090 (E_RNA) where: Base-Base interactions energy: -676.594 where: short stacking energy: -287.000 Base-Backbone interact. energy: 0.305 local terms energy: -333.347128 where: bonds (distance) C4'-P energy: -60.126 bonds (distance) P-C4' energy: -74.799 flat angles C4'-P-C4' energy: -85.116 flat angles P-C4'-P energy: -46.071 tors. eta vs tors. theta energy: -67.235 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1016.977784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.977784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.217466 (E_RNA) where: Base-Base interactions energy: -698.557 where: short stacking energy: -285.815 Base-Backbone interact. energy: -1.350 local terms energy: -318.310627 where: bonds (distance) C4'-P energy: -53.755 bonds (distance) P-C4' energy: -68.954 flat angles C4'-P-C4' energy: -67.684 flat angles P-C4'-P energy: -52.696 tors. eta vs tors. theta energy: -75.223 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -900.433018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.433018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.598858 (E_RNA) where: Base-Base interactions energy: -629.701 where: short stacking energy: -275.456 Base-Backbone interact. energy: -0.624 local terms energy: -295.273835 where: bonds (distance) C4'-P energy: -67.984 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -65.179 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -74.138 Dist. restrs. and SS energy: 25.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -981.876010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.876010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.016385 (E_RNA) where: Base-Base interactions energy: -683.894 where: short stacking energy: -292.006 Base-Backbone interact. energy: -0.491 local terms energy: -299.630942 where: bonds (distance) C4'-P energy: -61.376 bonds (distance) P-C4' energy: -54.234 flat angles C4'-P-C4' energy: -72.696 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -73.632 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -899.157843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.157843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.094574 (E_RNA) where: Base-Base interactions energy: -630.945 where: short stacking energy: -265.174 Base-Backbone interact. energy: 3.398 local terms energy: -278.547614 where: bonds (distance) C4'-P energy: -53.489 bonds (distance) P-C4' energy: -57.604 flat angles C4'-P-C4' energy: -69.240 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -60.983 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1299.820155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.820155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.949011 (E_RNA) where: Base-Base interactions energy: -918.938 where: short stacking energy: -366.181 Base-Backbone interact. energy: -1.953 local terms energy: -380.058353 where: bonds (distance) C4'-P energy: -81.925 bonds (distance) P-C4' energy: -79.052 flat angles C4'-P-C4' energy: -80.199 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -95.214 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1318.299203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.299203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.991217 (E_RNA) where: Base-Base interactions energy: -903.841 where: short stacking energy: -389.938 Base-Backbone interact. energy: 0.827 local terms energy: -415.976878 where: bonds (distance) C4'-P energy: -77.331 bonds (distance) P-C4' energy: -86.667 flat angles C4'-P-C4' energy: -85.732 flat angles P-C4'-P energy: -58.166 tors. eta vs tors. theta energy: -108.082 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1286.630215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.630215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.943308 (E_RNA) where: Base-Base interactions energy: -911.337 where: short stacking energy: -388.597 Base-Backbone interact. energy: -1.521 local terms energy: -378.085437 where: bonds (distance) C4'-P energy: -77.910 bonds (distance) P-C4' energy: -76.154 flat angles C4'-P-C4' energy: -76.326 flat angles P-C4'-P energy: -42.961 tors. eta vs tors. theta energy: -104.735 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1229.705831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.705831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.739806 (E_RNA) where: Base-Base interactions energy: -873.598 where: short stacking energy: -369.174 Base-Backbone interact. energy: -0.337 local terms energy: -358.804794 where: bonds (distance) C4'-P energy: -61.188 bonds (distance) P-C4' energy: -77.659 flat angles C4'-P-C4' energy: -78.057 flat angles P-C4'-P energy: -51.675 tors. eta vs tors. theta energy: -90.226 Dist. restrs. and SS energy: 3.034 (S_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: 11 Temperature: 1.100000 Total energy: -1151.956672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.956672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.246058 (E_RNA) where: Base-Base interactions energy: -799.600 where: short stacking energy: -336.608 Base-Backbone interact. energy: -1.536 local terms energy: -352.110880 where: bonds (distance) C4'-P energy: -59.048 bonds (distance) P-C4' energy: -67.546 flat angles C4'-P-C4' energy: -80.758 flat angles P-C4'-P energy: -53.717 tors. eta vs tors. theta energy: -91.041 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1015.447736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.447736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.196812 (E_RNA) where: Base-Base interactions energy: -714.099 where: short stacking energy: -302.598 Base-Backbone interact. energy: 0.826 local terms energy: -313.924411 where: bonds (distance) C4'-P energy: -61.000 bonds (distance) P-C4' energy: -67.345 flat angles C4'-P-C4' energy: -71.667 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -74.339 Dist. restrs. and SS energy: 11.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1013.235049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.235049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.125254 (E_RNA) where: Base-Base interactions energy: -700.732 where: short stacking energy: -274.059 Base-Backbone interact. energy: -1.510 local terms energy: -312.883147 where: bonds (distance) C4'-P energy: -63.055 bonds (distance) P-C4' energy: -73.046 flat angles C4'-P-C4' energy: -68.062 flat angles P-C4'-P energy: -39.920 tors. eta vs tors. theta energy: -68.800 Dist. restrs. and SS energy: 1.890 (S_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: 11 Temperature: 1.250000 Total energy: -1030.112908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.112908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.355124 (E_RNA) where: Base-Base interactions energy: -708.180 where: short stacking energy: -298.262 Base-Backbone interact. energy: -1.512 local terms energy: -321.662870 where: bonds (distance) C4'-P energy: -64.975 bonds (distance) P-C4' energy: -65.095 flat angles C4'-P-C4' energy: -82.060 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -78.198 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -912.381227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.381227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.408008 (E_RNA) where: Base-Base interactions energy: -624.959 where: short stacking energy: -258.905 Base-Backbone interact. energy: 0.536 local terms energy: -304.985020 where: bonds (distance) C4'-P energy: -71.542 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -77.060 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -65.704 Dist. restrs. and SS energy: 17.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -971.263871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.263871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.730123 (E_RNA) where: Base-Base interactions energy: -678.286 where: short stacking energy: -278.264 Base-Backbone interact. energy: -1.373 local terms energy: -294.071020 where: bonds (distance) C4'-P energy: -67.246 bonds (distance) P-C4' energy: -59.134 flat angles C4'-P-C4' energy: -72.179 flat angles P-C4'-P energy: -45.126 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1371.459079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.459079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.202557 (E_RNA) where: Base-Base interactions energy: -976.770 where: short stacking energy: -409.595 Base-Backbone interact. energy: -1.202 local terms energy: -394.230323 where: bonds (distance) C4'-P energy: -77.860 bonds (distance) P-C4' energy: -74.131 flat angles C4'-P-C4' energy: -88.783 flat angles P-C4'-P energy: -48.734 tors. eta vs tors. theta energy: -104.723 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. 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: -1294.592421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.592421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.279610 (E_RNA) where: Base-Base interactions energy: -923.540 where: short stacking energy: -374.244 Base-Backbone interact. energy: -3.777 local terms energy: -368.962460 where: bonds (distance) C4'-P energy: -80.930 bonds (distance) P-C4' energy: -64.286 flat angles C4'-P-C4' energy: -79.707 flat angles P-C4'-P energy: -50.188 tors. eta vs tors. theta energy: -93.852 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. 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: -1318.777511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.777511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.309045 (E_RNA) where: Base-Base interactions energy: -940.571 where: short stacking energy: -396.347 Base-Backbone interact. energy: 4.487 local terms energy: -383.225723 where: bonds (distance) C4'-P energy: -60.419 bonds (distance) P-C4' energy: -71.100 flat angles C4'-P-C4' energy: -75.409 flat angles P-C4'-P energy: -63.789 tors. eta vs tors. theta energy: -112.508 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1206.893933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.893933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.893999 (E_RNA) where: Base-Base interactions energy: -843.998 where: short stacking energy: -370.136 Base-Backbone interact. energy: 0.304 local terms energy: -367.199597 where: bonds (distance) C4'-P energy: -69.625 bonds (distance) P-C4' energy: -77.180 flat angles C4'-P-C4' energy: -74.403 flat angles P-C4'-P energy: -49.062 tors. eta vs tors. theta energy: -96.930 Dist. restrs. and SS energy: 4.000 (S_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: 12 Temperature: 1.100000 Total energy: -1178.011928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.011928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.860370 (E_RNA) where: Base-Base interactions energy: -855.025 where: short stacking energy: -356.601 Base-Backbone interact. energy: -2.638 local terms energy: -321.196925 where: bonds (distance) C4'-P energy: -60.135 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -73.917 flat angles P-C4'-P energy: -44.246 tors. eta vs tors. theta energy: -95.571 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1017.851197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.851197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.815022 (E_RNA) where: Base-Base interactions energy: -713.674 where: short stacking energy: -304.010 Base-Backbone interact. energy: 1.968 local terms energy: -312.108472 where: bonds (distance) C4'-P energy: -69.543 bonds (distance) P-C4' energy: -63.899 flat angles C4'-P-C4' energy: -69.673 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -78.073 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1047.465336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.465336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.497855 (E_RNA) where: Base-Base interactions energy: -763.164 where: short stacking energy: -298.529 Base-Backbone interact. energy: 0.046 local terms energy: -285.379339 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -65.112 flat angles C4'-P-C4' energy: -58.580 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -73.537 Dist. restrs. and SS energy: 1.033 (S_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: 12 Temperature: 1.250000 Total energy: -1074.873560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.873560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.180399 (E_RNA) where: Base-Base interactions energy: -752.961 where: short stacking energy: -317.721 Base-Backbone interact. energy: -1.335 local terms energy: -321.884238 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -74.673 flat angles C4'-P-C4' energy: -74.128 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -86.172 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -932.872846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.872846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.789355 (E_RNA) where: Base-Base interactions energy: -643.801 where: short stacking energy: -274.175 Base-Backbone interact. energy: 2.064 local terms energy: -295.051834 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -60.221 flat angles C4'-P-C4' energy: -60.680 flat angles P-C4'-P energy: -52.321 tors. eta vs tors. theta energy: -67.492 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -916.440427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.440427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.094376 (E_RNA) where: Base-Base interactions energy: -620.400 where: short stacking energy: -274.020 Base-Backbone interact. energy: 2.360 local terms energy: -323.053673 where: bonds (distance) C4'-P energy: -60.138 bonds (distance) P-C4' energy: -67.048 flat angles C4'-P-C4' energy: -78.227 flat angles P-C4'-P energy: -46.786 tors. eta vs tors. theta energy: -70.855 Dist. restrs. and SS energy: 24.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1354.259244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.259244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.866079 (E_RNA) where: Base-Base interactions energy: -948.579 where: short stacking energy: -403.163 Base-Backbone interact. energy: -1.335 local terms energy: -404.951643 where: bonds (distance) C4'-P energy: -78.087 bonds (distance) P-C4' energy: -71.067 flat angles C4'-P-C4' energy: -80.460 flat angles P-C4'-P energy: -66.832 tors. eta vs tors. theta energy: -108.505 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1333.899499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.899499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.397665 (E_RNA) where: Base-Base interactions energy: -948.489 where: short stacking energy: -402.303 Base-Backbone interact. energy: -2.069 local terms energy: -383.839303 where: bonds (distance) C4'-P energy: -64.710 bonds (distance) P-C4' energy: -75.678 flat angles C4'-P-C4' energy: -80.772 flat angles P-C4'-P energy: -50.382 tors. eta vs tors. theta energy: -112.297 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1253.829839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.829839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.864285 (E_RNA) where: Base-Base interactions energy: -885.193 where: short stacking energy: -352.304 Base-Backbone interact. energy: 1.808 local terms energy: -372.478886 where: bonds (distance) C4'-P energy: -74.353 bonds (distance) P-C4' energy: -70.776 flat angles C4'-P-C4' energy: -86.039 flat angles P-C4'-P energy: -45.611 tors. eta vs tors. theta energy: -95.700 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1211.901374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.901374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.150304 (E_RNA) where: Base-Base interactions energy: -851.979 where: short stacking energy: -365.906 Base-Backbone interact. energy: -0.740 local terms energy: -362.431983 where: bonds (distance) C4'-P energy: -63.017 bonds (distance) P-C4' energy: -75.918 flat angles C4'-P-C4' energy: -77.279 flat angles P-C4'-P energy: -54.565 tors. eta vs tors. theta energy: -91.654 Dist. restrs. and SS energy: 3.249 (S_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: 13 Temperature: 1.100000 Total energy: -1195.178332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.178332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.169682 (E_RNA) where: Base-Base interactions energy: -839.908 where: short stacking energy: -358.250 Base-Backbone interact. energy: 1.314 local terms energy: -357.576542 where: bonds (distance) C4'-P energy: -64.509 bonds (distance) P-C4' energy: -62.121 flat angles C4'-P-C4' energy: -71.430 flat angles P-C4'-P energy: -56.275 tors. eta vs tors. theta energy: -103.243 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1088.860357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.860357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.492243 (E_RNA) where: Base-Base interactions energy: -761.932 where: short stacking energy: -303.841 Base-Backbone interact. energy: -0.436 local terms energy: -327.124138 where: bonds (distance) C4'-P energy: -59.925 bonds (distance) P-C4' energy: -73.269 flat angles C4'-P-C4' energy: -57.826 flat angles P-C4'-P energy: -54.705 tors. eta vs tors. theta energy: -81.399 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1044.681432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.681432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.409905 (E_RNA) where: Base-Base interactions energy: -741.588 where: short stacking energy: -288.016 Base-Backbone interact. energy: -1.901 local terms energy: -305.921145 where: bonds (distance) C4'-P energy: -58.220 bonds (distance) P-C4' energy: -75.578 flat angles C4'-P-C4' energy: -59.811 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -74.608 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1111.707989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.707989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.226074 (E_RNA) where: Base-Base interactions energy: -767.103 where: short stacking energy: -325.030 Base-Backbone interact. energy: 0.436 local terms energy: -346.558136 where: bonds (distance) C4'-P energy: -63.025 bonds (distance) P-C4' energy: -71.201 flat angles C4'-P-C4' energy: -72.068 flat angles P-C4'-P energy: -51.739 tors. eta vs tors. theta energy: -88.524 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -978.784149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.784149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.768148 (E_RNA) where: Base-Base interactions energy: -690.272 where: short stacking energy: -268.725 Base-Backbone interact. energy: -1.180 local terms energy: -291.316499 where: bonds (distance) C4'-P energy: -59.344 bonds (distance) P-C4' energy: -71.428 flat angles C4'-P-C4' energy: -74.720 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -56.916 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -854.593649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.593649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.706836 (E_RNA) where: Base-Base interactions energy: -590.812 where: short stacking energy: -235.371 Base-Backbone interact. energy: 1.895 local terms energy: -270.790044 where: bonds (distance) C4'-P energy: -57.855 bonds (distance) P-C4' energy: -62.029 flat angles C4'-P-C4' energy: -61.795 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -54.328 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1398.278948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.278948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.690170 (E_RNA) where: Base-Base interactions energy: -974.150 where: short stacking energy: -414.282 Base-Backbone interact. energy: 0.294 local terms energy: -424.834905 where: bonds (distance) C4'-P energy: -66.656 bonds (distance) P-C4' energy: -77.478 flat angles C4'-P-C4' energy: -92.200 flat angles P-C4'-P energy: -68.796 tors. eta vs tors. theta energy: -119.705 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1354.258103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.258103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.512639 (E_RNA) where: Base-Base interactions energy: -942.535 where: short stacking energy: -411.072 Base-Backbone interact. energy: -1.600 local terms energy: -410.377836 where: bonds (distance) C4'-P energy: -72.231 bonds (distance) P-C4' energy: -79.075 flat angles C4'-P-C4' energy: -87.402 flat angles P-C4'-P energy: -56.834 tors. eta vs tors. theta energy: -114.836 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1287.031685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.031685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.647557 (E_RNA) where: Base-Base interactions energy: -907.404 where: short stacking energy: -377.659 Base-Backbone interact. energy: -1.194 local terms energy: -379.049576 where: bonds (distance) C4'-P energy: -66.620 bonds (distance) P-C4' energy: -75.520 flat angles C4'-P-C4' energy: -80.478 flat angles P-C4'-P energy: -48.666 tors. eta vs tors. theta energy: -107.765 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1250.290041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.290041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.491521 (E_RNA) where: Base-Base interactions energy: -871.479 where: short stacking energy: -378.915 Base-Backbone interact. energy: 1.235 local terms energy: -383.247584 where: bonds (distance) C4'-P energy: -65.749 bonds (distance) P-C4' energy: -80.632 flat angles C4'-P-C4' energy: -77.204 flat angles P-C4'-P energy: -57.082 tors. eta vs tors. theta energy: -102.581 Dist. restrs. and SS energy: 3.201 (S_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: 14 Temperature: 1.100000 Total energy: -1189.294924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.294924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.697561 (E_RNA) where: Base-Base interactions energy: -849.503 where: short stacking energy: -346.344 Base-Backbone interact. energy: -0.997 local terms energy: -339.197474 where: bonds (distance) C4'-P energy: -67.021 bonds (distance) P-C4' energy: -57.515 flat angles C4'-P-C4' energy: -81.200 flat angles P-C4'-P energy: -46.597 tors. eta vs tors. theta energy: -86.866 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1086.279614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.279614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.868876 (E_RNA) where: Base-Base interactions energy: -772.214 where: short stacking energy: -324.860 Base-Backbone interact. energy: -2.130 local terms energy: -312.524972 where: bonds (distance) C4'-P energy: -61.111 bonds (distance) P-C4' energy: -66.275 flat angles C4'-P-C4' energy: -68.564 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -76.240 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1157.528740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.528740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.424288 (E_RNA) where: Base-Base interactions energy: -823.625 where: short stacking energy: -330.719 Base-Backbone interact. energy: -2.285 local terms energy: -332.514099 where: bonds (distance) C4'-P energy: -56.659 bonds (distance) P-C4' energy: -72.275 flat angles C4'-P-C4' energy: -79.002 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -85.636 Dist. restrs. and SS energy: 0.896 (S_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: 14 Temperature: 1.250000 Total energy: -998.379859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.379859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.933803 (E_RNA) where: Base-Base interactions energy: -692.005 where: short stacking energy: -273.678 Base-Backbone interact. energy: -3.611 local terms energy: -309.317753 where: bonds (distance) C4'-P energy: -55.658 bonds (distance) P-C4' energy: -66.754 flat angles C4'-P-C4' energy: -77.360 flat angles P-C4'-P energy: -44.326 tors. eta vs tors. theta energy: -65.220 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -994.711038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.711038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.795216 (E_RNA) where: Base-Base interactions energy: -707.863 where: short stacking energy: -287.867 Base-Backbone interact. energy: 5.152 local terms energy: -300.084413 where: bonds (distance) C4'-P energy: -59.402 bonds (distance) P-C4' energy: -65.056 flat angles C4'-P-C4' energy: -65.588 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -71.347 Dist. restrs. and SS energy: 8.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -848.672570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.672570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.998416 (E_RNA) where: Base-Base interactions energy: -598.630 where: short stacking energy: -253.125 Base-Backbone interact. energy: 2.452 local terms energy: -256.819552 where: bonds (distance) C4'-P energy: -58.618 bonds (distance) P-C4' energy: -54.898 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -55.171 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1406.504406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.504406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.800267 (E_RNA) where: Base-Base interactions energy: -990.939 where: short stacking energy: -426.483 Base-Backbone interact. energy: -2.596 local terms energy: -413.265784 where: bonds (distance) C4'-P energy: -84.520 bonds (distance) P-C4' energy: -74.353 flat angles C4'-P-C4' energy: -84.722 flat angles P-C4'-P energy: -48.211 tors. eta vs tors. theta energy: -121.460 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1339.470465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.470465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.931526 (E_RNA) where: Base-Base interactions energy: -950.288 where: short stacking energy: -389.655 Base-Backbone interact. energy: 0.329 local terms energy: -389.973254 where: bonds (distance) C4'-P energy: -83.230 bonds (distance) P-C4' energy: -70.583 flat angles C4'-P-C4' energy: -82.473 flat angles P-C4'-P energy: -48.226 tors. eta vs tors. theta energy: -105.462 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1284.857910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.857910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.738254 (E_RNA) where: Base-Base interactions energy: -904.760 where: short stacking energy: -369.453 Base-Backbone interact. energy: -3.738 local terms energy: -377.240410 where: bonds (distance) C4'-P energy: -72.982 bonds (distance) P-C4' energy: -69.971 flat angles C4'-P-C4' energy: -85.451 flat angles P-C4'-P energy: -56.257 tors. eta vs tors. theta energy: -92.579 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1271.099300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.099300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.252935 (E_RNA) where: Base-Base interactions energy: -900.679 where: short stacking energy: -376.279 Base-Backbone interact. energy: -1.591 local terms energy: -371.982809 where: bonds (distance) C4'-P energy: -63.017 bonds (distance) P-C4' energy: -71.351 flat angles C4'-P-C4' energy: -78.779 flat angles P-C4'-P energy: -50.687 tors. eta vs tors. theta energy: -108.148 Dist. restrs. and SS energy: 3.154 (S_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: 15 Temperature: 1.100000 Total energy: -1178.396297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.396297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.900294 (E_RNA) where: Base-Base interactions energy: -820.342 where: short stacking energy: -347.314 Base-Backbone interact. energy: -0.881 local terms energy: -357.677788 where: bonds (distance) C4'-P energy: -71.710 bonds (distance) P-C4' energy: -64.498 flat angles C4'-P-C4' energy: -81.707 flat angles P-C4'-P energy: -44.533 tors. eta vs tors. theta energy: -95.230 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1198.832427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.832427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.321626 (E_RNA) where: Base-Base interactions energy: -831.595 where: short stacking energy: -352.608 Base-Backbone interact. energy: -1.137 local terms energy: -366.589412 where: bonds (distance) C4'-P energy: -61.502 bonds (distance) P-C4' energy: -73.239 flat angles C4'-P-C4' energy: -72.131 flat angles P-C4'-P energy: -61.760 tors. eta vs tors. theta energy: -97.957 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1063.753238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.753238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.531046 (E_RNA) where: Base-Base interactions energy: -748.854 where: short stacking energy: -312.982 Base-Backbone interact. energy: -1.265 local terms energy: -315.412119 where: bonds (distance) C4'-P energy: -63.203 bonds (distance) P-C4' energy: -75.360 flat angles C4'-P-C4' energy: -65.298 flat angles P-C4'-P energy: -43.560 tors. eta vs tors. theta energy: -67.991 Dist. restrs. and SS energy: 1.778 (S_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: 15 Temperature: 1.250000 Total energy: -1051.354049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.354049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.773819 (E_RNA) where: Base-Base interactions energy: -731.089 where: short stacking energy: -294.914 Base-Backbone interact. energy: 0.773 local terms energy: -322.457411 where: bonds (distance) C4'-P energy: -68.966 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -56.385 flat angles P-C4'-P energy: -53.235 tors. eta vs tors. theta energy: -87.464 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -979.813689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.813689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.946585 (E_RNA) where: Base-Base interactions energy: -694.601 where: short stacking energy: -296.728 Base-Backbone interact. energy: 1.565 local terms energy: -292.910386 where: bonds (distance) C4'-P energy: -54.667 bonds (distance) P-C4' energy: -72.076 flat angles C4'-P-C4' energy: -60.024 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -63.533 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -956.786092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.786092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.940598 (E_RNA) where: Base-Base interactions energy: -671.712 where: short stacking energy: -272.425 Base-Backbone interact. energy: -1.578 local terms energy: -285.651014 where: bonds (distance) C4'-P energy: -64.980 bonds (distance) P-C4' energy: -59.933 flat angles C4'-P-C4' energy: -69.016 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -63.751 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1423.479632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.479632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.980236 (E_RNA) where: Base-Base interactions energy: -1003.350 where: short stacking energy: -422.001 Base-Backbone interact. energy: -1.173 local terms energy: -419.457489 where: bonds (distance) C4'-P energy: -73.884 bonds (distance) P-C4' energy: -81.783 flat angles C4'-P-C4' energy: -91.436 flat angles P-C4'-P energy: -53.524 tors. eta vs tors. theta energy: -118.830 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1361.981478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.981478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.491278 (E_RNA) where: Base-Base interactions energy: -961.582 where: short stacking energy: -399.636 Base-Backbone interact. energy: -0.976 local terms energy: -399.933115 where: bonds (distance) C4'-P energy: -77.060 bonds (distance) P-C4' energy: -69.205 flat angles C4'-P-C4' energy: -84.897 flat angles P-C4'-P energy: -60.066 tors. eta vs tors. theta energy: -108.706 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1314.245699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.245699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.787578 (E_RNA) where: Base-Base interactions energy: -928.999 where: short stacking energy: -408.145 Base-Backbone interact. energy: -0.978 local terms energy: -386.811009 where: bonds (distance) C4'-P energy: -59.307 bonds (distance) P-C4' energy: -76.435 flat angles C4'-P-C4' energy: -79.332 flat angles P-C4'-P energy: -57.053 tors. eta vs tors. theta energy: -114.684 Dist. restrs. and SS energy: 2.542 (S_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: 16 Temperature: 1.050000 Total energy: -1290.979590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.979590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.737921 (E_RNA) where: Base-Base interactions energy: -910.261 where: short stacking energy: -395.063 Base-Backbone interact. energy: -0.886 local terms energy: -381.590655 where: bonds (distance) C4'-P energy: -68.365 bonds (distance) P-C4' energy: -63.204 flat angles C4'-P-C4' energy: -83.930 flat angles P-C4'-P energy: -56.774 tors. eta vs tors. theta energy: -109.317 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1206.476956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.476956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.819451 (E_RNA) where: Base-Base interactions energy: -832.454 where: short stacking energy: -348.465 Base-Backbone interact. energy: -1.240 local terms energy: -373.125807 where: bonds (distance) C4'-P energy: -80.410 bonds (distance) P-C4' energy: -61.442 flat angles C4'-P-C4' energy: -86.612 flat angles P-C4'-P energy: -48.296 tors. eta vs tors. theta energy: -96.366 Dist. restrs. and SS energy: 0.342 (S_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: 16 Temperature: 1.150000 Total energy: -1166.072958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.072958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.302368 (E_RNA) where: Base-Base interactions energy: -830.958 where: short stacking energy: -325.191 Base-Backbone interact. energy: -1.313 local terms energy: -335.031227 where: bonds (distance) C4'-P energy: -59.199 bonds (distance) P-C4' energy: -64.347 flat angles C4'-P-C4' energy: -70.144 flat angles P-C4'-P energy: -46.247 tors. eta vs tors. theta energy: -95.094 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1053.805754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.805754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.707924 (E_RNA) where: Base-Base interactions energy: -741.437 where: short stacking energy: -291.127 Base-Backbone interact. energy: -0.048 local terms energy: -313.222879 where: bonds (distance) C4'-P energy: -56.991 bonds (distance) P-C4' energy: -62.181 flat angles C4'-P-C4' energy: -75.457 flat angles P-C4'-P energy: -42.864 tors. eta vs tors. theta energy: -75.730 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1038.961222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.961222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.533828 (E_RNA) where: Base-Base interactions energy: -733.370 where: short stacking energy: -297.537 Base-Backbone interact. energy: 0.506 local terms energy: -306.669163 where: bonds (distance) C4'-P energy: -55.950 bonds (distance) P-C4' energy: -73.581 flat angles C4'-P-C4' energy: -70.797 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -70.841 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -993.225603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.225603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.393228 (E_RNA) where: Base-Base interactions energy: -693.558 where: short stacking energy: -275.495 Base-Backbone interact. energy: -0.674 local terms energy: -300.161947 where: bonds (distance) C4'-P energy: -68.221 bonds (distance) P-C4' energy: -62.872 flat angles C4'-P-C4' energy: -66.766 flat angles P-C4'-P energy: -39.833 tors. eta vs tors. theta energy: -62.470 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -910.574384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.574384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.517529 (E_RNA) where: Base-Base interactions energy: -656.768 where: short stacking energy: -272.641 Base-Backbone interact. energy: 1.449 local terms energy: -261.198869 where: bonds (distance) C4'-P energy: -56.457 bonds (distance) P-C4' energy: -53.482 flat angles C4'-P-C4' energy: -67.511 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -67.136 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1431.195992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.195992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.343866 (E_RNA) where: Base-Base interactions energy: -1006.689 where: short stacking energy: -421.131 Base-Backbone interact. energy: -1.731 local terms energy: -423.923484 where: bonds (distance) C4'-P energy: -70.651 bonds (distance) P-C4' energy: -84.125 flat angles C4'-P-C4' energy: -89.934 flat angles P-C4'-P energy: -58.726 tors. eta vs tors. theta energy: -120.487 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1363.031255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.031255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.378066 (E_RNA) where: Base-Base interactions energy: -939.901 where: short stacking energy: -412.552 Base-Backbone interact. energy: -1.415 local terms energy: -422.061769 where: bonds (distance) C4'-P energy: -78.409 bonds (distance) P-C4' energy: -81.899 flat angles C4'-P-C4' energy: -91.511 flat angles P-C4'-P energy: -62.808 tors. eta vs tors. theta energy: -107.436 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1350.884769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.884769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.703106 (E_RNA) where: Base-Base interactions energy: -948.302 where: short stacking energy: -391.124 Base-Backbone interact. energy: -1.152 local terms energy: -405.249255 where: bonds (distance) C4'-P energy: -72.403 bonds (distance) P-C4' energy: -71.814 flat angles C4'-P-C4' energy: -82.257 flat angles P-C4'-P energy: -65.811 tors. eta vs tors. theta energy: -112.964 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1259.271973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.271973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.192494 (E_RNA) where: Base-Base interactions energy: -890.193 where: short stacking energy: -372.066 Base-Backbone interact. energy: -1.368 local terms energy: -368.631743 where: bonds (distance) C4'-P energy: -70.378 bonds (distance) P-C4' energy: -69.823 flat angles C4'-P-C4' energy: -75.261 flat angles P-C4'-P energy: -52.873 tors. eta vs tors. theta energy: -100.297 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1223.083793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.083793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.393537 (E_RNA) where: Base-Base interactions energy: -863.311 where: short stacking energy: -379.189 Base-Backbone interact. energy: -0.498 local terms energy: -359.585023 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -72.363 flat angles C4'-P-C4' energy: -81.198 flat angles P-C4'-P energy: -51.793 tors. eta vs tors. theta energy: -103.720 Dist. restrs. and SS energy: 0.310 (S_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: 17 Temperature: 1.150000 Total energy: -1145.377335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.377335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.062956 (E_RNA) where: Base-Base interactions energy: -798.186 where: short stacking energy: -328.400 Base-Backbone interact. energy: -2.309 local terms energy: -345.568612 where: bonds (distance) C4'-P energy: -72.795 bonds (distance) P-C4' energy: -75.004 flat angles C4'-P-C4' energy: -70.634 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -86.716 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1087.693117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.693117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.292104 (E_RNA) where: Base-Base interactions energy: -788.583 where: short stacking energy: -319.494 Base-Backbone interact. energy: -1.384 local terms energy: -299.325227 where: bonds (distance) C4'-P energy: -58.323 bonds (distance) P-C4' energy: -66.560 flat angles C4'-P-C4' energy: -67.399 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -72.220 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -998.155035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.155035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.814609 (E_RNA) where: Base-Base interactions energy: -678.505 where: short stacking energy: -278.693 Base-Backbone interact. energy: 0.910 local terms energy: -328.219680 where: bonds (distance) C4'-P energy: -56.679 bonds (distance) P-C4' energy: -71.068 flat angles C4'-P-C4' energy: -77.395 flat angles P-C4'-P energy: -41.558 tors. eta vs tors. theta energy: -81.519 Dist. restrs. and SS energy: 7.660 (S_DIST_RNA) chem. 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: -1008.374362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.374362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.746632 (E_RNA) where: Base-Base interactions energy: -704.847 where: short stacking energy: -303.096 Base-Backbone interact. energy: 0.281 local terms energy: -305.180382 where: bonds (distance) C4'-P energy: -73.658 bonds (distance) P-C4' energy: -65.625 flat angles C4'-P-C4' energy: -59.965 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -75.771 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -915.888938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.888938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.122780 (E_RNA) where: Base-Base interactions energy: -645.170 where: short stacking energy: -248.987 Base-Backbone interact. energy: -1.038 local terms energy: -271.915016 where: bonds (distance) C4'-P energy: -54.472 bonds (distance) P-C4' energy: -57.347 flat angles C4'-P-C4' energy: -63.532 flat angles P-C4'-P energy: -44.637 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1413.466476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.466476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.895378 (E_RNA) where: Base-Base interactions energy: -981.425 where: short stacking energy: -420.009 Base-Backbone interact. energy: -0.519 local terms energy: -431.951588 where: bonds (distance) C4'-P energy: -70.092 bonds (distance) P-C4' energy: -86.782 flat angles C4'-P-C4' energy: -94.137 flat angles P-C4'-P energy: -63.156 tors. eta vs tors. theta energy: -117.783 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1356.910043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.910043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.374377 (E_RNA) where: Base-Base interactions energy: -956.915 where: short stacking energy: -405.965 Base-Backbone interact. energy: -0.532 local terms energy: -399.928165 where: bonds (distance) C4'-P energy: -70.070 bonds (distance) P-C4' energy: -71.993 flat angles C4'-P-C4' energy: -87.391 flat angles P-C4'-P energy: -61.021 tors. eta vs tors. theta energy: -109.453 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1355.207107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.207107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.778986 (E_RNA) where: Base-Base interactions energy: -954.984 where: short stacking energy: -413.788 Base-Backbone interact. energy: -1.065 local terms energy: -401.730191 where: bonds (distance) C4'-P energy: -71.969 bonds (distance) P-C4' energy: -74.675 flat angles C4'-P-C4' energy: -82.610 flat angles P-C4'-P energy: -52.625 tors. eta vs tors. theta energy: -119.851 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1300.767423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.767423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.706023 (E_RNA) where: Base-Base interactions energy: -915.119 where: short stacking energy: -393.842 Base-Backbone interact. energy: -0.589 local terms energy: -385.997748 where: bonds (distance) C4'-P energy: -58.834 bonds (distance) P-C4' energy: -77.898 flat angles C4'-P-C4' energy: -83.724 flat angles P-C4'-P energy: -50.943 tors. eta vs tors. theta energy: -114.599 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1249.054212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.054212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.665362 (E_RNA) where: Base-Base interactions energy: -881.020 where: short stacking energy: -372.585 Base-Backbone interact. energy: -1.448 local terms energy: -367.197332 where: bonds (distance) C4'-P energy: -62.547 bonds (distance) P-C4' energy: -72.191 flat angles C4'-P-C4' energy: -84.315 flat angles P-C4'-P energy: -55.902 tors. eta vs tors. theta energy: -92.243 Dist. restrs. and SS energy: 0.611 (S_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: 18 Temperature: 1.150000 Total energy: -1176.750578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.750578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.670503 (E_RNA) where: Base-Base interactions energy: -821.162 where: short stacking energy: -348.080 Base-Backbone interact. energy: -2.413 local terms energy: -354.095955 where: bonds (distance) C4'-P energy: -63.641 bonds (distance) P-C4' energy: -84.861 flat angles C4'-P-C4' energy: -75.487 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -93.682 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1106.135030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.135030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.853751 (E_RNA) where: Base-Base interactions energy: -767.920 where: short stacking energy: -335.053 Base-Backbone interact. energy: -2.626 local terms energy: -337.307886 where: bonds (distance) C4'-P energy: -55.911 bonds (distance) P-C4' energy: -65.010 flat angles C4'-P-C4' energy: -78.014 flat angles P-C4'-P energy: -55.814 tors. eta vs tors. theta energy: -82.559 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1055.241271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.241271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.275890 (E_RNA) where: Base-Base interactions energy: -728.505 where: short stacking energy: -297.030 Base-Backbone interact. energy: -0.175 local terms energy: -328.596259 where: bonds (distance) C4'-P energy: -67.175 bonds (distance) P-C4' energy: -64.271 flat angles C4'-P-C4' energy: -66.128 flat angles P-C4'-P energy: -49.877 tors. eta vs tors. theta energy: -81.145 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1006.276484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.276484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.793752 (E_RNA) where: Base-Base interactions energy: -704.979 where: short stacking energy: -308.223 Base-Backbone interact. energy: 2.648 local terms energy: -305.462591 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -64.715 flat angles C4'-P-C4' energy: -77.321 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -81.900 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. 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: -972.565196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.565196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.421597 (E_RNA) where: Base-Base interactions energy: -703.927 where: short stacking energy: -291.094 Base-Backbone interact. energy: -0.133 local terms energy: -269.361460 where: bonds (distance) C4'-P energy: -54.992 bonds (distance) P-C4' energy: -57.733 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -76.695 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1421.907010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.907010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.232183 (E_RNA) where: Base-Base interactions energy: -1000.254 where: short stacking energy: -438.222 Base-Backbone interact. energy: -0.703 local terms energy: -421.275471 where: bonds (distance) C4'-P energy: -64.510 bonds (distance) P-C4' energy: -68.719 flat angles C4'-P-C4' energy: -95.208 flat angles P-C4'-P energy: -66.235 tors. eta vs tors. theta energy: -126.603 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1388.363347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.363347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.323082 (E_RNA) where: Base-Base interactions energy: -980.887 where: short stacking energy: -420.401 Base-Backbone interact. energy: -0.523 local terms energy: -408.913436 where: bonds (distance) C4'-P energy: -72.701 bonds (distance) P-C4' energy: -71.176 flat angles C4'-P-C4' energy: -87.907 flat angles P-C4'-P energy: -53.777 tors. eta vs tors. theta energy: -123.353 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1331.657330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.657330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.511853 (E_RNA) where: Base-Base interactions energy: -937.795 where: short stacking energy: -391.808 Base-Backbone interact. energy: -2.727 local terms energy: -391.989670 where: bonds (distance) C4'-P energy: -66.595 bonds (distance) P-C4' energy: -78.843 flat angles C4'-P-C4' energy: -86.595 flat angles P-C4'-P energy: -54.376 tors. eta vs tors. theta energy: -105.581 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1291.661488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.661488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.400571 (E_RNA) where: Base-Base interactions energy: -916.353 where: short stacking energy: -389.798 Base-Backbone interact. energy: 2.328 local terms energy: -378.375324 where: bonds (distance) C4'-P energy: -65.995 bonds (distance) P-C4' energy: -74.487 flat angles C4'-P-C4' energy: -83.665 flat angles P-C4'-P energy: -48.857 tors. eta vs tors. theta energy: -105.371 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1219.930876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.930876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.481187 (E_RNA) where: Base-Base interactions energy: -854.189 where: short stacking energy: -366.572 Base-Backbone interact. energy: -2.329 local terms energy: -363.963669 where: bonds (distance) C4'-P energy: -65.021 bonds (distance) P-C4' energy: -64.883 flat angles C4'-P-C4' energy: -80.250 flat angles P-C4'-P energy: -58.187 tors. eta vs tors. theta energy: -95.623 Dist. restrs. and SS energy: 0.550 (S_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: 19 Temperature: 1.150000 Total energy: -1200.763901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.763901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.567781 (E_RNA) where: Base-Base interactions energy: -862.702 where: short stacking energy: -350.983 Base-Backbone interact. energy: -1.023 local terms energy: -337.842878 where: bonds (distance) C4'-P energy: -55.451 bonds (distance) P-C4' energy: -61.887 flat angles C4'-P-C4' energy: -72.238 flat angles P-C4'-P energy: -51.185 tors. eta vs tors. theta energy: -97.082 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1112.237932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.237932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.942850 (E_RNA) where: Base-Base interactions energy: -771.674 where: short stacking energy: -316.140 Base-Backbone interact. energy: -1.369 local terms energy: -340.899312 where: bonds (distance) C4'-P energy: -70.105 bonds (distance) P-C4' energy: -70.121 flat angles C4'-P-C4' energy: -66.947 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -93.344 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1065.935687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.935687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.779892 (E_RNA) where: Base-Base interactions energy: -749.049 where: short stacking energy: -307.383 Base-Backbone interact. energy: -1.556 local terms energy: -318.174427 where: bonds (distance) C4'-P energy: -55.964 bonds (distance) P-C4' energy: -59.083 flat angles C4'-P-C4' energy: -73.940 flat angles P-C4'-P energy: -55.310 tors. eta vs tors. theta energy: -73.878 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1001.247193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.247193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.337887 (E_RNA) where: Base-Base interactions energy: -693.218 where: short stacking energy: -297.388 Base-Backbone interact. energy: -1.108 local terms energy: -309.012453 where: bonds (distance) C4'-P energy: -64.295 bonds (distance) P-C4' energy: -64.590 flat angles C4'-P-C4' energy: -62.352 flat angles P-C4'-P energy: -42.727 tors. eta vs tors. theta energy: -75.048 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. 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: -959.431017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.431017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.199387 (E_RNA) where: Base-Base interactions energy: -657.783 where: short stacking energy: -273.370 Base-Backbone interact. energy: 2.363 local terms energy: -305.779573 where: bonds (distance) C4'-P energy: -61.546 bonds (distance) P-C4' energy: -65.504 flat angles C4'-P-C4' energy: -67.095 flat angles P-C4'-P energy: -45.319 tors. eta vs tors. theta energy: -66.316 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1434.336344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.336344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.952359 (E_RNA) where: Base-Base interactions energy: -1010.058 where: short stacking energy: -444.871 Base-Backbone interact. energy: -1.319 local terms energy: -423.574695 where: bonds (distance) C4'-P energy: -73.866 bonds (distance) P-C4' energy: -77.032 flat angles C4'-P-C4' energy: -94.097 flat angles P-C4'-P energy: -58.483 tors. eta vs tors. theta energy: -120.096 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1375.763583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.763583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.934397 (E_RNA) where: Base-Base interactions energy: -965.186 where: short stacking energy: -402.175 Base-Backbone interact. energy: -0.277 local terms energy: -413.471571 where: bonds (distance) C4'-P energy: -71.125 bonds (distance) P-C4' energy: -84.773 flat angles C4'-P-C4' energy: -81.683 flat angles P-C4'-P energy: -52.590 tors. eta vs tors. theta energy: -123.300 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1355.129198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.129198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.078442 (E_RNA) where: Base-Base interactions energy: -951.007 where: short stacking energy: -417.643 Base-Backbone interact. energy: -1.464 local terms energy: -403.607666 where: bonds (distance) C4'-P energy: -58.192 bonds (distance) P-C4' energy: -81.372 flat angles C4'-P-C4' energy: -83.574 flat angles P-C4'-P energy: -66.745 tors. eta vs tors. theta energy: -113.724 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1305.454483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.454483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.876638 (E_RNA) where: Base-Base interactions energy: -916.595 where: short stacking energy: -392.968 Base-Backbone interact. energy: -1.529 local terms energy: -387.753313 where: bonds (distance) C4'-P energy: -73.747 bonds (distance) P-C4' energy: -74.684 flat angles C4'-P-C4' energy: -84.966 flat angles P-C4'-P energy: -43.934 tors. eta vs tors. theta energy: -110.423 Dist. restrs. and SS energy: 0.422 (S_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: 20 Temperature: 1.100000 Total energy: -1239.983102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.983102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.853267 (E_RNA) where: Base-Base interactions energy: -860.291 where: short stacking energy: -358.161 Base-Backbone interact. energy: 0.663 local terms energy: -381.225113 where: bonds (distance) C4'-P energy: -70.657 bonds (distance) P-C4' energy: -82.610 flat angles C4'-P-C4' energy: -74.308 flat angles P-C4'-P energy: -54.088 tors. eta vs tors. theta energy: -99.562 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1176.929336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.929336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.162514 (E_RNA) where: Base-Base interactions energy: -838.666 where: short stacking energy: -337.351 Base-Backbone interact. energy: 4.857 local terms energy: -344.353134 where: bonds (distance) C4'-P energy: -55.392 bonds (distance) P-C4' energy: -69.866 flat angles C4'-P-C4' energy: -69.021 flat angles P-C4'-P energy: -49.741 tors. eta vs tors. theta energy: -100.334 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1118.605152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.605152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.979807 (E_RNA) where: Base-Base interactions energy: -788.962 where: short stacking energy: -308.445 Base-Backbone interact. energy: -0.714 local terms energy: -329.303726 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -73.283 flat angles C4'-P-C4' energy: -74.232 flat angles P-C4'-P energy: -49.502 tors. eta vs tors. theta energy: -84.356 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1058.921251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.921251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.394704 (E_RNA) where: Base-Base interactions energy: -751.177 where: short stacking energy: -307.089 Base-Backbone interact. energy: -1.579 local terms energy: -311.639415 where: bonds (distance) C4'-P energy: -58.379 bonds (distance) P-C4' energy: -58.981 flat angles C4'-P-C4' energy: -74.966 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -77.261 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1007.701169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.701169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.377845 (E_RNA) where: Base-Base interactions energy: -699.108 where: short stacking energy: -289.013 Base-Backbone interact. energy: -0.895 local terms energy: -310.374598 where: bonds (distance) C4'-P energy: -64.167 bonds (distance) P-C4' energy: -62.043 flat angles C4'-P-C4' energy: -69.815 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -75.000 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. 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: -946.460124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.460124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.841865 (E_RNA) where: Base-Base interactions energy: -655.232 where: short stacking energy: -280.907 Base-Backbone interact. energy: -0.418 local terms energy: -294.191731 where: bonds (distance) C4'-P energy: -52.253 bonds (distance) P-C4' energy: -61.560 flat angles C4'-P-C4' energy: -77.300 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -66.829 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1411.798323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.798323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.064930 (E_RNA) where: Base-Base interactions energy: -984.820 where: short stacking energy: -422.273 Base-Backbone interact. energy: -0.795 local terms energy: -426.450208 where: bonds (distance) C4'-P energy: -72.528 bonds (distance) P-C4' energy: -81.517 flat angles C4'-P-C4' energy: -85.681 flat angles P-C4'-P energy: -67.945 tors. eta vs tors. theta energy: -118.779 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1391.275910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.275910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.552516 (E_RNA) where: Base-Base interactions energy: -968.570 where: short stacking energy: -417.292 Base-Backbone interact. energy: -0.567 local terms energy: -425.415568 where: bonds (distance) C4'-P energy: -69.823 bonds (distance) P-C4' energy: -86.608 flat angles C4'-P-C4' energy: -83.208 flat angles P-C4'-P energy: -66.179 tors. eta vs tors. theta energy: -119.597 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1350.177435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.177435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.720238 (E_RNA) where: Base-Base interactions energy: -965.998 where: short stacking energy: -406.536 Base-Backbone interact. energy: 1.773 local terms energy: -387.495572 where: bonds (distance) C4'-P energy: -64.824 bonds (distance) P-C4' energy: -72.646 flat angles C4'-P-C4' energy: -82.987 flat angles P-C4'-P energy: -51.392 tors. eta vs tors. theta energy: -115.647 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1307.508165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.508165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.069629 (E_RNA) where: Base-Base interactions energy: -930.571 where: short stacking energy: -395.435 Base-Backbone interact. energy: -2.301 local terms energy: -375.197346 where: bonds (distance) C4'-P energy: -59.258 bonds (distance) P-C4' energy: -61.006 flat angles C4'-P-C4' energy: -92.823 flat angles P-C4'-P energy: -53.810 tors. eta vs tors. theta energy: -108.300 Dist. restrs. and SS energy: 0.561 (S_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: 21 Temperature: 1.100000 Total energy: -1255.598810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.598810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.743611 (E_RNA) where: Base-Base interactions energy: -892.843 where: short stacking energy: -368.716 Base-Backbone interact. energy: -1.818 local terms energy: -362.082802 where: bonds (distance) C4'-P energy: -69.306 bonds (distance) P-C4' energy: -68.694 flat angles C4'-P-C4' energy: -80.371 flat angles P-C4'-P energy: -44.201 tors. eta vs tors. theta energy: -99.511 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1170.815035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.815035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.235472 (E_RNA) where: Base-Base interactions energy: -851.027 where: short stacking energy: -344.066 Base-Backbone interact. energy: -0.867 local terms energy: -319.341489 where: bonds (distance) C4'-P energy: -59.709 bonds (distance) P-C4' energy: -62.059 flat angles C4'-P-C4' energy: -68.239 flat angles P-C4'-P energy: -40.409 tors. eta vs tors. theta energy: -88.925 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1156.360580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.360580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.960530 (E_RNA) where: Base-Base interactions energy: -837.048 where: short stacking energy: -343.231 Base-Backbone interact. energy: -0.943 local terms energy: -318.969273 where: bonds (distance) C4'-P energy: -64.927 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -64.286 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -100.830 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1115.667457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.667457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.087786 (E_RNA) where: Base-Base interactions energy: -774.440 where: short stacking energy: -313.928 Base-Backbone interact. energy: -1.620 local terms energy: -342.028054 where: bonds (distance) C4'-P energy: -75.145 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -79.777 flat angles P-C4'-P energy: -55.356 tors. eta vs tors. theta energy: -81.856 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -983.097671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.097671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.826172 (E_RNA) where: Base-Base interactions energy: -687.971 where: short stacking energy: -283.288 Base-Backbone interact. energy: 6.214 local terms energy: -305.068453 where: bonds (distance) C4'-P energy: -60.476 bonds (distance) P-C4' energy: -71.818 flat angles C4'-P-C4' energy: -59.768 flat angles P-C4'-P energy: -42.821 tors. eta vs tors. theta energy: -70.185 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. 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: -953.513134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.513134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.431159 (E_RNA) where: Base-Base interactions energy: -674.711 where: short stacking energy: -277.879 Base-Backbone interact. energy: -0.857 local terms energy: -280.863429 where: bonds (distance) C4'-P energy: -58.828 bonds (distance) P-C4' energy: -59.667 flat angles C4'-P-C4' energy: -59.512 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -65.985 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1426.490865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.490865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.122275 (E_RNA) where: Base-Base interactions energy: -995.446 where: short stacking energy: -438.902 Base-Backbone interact. energy: -1.790 local terms energy: -429.886417 where: bonds (distance) C4'-P energy: -80.413 bonds (distance) P-C4' energy: -76.134 flat angles C4'-P-C4' energy: -87.732 flat angles P-C4'-P energy: -63.224 tors. eta vs tors. theta energy: -122.383 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1383.890839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.890839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.570997 (E_RNA) where: Base-Base interactions energy: -987.564 where: short stacking energy: -420.166 Base-Backbone interact. energy: -1.081 local terms energy: -397.926216 where: bonds (distance) C4'-P energy: -72.019 bonds (distance) P-C4' energy: -63.547 flat angles C4'-P-C4' energy: -83.681 flat angles P-C4'-P energy: -55.640 tors. eta vs tors. theta energy: -123.040 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1357.869603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.869603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.206423 (E_RNA) where: Base-Base interactions energy: -954.870 where: short stacking energy: -398.458 Base-Backbone interact. energy: -2.114 local terms energy: -401.222337 where: bonds (distance) C4'-P energy: -54.526 bonds (distance) P-C4' energy: -81.659 flat angles C4'-P-C4' energy: -88.477 flat angles P-C4'-P energy: -58.150 tors. eta vs tors. theta energy: -118.410 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1284.875501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.875501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.345952 (E_RNA) where: Base-Base interactions energy: -903.995 where: short stacking energy: -382.560 Base-Backbone interact. energy: -0.331 local terms energy: -381.020020 where: bonds (distance) C4'-P energy: -72.921 bonds (distance) P-C4' energy: -66.673 flat angles C4'-P-C4' energy: -85.296 flat angles P-C4'-P energy: -51.733 tors. eta vs tors. theta energy: -104.396 Dist. restrs. and SS energy: 0.470 (S_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: 22 Temperature: 1.100000 Total energy: -1310.106300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.106300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.863617 (E_RNA) where: Base-Base interactions energy: -923.531 where: short stacking energy: -393.266 Base-Backbone interact. energy: 1.312 local terms energy: -388.643982 where: bonds (distance) C4'-P energy: -64.125 bonds (distance) P-C4' energy: -85.610 flat angles C4'-P-C4' energy: -84.835 flat angles P-C4'-P energy: -53.424 tors. eta vs tors. theta energy: -100.650 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1161.883761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.883761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.619178 (E_RNA) where: Base-Base interactions energy: -817.253 where: short stacking energy: -338.932 Base-Backbone interact. energy: -0.893 local terms energy: -344.472971 where: bonds (distance) C4'-P energy: -59.864 bonds (distance) P-C4' energy: -65.595 flat angles C4'-P-C4' energy: -73.083 flat angles P-C4'-P energy: -57.421 tors. eta vs tors. theta energy: -88.510 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1152.230620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.230620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.817925 (E_RNA) where: Base-Base interactions energy: -789.069 where: short stacking energy: -345.768 Base-Backbone interact. energy: 0.011 local terms energy: -363.760398 where: bonds (distance) C4'-P energy: -56.925 bonds (distance) P-C4' energy: -75.280 flat angles C4'-P-C4' energy: -73.747 flat angles P-C4'-P energy: -51.980 tors. eta vs tors. theta energy: -105.828 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1091.943109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.943109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.353685 (E_RNA) where: Base-Base interactions energy: -775.430 where: short stacking energy: -315.006 Base-Backbone interact. energy: 4.814 local terms energy: -323.737208 where: bonds (distance) C4'-P energy: -59.146 bonds (distance) P-C4' energy: -57.999 flat angles C4'-P-C4' energy: -72.764 flat angles P-C4'-P energy: -45.409 tors. eta vs tors. theta energy: -88.420 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. 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: -956.828076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.828076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.570184 (E_RNA) where: Base-Base interactions energy: -674.889 where: short stacking energy: -305.576 Base-Backbone interact. energy: 1.018 local terms energy: -285.698888 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -56.816 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -50.938 tors. eta vs tors. theta energy: -68.939 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -950.744937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.744937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.765891 (E_RNA) where: Base-Base interactions energy: -660.635 where: short stacking energy: -266.434 Base-Backbone interact. energy: -0.274 local terms energy: -291.856603 where: bonds (distance) C4'-P energy: -55.881 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -75.200 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -64.382 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1416.178544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.178544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.656048 (E_RNA) where: Base-Base interactions energy: -1001.804 where: short stacking energy: -436.344 Base-Backbone interact. energy: -0.744 local terms energy: -414.107960 where: bonds (distance) C4'-P energy: -71.716 bonds (distance) P-C4' energy: -78.494 flat angles C4'-P-C4' energy: -79.999 flat angles P-C4'-P energy: -63.664 tors. eta vs tors. theta energy: -120.234 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1357.729928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.729928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.467170 (E_RNA) where: Base-Base interactions energy: -959.711 where: short stacking energy: -390.564 Base-Backbone interact. energy: -1.470 local terms energy: -397.286259 where: bonds (distance) C4'-P energy: -75.323 bonds (distance) P-C4' energy: -79.317 flat angles C4'-P-C4' energy: -78.404 flat angles P-C4'-P energy: -57.095 tors. eta vs tors. theta energy: -107.147 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1358.636174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.636174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.562814 (E_RNA) where: Base-Base interactions energy: -970.602 where: short stacking energy: -425.356 Base-Backbone interact. energy: 1.026 local terms energy: -391.987152 where: bonds (distance) C4'-P energy: -60.430 bonds (distance) P-C4' energy: -72.088 flat angles C4'-P-C4' energy: -85.706 flat angles P-C4'-P energy: -51.535 tors. eta vs tors. theta energy: -122.228 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1298.323983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.323983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.874883 (E_RNA) where: Base-Base interactions energy: -907.608 where: short stacking energy: -388.921 Base-Backbone interact. energy: -2.749 local terms energy: -388.518500 where: bonds (distance) C4'-P energy: -64.709 bonds (distance) P-C4' energy: -69.347 flat angles C4'-P-C4' energy: -82.697 flat angles P-C4'-P energy: -58.686 tors. eta vs tors. theta energy: -113.079 Dist. restrs. and SS energy: 0.551 (S_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: 23 Temperature: 1.100000 Total energy: -1290.464592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.464592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.443598 (E_RNA) where: Base-Base interactions energy: -918.102 where: short stacking energy: -401.616 Base-Backbone interact. energy: -1.585 local terms energy: -371.756182 where: bonds (distance) C4'-P energy: -61.281 bonds (distance) P-C4' energy: -61.929 flat angles C4'-P-C4' energy: -77.343 flat angles P-C4'-P energy: -52.011 tors. eta vs tors. theta energy: -119.192 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1184.201038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.201038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.017461 (E_RNA) where: Base-Base interactions energy: -847.673 where: short stacking energy: -365.717 Base-Backbone interact. energy: -1.210 local terms energy: -336.134166 where: bonds (distance) C4'-P energy: -62.211 bonds (distance) P-C4' energy: -52.842 flat angles C4'-P-C4' energy: -77.598 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -99.381 Dist. restrs. and SS energy: 0.816 (S_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: 23 Temperature: 1.200000 Total energy: -1145.192419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.192419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.437625 (E_RNA) where: Base-Base interactions energy: -785.279 where: short stacking energy: -333.556 Base-Backbone interact. energy: 0.640 local terms energy: -361.798005 where: bonds (distance) C4'-P energy: -73.271 bonds (distance) P-C4' energy: -72.088 flat angles C4'-P-C4' energy: -74.154 flat angles P-C4'-P energy: -52.671 tors. eta vs tors. theta energy: -89.614 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1078.297956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.297956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.467704 (E_RNA) where: Base-Base interactions energy: -743.186 where: short stacking energy: -316.037 Base-Backbone interact. energy: 0.221 local terms energy: -337.503453 where: bonds (distance) C4'-P energy: -60.331 bonds (distance) P-C4' energy: -71.709 flat angles C4'-P-C4' energy: -83.181 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -79.390 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -957.679035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.679035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.446128 (E_RNA) where: Base-Base interactions energy: -668.993 where: short stacking energy: -257.484 Base-Backbone interact. energy: -0.065 local terms energy: -292.388539 where: bonds (distance) C4'-P energy: -54.330 bonds (distance) P-C4' energy: -67.756 flat angles C4'-P-C4' energy: -57.112 flat angles P-C4'-P energy: -48.799 tors. eta vs tors. theta energy: -64.391 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -974.567576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.567576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.957660 (E_RNA) where: Base-Base interactions energy: -687.550 where: short stacking energy: -261.573 Base-Backbone interact. energy: -0.986 local terms energy: -289.421783 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -57.783 flat angles C4'-P-C4' energy: -66.873 flat angles P-C4'-P energy: -46.619 tors. eta vs tors. theta energy: -68.310 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1418.631769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.631769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.315674 (E_RNA) where: Base-Base interactions energy: -975.962 where: short stacking energy: -431.432 Base-Backbone interact. energy: 0.223 local terms energy: -443.576859 where: bonds (distance) C4'-P energy: -78.825 bonds (distance) P-C4' energy: -75.154 flat angles C4'-P-C4' energy: -97.982 flat angles P-C4'-P energy: -66.285 tors. eta vs tors. theta energy: -125.332 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1390.355707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.355707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.870165 (E_RNA) where: Base-Base interactions energy: -992.213 where: short stacking energy: -408.148 Base-Backbone interact. energy: -1.265 local terms energy: -397.391563 where: bonds (distance) C4'-P energy: -69.241 bonds (distance) P-C4' energy: -68.616 flat angles C4'-P-C4' energy: -86.626 flat angles P-C4'-P energy: -61.608 tors. eta vs tors. theta energy: -111.299 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1357.855356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.855356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.639629 (E_RNA) where: Base-Base interactions energy: -934.643 where: short stacking energy: -397.816 Base-Backbone interact. energy: -0.638 local terms energy: -425.358619 where: bonds (distance) C4'-P energy: -77.239 bonds (distance) P-C4' energy: -81.346 flat angles C4'-P-C4' energy: -86.689 flat angles P-C4'-P energy: -57.027 tors. eta vs tors. theta energy: -123.057 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1271.399858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.399858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.137620 (E_RNA) where: Base-Base interactions energy: -877.291 where: short stacking energy: -357.058 Base-Backbone interact. energy: -2.623 local terms energy: -392.223545 where: bonds (distance) C4'-P energy: -70.340 bonds (distance) P-C4' energy: -69.318 flat angles C4'-P-C4' energy: -88.687 flat angles P-C4'-P energy: -61.996 tors. eta vs tors. theta energy: -101.882 Dist. restrs. and SS energy: 0.738 (S_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: 24 Temperature: 1.100000 Total energy: -1285.264602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.264602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.936089 (E_RNA) where: Base-Base interactions energy: -888.914 where: short stacking energy: -363.849 Base-Backbone interact. energy: -1.820 local terms energy: -395.202096 where: bonds (distance) C4'-P energy: -69.112 bonds (distance) P-C4' energy: -80.939 flat angles C4'-P-C4' energy: -81.244 flat angles P-C4'-P energy: -58.512 tors. eta vs tors. theta energy: -105.395 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1304.996380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.996380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.805296 (E_RNA) where: Base-Base interactions energy: -899.722 where: short stacking energy: -401.994 Base-Backbone interact. energy: 0.960 local terms energy: -407.043834 where: bonds (distance) C4'-P energy: -71.642 bonds (distance) P-C4' energy: -74.774 flat angles C4'-P-C4' energy: -78.088 flat angles P-C4'-P energy: -62.120 tors. eta vs tors. theta energy: -120.420 Dist. restrs. and SS energy: 0.809 (S_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: 24 Temperature: 1.200000 Total energy: -1170.348355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.348355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.805965 (E_RNA) where: Base-Base interactions energy: -833.234 where: short stacking energy: -358.607 Base-Backbone interact. energy: -0.969 local terms energy: -336.602029 where: bonds (distance) C4'-P energy: -53.710 bonds (distance) P-C4' energy: -62.515 flat angles C4'-P-C4' energy: -80.544 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -95.510 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1078.033030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.033030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.455500 (E_RNA) where: Base-Base interactions energy: -754.845 where: short stacking energy: -334.182 Base-Backbone interact. energy: -3.444 local terms energy: -323.166305 where: bonds (distance) C4'-P energy: -55.311 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -73.574 flat angles P-C4'-P energy: -48.987 tors. eta vs tors. theta energy: -89.299 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -994.593638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.593638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.880596 (E_RNA) where: Base-Base interactions energy: -676.720 where: short stacking energy: -285.315 Base-Backbone interact. energy: -0.073 local terms energy: -319.087046 where: bonds (distance) C4'-P energy: -63.478 bonds (distance) P-C4' energy: -62.716 flat angles C4'-P-C4' energy: -81.319 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -67.658 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -951.611709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.611709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.406069 (E_RNA) where: Base-Base interactions energy: -653.855 where: short stacking energy: -258.585 Base-Backbone interact. energy: 1.487 local terms energy: -306.038934 where: bonds (distance) C4'-P energy: -65.201 bonds (distance) P-C4' energy: -65.524 flat angles C4'-P-C4' energy: -67.007 flat angles P-C4'-P energy: -45.682 tors. eta vs tors. theta energy: -62.624 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1417.880581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.880581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.032505 (E_RNA) where: Base-Base interactions energy: -1017.664 where: short stacking energy: -431.262 Base-Backbone interact. energy: -3.475 local terms energy: -396.894139 where: bonds (distance) C4'-P energy: -59.918 bonds (distance) P-C4' energy: -76.601 flat angles C4'-P-C4' energy: -79.686 flat angles P-C4'-P energy: -62.901 tors. eta vs tors. theta energy: -117.789 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1388.675148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.675148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.978559 (E_RNA) where: Base-Base interactions energy: -1001.750 where: short stacking energy: -407.149 Base-Backbone interact. energy: -1.544 local terms energy: -385.684243 where: bonds (distance) C4'-P energy: -74.541 bonds (distance) P-C4' energy: -68.987 flat angles C4'-P-C4' energy: -88.550 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -112.839 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1366.738497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.738497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.473298 (E_RNA) where: Base-Base interactions energy: -964.683 where: short stacking energy: -410.861 Base-Backbone interact. energy: 0.080 local terms energy: -405.870649 where: bonds (distance) C4'-P energy: -66.511 bonds (distance) P-C4' energy: -81.711 flat angles C4'-P-C4' energy: -89.321 flat angles P-C4'-P energy: -48.331 tors. eta vs tors. theta energy: -119.996 Dist. restrs. and SS energy: 3.735 (S_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: 25 Temperature: 1.050000 Total energy: -1267.962078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.962078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.355619 (E_RNA) where: Base-Base interactions energy: -893.729 where: short stacking energy: -381.111 Base-Backbone interact. energy: -1.570 local terms energy: -374.056484 where: bonds (distance) C4'-P energy: -63.002 bonds (distance) P-C4' energy: -62.088 flat angles C4'-P-C4' energy: -84.032 flat angles P-C4'-P energy: -54.008 tors. eta vs tors. theta energy: -110.926 Dist. restrs. and SS energy: 1.394 (S_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: 25 Temperature: 1.100000 Total energy: -1279.587366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.587366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.169803 (E_RNA) where: Base-Base interactions energy: -907.851 where: short stacking energy: -380.515 Base-Backbone interact. energy: -2.134 local terms energy: -370.185682 where: bonds (distance) C4'-P energy: -65.675 bonds (distance) P-C4' energy: -62.392 flat angles C4'-P-C4' energy: -84.827 flat angles P-C4'-P energy: -52.658 tors. eta vs tors. theta energy: -104.633 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1276.110208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.110208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.478016 (E_RNA) where: Base-Base interactions energy: -898.364 where: short stacking energy: -391.409 Base-Backbone interact. energy: 2.644 local terms energy: -380.758085 where: bonds (distance) C4'-P energy: -65.158 bonds (distance) P-C4' energy: -67.601 flat angles C4'-P-C4' energy: -75.032 flat angles P-C4'-P energy: -51.833 tors. eta vs tors. theta energy: -121.135 Dist. restrs. and SS energy: 0.368 (S_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: 25 Temperature: 1.200000 Total energy: -1144.747329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.747329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.814728 (E_RNA) where: Base-Base interactions energy: -809.256 where: short stacking energy: -342.472 Base-Backbone interact. energy: -0.345 local terms energy: -336.213696 where: bonds (distance) C4'-P energy: -55.601 bonds (distance) P-C4' energy: -62.821 flat angles C4'-P-C4' energy: -81.470 flat angles P-C4'-P energy: -42.537 tors. eta vs tors. theta energy: -93.785 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1025.638825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.638825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.362899 (E_RNA) where: Base-Base interactions energy: -709.644 where: short stacking energy: -300.951 Base-Backbone interact. energy: -0.000 local terms energy: -317.718783 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -69.392 flat angles C4'-P-C4' energy: -71.161 flat angles P-C4'-P energy: -52.528 tors. eta vs tors. theta energy: -75.959 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1073.856557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.856557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.129060 (E_RNA) where: Base-Base interactions energy: -757.177 where: short stacking energy: -320.624 Base-Backbone interact. energy: 0.098 local terms energy: -321.050265 where: bonds (distance) C4'-P energy: -54.819 bonds (distance) P-C4' energy: -70.455 flat angles C4'-P-C4' energy: -67.802 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -90.414 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -988.674958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.674958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.244307 (E_RNA) where: Base-Base interactions energy: -691.189 where: short stacking energy: -286.484 Base-Backbone interact. energy: 1.441 local terms energy: -300.495539 where: bonds (distance) C4'-P energy: -56.469 bonds (distance) P-C4' energy: -64.156 flat angles C4'-P-C4' energy: -62.913 flat angles P-C4'-P energy: -40.103 tors. eta vs tors. theta energy: -76.855 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1409.828078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.828078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.061805 (E_RNA) where: Base-Base interactions energy: -990.659 where: short stacking energy: -404.401 Base-Backbone interact. energy: 1.035 local terms energy: -420.437019 where: bonds (distance) C4'-P energy: -87.489 bonds (distance) P-C4' energy: -75.164 flat angles C4'-P-C4' energy: -88.783 flat angles P-C4'-P energy: -60.631 tors. eta vs tors. theta energy: -108.370 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1406.367622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.367622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.513383 (E_RNA) where: Base-Base interactions energy: -1005.094 where: short stacking energy: -423.699 Base-Backbone interact. energy: -0.764 local terms energy: -400.655211 where: bonds (distance) C4'-P energy: -64.970 bonds (distance) P-C4' energy: -77.628 flat angles C4'-P-C4' energy: -83.026 flat angles P-C4'-P energy: -60.767 tors. eta vs tors. theta energy: -114.265 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1371.351900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.351900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.186180 (E_RNA) where: Base-Base interactions energy: -981.432 where: short stacking energy: -422.988 Base-Backbone interact. energy: 0.085 local terms energy: -392.839116 where: bonds (distance) C4'-P energy: -75.170 bonds (distance) P-C4' energy: -74.364 flat angles C4'-P-C4' energy: -78.314 flat angles P-C4'-P energy: -45.954 tors. eta vs tors. theta energy: -119.037 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1299.332632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.332632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.885805 (E_RNA) where: Base-Base interactions energy: -921.226 where: short stacking energy: -371.323 Base-Backbone interact. energy: -1.118 local terms energy: -377.542006 where: bonds (distance) C4'-P energy: -68.390 bonds (distance) P-C4' energy: -73.586 flat angles C4'-P-C4' energy: -81.140 flat angles P-C4'-P energy: -58.780 tors. eta vs tors. theta energy: -95.647 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1326.309677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.309677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.097294 (E_RNA) where: Base-Base interactions energy: -947.481 where: short stacking energy: -407.969 Base-Backbone interact. energy: -1.980 local terms energy: -377.636460 where: bonds (distance) C4'-P energy: -68.585 bonds (distance) P-C4' energy: -65.387 flat angles C4'-P-C4' energy: -73.887 flat angles P-C4'-P energy: -49.929 tors. eta vs tors. theta energy: -119.848 Dist. restrs. and SS energy: 0.788 (S_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: 26 Temperature: 1.150000 Total energy: -1285.156293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.156293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.974091 (E_RNA) where: Base-Base interactions energy: -908.332 where: short stacking energy: -385.421 Base-Backbone interact. energy: -3.172 local terms energy: -374.469497 where: bonds (distance) C4'-P energy: -64.724 bonds (distance) P-C4' energy: -63.449 flat angles C4'-P-C4' energy: -87.192 flat angles P-C4'-P energy: -45.732 tors. eta vs tors. theta energy: -113.372 Dist. restrs. and SS energy: 0.818 (S_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: 26 Temperature: 1.200000 Total energy: -1156.408226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.408226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.157692 (E_RNA) where: Base-Base interactions energy: -812.000 where: short stacking energy: -347.533 Base-Backbone interact. energy: -1.225 local terms energy: -343.932984 where: bonds (distance) C4'-P energy: -59.893 bonds (distance) P-C4' energy: -62.073 flat angles C4'-P-C4' energy: -82.496 flat angles P-C4'-P energy: -42.226 tors. eta vs tors. theta energy: -97.245 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1038.892968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.892968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.303010 (E_RNA) where: Base-Base interactions energy: -727.711 where: short stacking energy: -293.471 Base-Backbone interact. energy: 3.026 local terms energy: -315.618113 where: bonds (distance) C4'-P energy: -67.708 bonds (distance) P-C4' energy: -60.616 flat angles C4'-P-C4' energy: -76.125 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -77.543 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1097.714170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.714170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.957632 (E_RNA) where: Base-Base interactions energy: -764.967 where: short stacking energy: -321.880 Base-Backbone interact. energy: -0.101 local terms energy: -335.890243 where: bonds (distance) C4'-P energy: -60.517 bonds (distance) P-C4' energy: -70.900 flat angles C4'-P-C4' energy: -70.177 flat angles P-C4'-P energy: -44.350 tors. eta vs tors. theta energy: -89.946 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1031.989302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.989302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.947815 (E_RNA) where: Base-Base interactions energy: -716.765 where: short stacking energy: -286.634 Base-Backbone interact. energy: -1.607 local terms energy: -315.575112 where: bonds (distance) C4'-P energy: -57.755 bonds (distance) P-C4' energy: -77.819 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -79.859 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1418.133809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.133809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.701107 (E_RNA) where: Base-Base interactions energy: -1006.379 where: short stacking energy: -405.942 Base-Backbone interact. energy: -1.209 local terms energy: -411.113212 where: bonds (distance) C4'-P energy: -78.379 bonds (distance) P-C4' energy: -71.304 flat angles C4'-P-C4' energy: -90.290 flat angles P-C4'-P energy: -61.749 tors. eta vs tors. theta energy: -109.391 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1383.649440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.649440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.267604 (E_RNA) where: Base-Base interactions energy: -963.451 where: short stacking energy: -423.305 Base-Backbone interact. energy: 0.048 local terms energy: -422.864639 where: bonds (distance) C4'-P energy: -77.368 bonds (distance) P-C4' energy: -73.638 flat angles C4'-P-C4' energy: -87.523 flat angles P-C4'-P energy: -64.966 tors. eta vs tors. theta energy: -119.370 Dist. restrs. and SS energy: 2.618 (S_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: 27 Temperature: 1.000000 Total energy: -1362.533126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.533126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.765301 (E_RNA) where: Base-Base interactions energy: -963.757 where: short stacking energy: -402.197 Base-Backbone interact. energy: -1.377 local terms energy: -397.631025 where: bonds (distance) C4'-P energy: -65.300 bonds (distance) P-C4' energy: -75.008 flat angles C4'-P-C4' energy: -84.664 flat angles P-C4'-P energy: -54.980 tors. eta vs tors. theta energy: -117.679 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1339.267887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.267887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.612240 (E_RNA) where: Base-Base interactions energy: -931.664 where: short stacking energy: -392.406 Base-Backbone interact. energy: -1.457 local terms energy: -406.491025 where: bonds (distance) C4'-P energy: -70.247 bonds (distance) P-C4' energy: -71.189 flat angles C4'-P-C4' energy: -93.041 flat angles P-C4'-P energy: -54.700 tors. eta vs tors. theta energy: -117.314 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1318.267436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.267436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.111280 (E_RNA) where: Base-Base interactions energy: -945.857 where: short stacking energy: -406.399 Base-Backbone interact. energy: 0.372 local terms energy: -373.625770 where: bonds (distance) C4'-P energy: -75.196 bonds (distance) P-C4' energy: -55.154 flat angles C4'-P-C4' energy: -75.454 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -112.389 Dist. restrs. and SS energy: 0.844 (S_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: 27 Temperature: 1.150000 Total energy: -1274.399827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.399827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.985609 (E_RNA) where: Base-Base interactions energy: -912.965 where: short stacking energy: -391.620 Base-Backbone interact. energy: -1.646 local terms energy: -360.375048 where: bonds (distance) C4'-P energy: -75.516 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -79.602 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -111.010 Dist. restrs. and SS energy: 0.586 (S_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: -1190.066502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.066502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.000570 (E_RNA) where: Base-Base interactions energy: -847.254 where: short stacking energy: -362.142 Base-Backbone interact. energy: 1.762 local terms energy: -345.508558 where: bonds (distance) C4'-P energy: -58.147 bonds (distance) P-C4' energy: -66.305 flat angles C4'-P-C4' energy: -82.052 flat angles P-C4'-P energy: -51.696 tors. eta vs tors. theta energy: -87.308 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1063.345695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.345695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.634933 (E_RNA) where: Base-Base interactions energy: -761.448 where: short stacking energy: -332.355 Base-Backbone interact. energy: 0.181 local terms energy: -307.368213 where: bonds (distance) C4'-P energy: -72.364 bonds (distance) P-C4' energy: -64.956 flat angles C4'-P-C4' energy: -51.100 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -83.924 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1009.695807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.695807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.531146 (E_RNA) where: Base-Base interactions energy: -697.622 where: short stacking energy: -305.076 Base-Backbone interact. energy: -0.306 local terms energy: -313.603123 where: bonds (distance) C4'-P energy: -59.929 bonds (distance) P-C4' energy: -69.254 flat angles C4'-P-C4' energy: -67.907 flat angles P-C4'-P energy: -47.075 tors. eta vs tors. theta energy: -69.439 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -977.011483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.011483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.962937 (E_RNA) where: Base-Base interactions energy: -699.840 where: short stacking energy: -279.630 Base-Backbone interact. energy: -1.374 local terms energy: -276.748524 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -64.890 flat angles C4'-P-C4' energy: -63.165 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -68.511 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1400.169410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.169410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.916162 (E_RNA) where: Base-Base interactions energy: -999.305 where: short stacking energy: -433.855 Base-Backbone interact. energy: 0.975 local terms energy: -405.586155 where: bonds (distance) C4'-P energy: -65.660 bonds (distance) P-C4' energy: -67.003 flat angles C4'-P-C4' energy: -84.557 flat angles P-C4'-P energy: -65.008 tors. eta vs tors. theta energy: -123.359 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1395.319622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.319622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.687705 (E_RNA) where: Base-Base interactions energy: -985.684 where: short stacking energy: -425.967 Base-Backbone interact. energy: -1.936 local terms energy: -408.067002 where: bonds (distance) C4'-P energy: -68.483 bonds (distance) P-C4' energy: -82.744 flat angles C4'-P-C4' energy: -79.340 flat angles P-C4'-P energy: -56.474 tors. eta vs tors. theta energy: -121.026 Dist. restrs. and SS energy: 0.368 (S_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: -1355.013338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.013338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.375032 (E_RNA) where: Base-Base interactions energy: -944.543 where: short stacking energy: -418.399 Base-Backbone interact. energy: -1.444 local terms energy: -409.388529 where: bonds (distance) C4'-P energy: -66.693 bonds (distance) P-C4' energy: -78.218 flat angles C4'-P-C4' energy: -90.844 flat angles P-C4'-P energy: -58.427 tors. eta vs tors. theta energy: -115.206 Dist. restrs. and SS energy: 0.362 (S_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: 28 Temperature: 1.050000 Total energy: -1350.723673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.723673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.620411 (E_RNA) where: Base-Base interactions energy: -956.353 where: short stacking energy: -379.745 Base-Backbone interact. energy: -2.482 local terms energy: -392.786019 where: bonds (distance) C4'-P energy: -70.942 bonds (distance) P-C4' energy: -71.466 flat angles C4'-P-C4' energy: -81.097 flat angles P-C4'-P energy: -58.108 tors. eta vs tors. theta energy: -111.173 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1327.733501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.733501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.246990 (E_RNA) where: Base-Base interactions energy: -945.629 where: short stacking energy: -389.465 Base-Backbone interact. energy: -1.789 local terms energy: -380.828816 where: bonds (distance) C4'-P energy: -70.559 bonds (distance) P-C4' energy: -65.501 flat angles C4'-P-C4' energy: -74.483 flat angles P-C4'-P energy: -56.760 tors. eta vs tors. theta energy: -113.526 Dist. restrs. and SS energy: 0.513 (S_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: 28 Temperature: 1.150000 Total energy: -1256.187398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.187398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.746331 (E_RNA) where: Base-Base interactions energy: -868.777 where: short stacking energy: -358.360 Base-Backbone interact. energy: -1.398 local terms energy: -386.571216 where: bonds (distance) C4'-P energy: -75.667 bonds (distance) P-C4' energy: -74.851 flat angles C4'-P-C4' energy: -77.256 flat angles P-C4'-P energy: -48.677 tors. eta vs tors. theta energy: -110.120 Dist. restrs. and SS energy: 0.559 (S_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: -1191.253870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.253870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.598413 (E_RNA) where: Base-Base interactions energy: -841.870 where: short stacking energy: -358.764 Base-Backbone interact. energy: 1.894 local terms energy: -352.621921 where: bonds (distance) C4'-P energy: -55.100 bonds (distance) P-C4' energy: -71.408 flat angles C4'-P-C4' energy: -74.047 flat angles P-C4'-P energy: -55.067 tors. eta vs tors. theta energy: -97.000 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1110.279038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.279038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.040153 (E_RNA) where: Base-Base interactions energy: -781.877 where: short stacking energy: -316.922 Base-Backbone interact. energy: -1.989 local terms energy: -333.174554 where: bonds (distance) C4'-P energy: -65.490 bonds (distance) P-C4' energy: -59.650 flat angles C4'-P-C4' energy: -72.677 flat angles P-C4'-P energy: -54.362 tors. eta vs tors. theta energy: -80.996 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -998.711380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.711380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.179558 (E_RNA) where: Base-Base interactions energy: -701.933 where: short stacking energy: -290.870 Base-Backbone interact. energy: -2.906 local terms energy: -295.340647 where: bonds (distance) C4'-P energy: -54.578 bonds (distance) P-C4' energy: -62.337 flat angles C4'-P-C4' energy: -57.306 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -81.014 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -918.172842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.172842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.937745 (E_RNA) where: Base-Base interactions energy: -637.666 where: short stacking energy: -272.606 Base-Backbone interact. energy: 2.190 local terms energy: -285.461581 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -66.694 flat angles C4'-P-C4' energy: -69.553 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -60.955 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1425.479423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.479423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.971446 (E_RNA) where: Base-Base interactions energy: -1000.221 where: short stacking energy: -439.609 Base-Backbone interact. energy: -1.740 local terms energy: -426.010279 where: bonds (distance) C4'-P energy: -81.134 bonds (distance) P-C4' energy: -72.957 flat angles C4'-P-C4' energy: -88.379 flat angles P-C4'-P energy: -57.982 tors. eta vs tors. theta energy: -125.559 Dist. restrs. and SS energy: 2.492 (S_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: -1395.500733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.500733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.793512 (E_RNA) where: Base-Base interactions energy: -976.983 where: short stacking energy: -435.643 Base-Backbone interact. energy: -1.696 local terms energy: -417.114636 where: bonds (distance) C4'-P energy: -74.940 bonds (distance) P-C4' energy: -76.462 flat angles C4'-P-C4' energy: -79.636 flat angles P-C4'-P energy: -57.559 tors. eta vs tors. theta energy: -128.517 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1378.060598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.060598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.578076 (E_RNA) where: Base-Base interactions energy: -976.223 where: short stacking energy: -414.683 Base-Backbone interact. energy: -1.002 local terms energy: -401.353044 where: bonds (distance) C4'-P energy: -63.826 bonds (distance) P-C4' energy: -69.899 flat angles C4'-P-C4' energy: -86.555 flat angles P-C4'-P energy: -62.327 tors. eta vs tors. theta energy: -118.746 Dist. restrs. and SS energy: 0.517 (S_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: 29 Temperature: 1.050000 Total energy: -1373.477392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.477392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.723364 (E_RNA) where: Base-Base interactions energy: -963.388 where: short stacking energy: -408.940 Base-Backbone interact. energy: 0.389 local terms energy: -410.723916 where: bonds (distance) C4'-P energy: -76.150 bonds (distance) P-C4' energy: -79.020 flat angles C4'-P-C4' energy: -83.652 flat angles P-C4'-P energy: -55.389 tors. eta vs tors. theta energy: -116.513 Dist. restrs. and SS energy: 0.246 (S_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: 29 Temperature: 1.100000 Total energy: -1312.168798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.168798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.840438 (E_RNA) where: Base-Base interactions energy: -930.770 where: short stacking energy: -407.913 Base-Backbone interact. energy: 2.613 local terms energy: -384.683824 where: bonds (distance) C4'-P energy: -65.376 bonds (distance) P-C4' energy: -70.445 flat angles C4'-P-C4' energy: -79.689 flat angles P-C4'-P energy: -56.699 tors. eta vs tors. theta energy: -112.475 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. 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: -1218.171131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.171131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.764442 (E_RNA) where: Base-Base interactions energy: -853.238 where: short stacking energy: -348.728 Base-Backbone interact. energy: -0.902 local terms energy: -365.624649 where: bonds (distance) C4'-P energy: -73.675 bonds (distance) P-C4' energy: -66.292 flat angles C4'-P-C4' energy: -76.207 flat angles P-C4'-P energy: -43.361 tors. eta vs tors. theta energy: -106.090 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1232.116927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.116927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.891662 (E_RNA) where: Base-Base interactions energy: -859.143 where: short stacking energy: -367.176 Base-Backbone interact. energy: -0.158 local terms energy: -373.590900 where: bonds (distance) C4'-P energy: -61.300 bonds (distance) P-C4' energy: -60.650 flat angles C4'-P-C4' energy: -81.205 flat angles P-C4'-P energy: -62.281 tors. eta vs tors. theta energy: -108.154 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1152.628596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.628596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.506036 (E_RNA) where: Base-Base interactions energy: -814.850 where: short stacking energy: -361.932 Base-Backbone interact. energy: 0.168 local terms energy: -342.823900 where: bonds (distance) C4'-P energy: -64.594 bonds (distance) P-C4' energy: -72.226 flat angles C4'-P-C4' energy: -58.128 flat angles P-C4'-P energy: -47.714 tors. eta vs tors. theta energy: -100.162 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. 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: -976.999254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.999254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.269145 (E_RNA) where: Base-Base interactions energy: -691.058 where: short stacking energy: -274.074 Base-Backbone interact. energy: 0.552 local terms energy: -287.763125 where: bonds (distance) C4'-P energy: -62.851 bonds (distance) P-C4' energy: -57.865 flat angles C4'-P-C4' energy: -73.922 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -64.227 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -968.481132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.481132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.425173 (E_RNA) where: Base-Base interactions energy: -703.362 where: short stacking energy: -264.867 Base-Backbone interact. energy: 0.359 local terms energy: -267.422156 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -71.103 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -70.190 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1414.413502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.413502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.479585 (E_RNA) where: Base-Base interactions energy: -978.571 where: short stacking energy: -438.837 Base-Backbone interact. energy: -1.086 local terms energy: -437.822930 where: bonds (distance) C4'-P energy: -73.544 bonds (distance) P-C4' energy: -80.370 flat angles C4'-P-C4' energy: -97.996 flat angles P-C4'-P energy: -57.958 tors. eta vs tors. theta energy: -127.955 Dist. restrs. and SS energy: 3.066 (S_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: -1397.325028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.325028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.851840 (E_RNA) where: Base-Base interactions energy: -983.430 where: short stacking energy: -431.533 Base-Backbone interact. energy: -0.036 local terms energy: -414.385880 where: bonds (distance) C4'-P energy: -71.959 bonds (distance) P-C4' energy: -65.530 flat angles C4'-P-C4' energy: -89.954 flat angles P-C4'-P energy: -62.073 tors. eta vs tors. theta energy: -124.871 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1383.027020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.027020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.461602 (E_RNA) where: Base-Base interactions energy: -991.111 where: short stacking energy: -435.499 Base-Backbone interact. energy: -0.414 local terms energy: -391.936936 where: bonds (distance) C4'-P energy: -60.617 bonds (distance) P-C4' energy: -76.274 flat angles C4'-P-C4' energy: -80.551 flat angles P-C4'-P energy: -55.215 tors. eta vs tors. theta energy: -119.280 Dist. restrs. and SS energy: 0.435 (S_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: 30 Temperature: 1.050000 Total energy: -1339.436520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.436520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.359663 (E_RNA) where: Base-Base interactions energy: -946.419 where: short stacking energy: -391.378 Base-Backbone interact. energy: -1.939 local terms energy: -392.001862 where: bonds (distance) C4'-P energy: -74.981 bonds (distance) P-C4' energy: -68.374 flat angles C4'-P-C4' energy: -74.371 flat angles P-C4'-P energy: -55.320 tors. eta vs tors. theta energy: -118.956 Dist. restrs. and SS energy: 0.923 (S_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: 30 Temperature: 1.100000 Total energy: -1304.354645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.354645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.294595 (E_RNA) where: Base-Base interactions energy: -927.593 where: short stacking energy: -385.467 Base-Backbone interact. energy: -1.590 local terms energy: -377.112057 where: bonds (distance) C4'-P energy: -65.796 bonds (distance) P-C4' energy: -62.421 flat angles C4'-P-C4' energy: -76.657 flat angles P-C4'-P energy: -55.138 tors. eta vs tors. theta energy: -117.100 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1234.115996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.115996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.734513 (E_RNA) where: Base-Base interactions energy: -875.045 where: short stacking energy: -360.790 Base-Backbone interact. energy: 2.112 local terms energy: -361.801268 where: bonds (distance) C4'-P energy: -62.721 bonds (distance) P-C4' energy: -76.398 flat angles C4'-P-C4' energy: -70.497 flat angles P-C4'-P energy: -49.054 tors. eta vs tors. theta energy: -103.131 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1227.698456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.698456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.983888 (E_RNA) where: Base-Base interactions energy: -891.191 where: short stacking energy: -363.611 Base-Backbone interact. energy: 1.764 local terms energy: -339.556701 where: bonds (distance) C4'-P energy: -56.387 bonds (distance) P-C4' energy: -65.374 flat angles C4'-P-C4' energy: -72.715 flat angles P-C4'-P energy: -49.881 tors. eta vs tors. theta energy: -95.200 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1149.950844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.950844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.293351 (E_RNA) where: Base-Base interactions energy: -808.440 where: short stacking energy: -328.934 Base-Backbone interact. energy: -1.287 local terms energy: -343.566658 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -71.385 flat angles C4'-P-C4' energy: -75.755 flat angles P-C4'-P energy: -48.871 tors. eta vs tors. theta energy: -92.998 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -998.306812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.306812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.356764 (E_RNA) where: Base-Base interactions energy: -716.621 where: short stacking energy: -299.035 Base-Backbone interact. energy: 0.897 local terms energy: -284.633052 where: bonds (distance) C4'-P energy: -59.280 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -72.399 flat angles P-C4'-P energy: -41.599 tors. eta vs tors. theta energy: -61.453 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -932.661551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.661551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.892633 (E_RNA) where: Base-Base interactions energy: -617.096 where: short stacking energy: -248.504 Base-Backbone interact. energy: -1.041 local terms energy: -317.756011 where: bonds (distance) C4'-P energy: -70.736 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -76.775 flat angles P-C4'-P energy: -51.644 tors. eta vs tors. theta energy: -60.563 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1417.550011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.550011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.780955 (E_RNA) where: Base-Base interactions energy: -987.276 where: short stacking energy: -439.666 Base-Backbone interact. energy: -0.929 local terms energy: -431.575778 where: bonds (distance) C4'-P energy: -67.142 bonds (distance) P-C4' energy: -87.371 flat angles C4'-P-C4' energy: -91.229 flat angles P-C4'-P energy: -63.361 tors. eta vs tors. theta energy: -122.473 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1426.649115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.649115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.250636 (E_RNA) where: Base-Base interactions energy: -1002.677 where: short stacking energy: -435.702 Base-Backbone interact. energy: -2.386 local terms energy: -423.187403 where: bonds (distance) C4'-P energy: -67.295 bonds (distance) P-C4' energy: -78.286 flat angles C4'-P-C4' energy: -92.391 flat angles P-C4'-P energy: -57.837 tors. eta vs tors. theta energy: -127.379 Dist. restrs. and SS energy: 1.602 (S_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: 31 Temperature: 1.000000 Total energy: -1339.875516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.875516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.167183 (E_RNA) where: Base-Base interactions energy: -942.762 where: short stacking energy: -401.149 Base-Backbone interact. energy: -1.774 local terms energy: -395.631082 where: bonds (distance) C4'-P energy: -53.915 bonds (distance) P-C4' energy: -81.469 flat angles C4'-P-C4' energy: -82.944 flat angles P-C4'-P energy: -55.288 tors. eta vs tors. theta energy: -122.015 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1354.819742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.819742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.365846 (E_RNA) where: Base-Base interactions energy: -950.339 where: short stacking energy: -401.367 Base-Backbone interact. energy: -1.820 local terms energy: -403.206060 where: bonds (distance) C4'-P energy: -78.562 bonds (distance) P-C4' energy: -70.608 flat angles C4'-P-C4' energy: -85.837 flat angles P-C4'-P energy: -57.867 tors. eta vs tors. theta energy: -110.332 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1313.801495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.801495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.243778 (E_RNA) where: Base-Base interactions energy: -923.526 where: short stacking energy: -411.750 Base-Backbone interact. energy: -2.323 local terms energy: -388.394096 where: bonds (distance) C4'-P energy: -63.038 bonds (distance) P-C4' energy: -74.152 flat angles C4'-P-C4' energy: -83.735 flat angles P-C4'-P energy: -50.945 tors. eta vs tors. theta energy: -116.524 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1250.573276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.573276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.284867 (E_RNA) where: Base-Base interactions energy: -859.504 where: short stacking energy: -360.834 Base-Backbone interact. energy: -1.853 local terms energy: -389.928275 where: bonds (distance) C4'-P energy: -65.515 bonds (distance) P-C4' energy: -76.172 flat angles C4'-P-C4' energy: -82.716 flat angles P-C4'-P energy: -55.142 tors. eta vs tors. theta energy: -110.384 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1220.267180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.267180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.298033 (E_RNA) where: Base-Base interactions energy: -882.656 where: short stacking energy: -370.875 Base-Backbone interact. energy: -2.004 local terms energy: -336.638245 where: bonds (distance) C4'-P energy: -61.619 bonds (distance) P-C4' energy: -63.787 flat angles C4'-P-C4' energy: -73.618 flat angles P-C4'-P energy: -47.495 tors. eta vs tors. theta energy: -90.118 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1147.590554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.590554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.821353 (E_RNA) where: Base-Base interactions energy: -814.448 where: short stacking energy: -358.747 Base-Backbone interact. energy: 0.307 local terms energy: -337.680058 where: bonds (distance) C4'-P energy: -67.418 bonds (distance) P-C4' energy: -64.046 flat angles C4'-P-C4' energy: -68.746 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -100.735 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1049.814303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.814303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.691208 (E_RNA) where: Base-Base interactions energy: -748.424 where: short stacking energy: -300.789 Base-Backbone interact. energy: -0.020 local terms energy: -302.247298 where: bonds (distance) C4'-P energy: -66.615 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -74.769 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -64.853 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -933.644544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.644544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.519975 (E_RNA) where: Base-Base interactions energy: -676.524 where: short stacking energy: -262.036 Base-Backbone interact. energy: 1.830 local terms energy: -260.825744 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -61.086 flat angles C4'-P-C4' energy: -59.645 flat angles P-C4'-P energy: -41.014 tors. eta vs tors. theta energy: -55.680 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1414.397566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.397566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.547619 (E_RNA) where: Base-Base interactions energy: -997.424 where: short stacking energy: -441.176 Base-Backbone interact. energy: -0.884 local terms energy: -419.238803 where: bonds (distance) C4'-P energy: -83.322 bonds (distance) P-C4' energy: -72.854 flat angles C4'-P-C4' energy: -83.762 flat angles P-C4'-P energy: -53.819 tors. eta vs tors. theta energy: -125.482 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1408.206276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.206276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.722754 (E_RNA) where: Base-Base interactions energy: -998.023 where: short stacking energy: -408.778 Base-Backbone interact. energy: -0.407 local terms energy: -410.292330 where: bonds (distance) C4'-P energy: -73.230 bonds (distance) P-C4' energy: -79.835 flat angles C4'-P-C4' energy: -83.629 flat angles P-C4'-P energy: -49.344 tors. eta vs tors. theta energy: -124.255 Dist. restrs. and SS energy: 0.516 (S_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: 32 Temperature: 1.000000 Total energy: -1350.458759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.458759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.964258 (E_RNA) where: Base-Base interactions energy: -942.348 where: short stacking energy: -410.842 Base-Backbone interact. energy: -2.073 local terms energy: -406.543436 where: bonds (distance) C4'-P energy: -65.910 bonds (distance) P-C4' energy: -80.479 flat angles C4'-P-C4' energy: -85.306 flat angles P-C4'-P energy: -60.558 tors. eta vs tors. theta energy: -114.291 Dist. restrs. and SS energy: 0.505 (S_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: 32 Temperature: 1.050000 Total energy: -1318.613527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.613527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.281912 (E_RNA) where: Base-Base interactions energy: -943.091 where: short stacking energy: -412.684 Base-Backbone interact. energy: -3.790 local terms energy: -372.401491 where: bonds (distance) C4'-P energy: -61.028 bonds (distance) P-C4' energy: -64.474 flat angles C4'-P-C4' energy: -85.317 flat angles P-C4'-P energy: -48.584 tors. eta vs tors. theta energy: -113.000 Dist. restrs. and SS energy: 0.668 (S_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: 32 Temperature: 1.100000 Total energy: -1303.001281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.001281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.761512 (E_RNA) where: Base-Base interactions energy: -901.009 where: short stacking energy: -369.926 Base-Backbone interact. energy: -0.387 local terms energy: -402.364941 where: bonds (distance) C4'-P energy: -75.591 bonds (distance) P-C4' energy: -76.454 flat angles C4'-P-C4' energy: -80.777 flat angles P-C4'-P energy: -60.584 tors. eta vs tors. theta energy: -108.959 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1236.933343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.933343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.093637 (E_RNA) where: Base-Base interactions energy: -889.719 where: short stacking energy: -378.609 Base-Backbone interact. energy: -0.815 local terms energy: -347.559599 where: bonds (distance) C4'-P energy: -63.369 bonds (distance) P-C4' energy: -61.407 flat angles C4'-P-C4' energy: -78.773 flat angles P-C4'-P energy: -42.357 tors. eta vs tors. theta energy: -101.653 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1206.062065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.062065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.554791 (E_RNA) where: Base-Base interactions energy: -856.087 where: short stacking energy: -344.967 Base-Backbone interact. energy: 1.041 local terms energy: -351.508666 where: bonds (distance) C4'-P energy: -69.878 bonds (distance) P-C4' energy: -72.755 flat angles C4'-P-C4' energy: -67.071 flat angles P-C4'-P energy: -50.115 tors. eta vs tors. theta energy: -91.690 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1137.610185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.610185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.049991 (E_RNA) where: Base-Base interactions energy: -795.328 where: short stacking energy: -360.442 Base-Backbone interact. energy: -0.655 local terms energy: -345.066285 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -64.405 flat angles C4'-P-C4' energy: -77.135 flat angles P-C4'-P energy: -46.779 tors. eta vs tors. theta energy: -110.559 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -978.327440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.327440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.813677 (E_RNA) where: Base-Base interactions energy: -673.274 where: short stacking energy: -263.809 Base-Backbone interact. energy: -1.511 local terms energy: -307.029143 where: bonds (distance) C4'-P energy: -61.436 bonds (distance) P-C4' energy: -72.480 flat angles C4'-P-C4' energy: -64.334 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -68.611 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1016.499470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.499470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.456788 (E_RNA) where: Base-Base interactions energy: -727.458 where: short stacking energy: -300.340 Base-Backbone interact. energy: -0.032 local terms energy: -290.967589 where: bonds (distance) C4'-P energy: -61.776 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -75.966 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -71.806 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1404.884891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.884891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.119914 (E_RNA) where: Base-Base interactions energy: -979.561 where: short stacking energy: -437.674 Base-Backbone interact. energy: -0.136 local terms energy: -427.422765 where: bonds (distance) C4'-P energy: -80.135 bonds (distance) P-C4' energy: -77.195 flat angles C4'-P-C4' energy: -89.369 flat angles P-C4'-P energy: -60.044 tors. eta vs tors. theta energy: -120.680 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1409.719574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.719574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.303165 (E_RNA) where: Base-Base interactions energy: -1000.832 where: short stacking energy: -421.815 Base-Backbone interact. energy: 0.406 local terms energy: -409.877169 where: bonds (distance) C4'-P energy: -74.426 bonds (distance) P-C4' energy: -70.469 flat angles C4'-P-C4' energy: -87.118 flat angles P-C4'-P energy: -55.056 tors. eta vs tors. theta energy: -122.808 Dist. restrs. and SS energy: 0.584 (S_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: 33 Temperature: 1.000000 Total energy: -1365.410091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.410091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.034352 (E_RNA) where: Base-Base interactions energy: -960.082 where: short stacking energy: -429.019 Base-Backbone interact. energy: 0.912 local terms energy: -406.864547 where: bonds (distance) C4'-P energy: -70.687 bonds (distance) P-C4' energy: -77.491 flat angles C4'-P-C4' energy: -78.542 flat angles P-C4'-P energy: -56.032 tors. eta vs tors. theta energy: -124.113 Dist. restrs. and SS energy: 0.624 (S_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: 33 Temperature: 1.050000 Total energy: -1341.269050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.269050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.619728 (E_RNA) where: Base-Base interactions energy: -943.911 where: short stacking energy: -387.406 Base-Backbone interact. energy: 2.544 local terms energy: -400.252424 where: bonds (distance) C4'-P energy: -71.646 bonds (distance) P-C4' energy: -75.899 flat angles C4'-P-C4' energy: -81.430 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -127.318 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1304.472047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.472047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.277437 (E_RNA) where: Base-Base interactions energy: -924.723 where: short stacking energy: -388.901 Base-Backbone interact. energy: -1.788 local terms energy: -378.766979 where: bonds (distance) C4'-P energy: -71.795 bonds (distance) P-C4' energy: -63.766 flat angles C4'-P-C4' energy: -73.892 flat angles P-C4'-P energy: -50.931 tors. eta vs tors. theta energy: -118.383 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1259.494224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.494224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.956558 (E_RNA) where: Base-Base interactions energy: -886.532 where: short stacking energy: -378.285 Base-Backbone interact. energy: -0.255 local terms energy: -373.169964 where: bonds (distance) C4'-P energy: -67.582 bonds (distance) P-C4' energy: -67.194 flat angles C4'-P-C4' energy: -72.298 flat angles P-C4'-P energy: -50.264 tors. eta vs tors. theta energy: -115.832 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1194.156684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.156684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.273096 (E_RNA) where: Base-Base interactions energy: -833.562 where: short stacking energy: -343.905 Base-Backbone interact. energy: -1.004 local terms energy: -360.706710 where: bonds (distance) C4'-P energy: -71.938 bonds (distance) P-C4' energy: -78.174 flat angles C4'-P-C4' energy: -77.444 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -91.927 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1114.082111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.082111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.662975 (E_RNA) where: Base-Base interactions energy: -777.770 where: short stacking energy: -344.626 Base-Backbone interact. energy: -0.541 local terms energy: -343.351887 where: bonds (distance) C4'-P energy: -63.427 bonds (distance) P-C4' energy: -69.903 flat angles C4'-P-C4' energy: -70.765 flat angles P-C4'-P energy: -43.605 tors. eta vs tors. theta energy: -95.652 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1012.340044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.340044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.077969 (E_RNA) where: Base-Base interactions energy: -706.248 where: short stacking energy: -293.600 Base-Backbone interact. energy: -1.076 local terms energy: -308.754267 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -63.481 flat angles C4'-P-C4' energy: -78.127 flat angles P-C4'-P energy: -41.324 tors. eta vs tors. theta energy: -76.656 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1001.466987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.466987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.402507 (E_RNA) where: Base-Base interactions energy: -736.718 where: short stacking energy: -292.737 Base-Backbone interact. energy: 1.013 local terms energy: -266.697005 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -58.489 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -71.254 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1406.502465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.502465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.964133 (E_RNA) where: Base-Base interactions energy: -978.170 where: short stacking energy: -430.574 Base-Backbone interact. energy: -0.114 local terms energy: -430.679947 where: bonds (distance) C4'-P energy: -83.540 bonds (distance) P-C4' energy: -75.669 flat angles C4'-P-C4' energy: -88.782 flat angles P-C4'-P energy: -57.821 tors. eta vs tors. theta energy: -124.869 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1409.313811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.313811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.801363 (E_RNA) where: Base-Base interactions energy: -994.386 where: short stacking energy: -435.027 Base-Backbone interact. energy: -1.358 local terms energy: -414.056998 where: bonds (distance) C4'-P energy: -76.677 bonds (distance) P-C4' energy: -79.251 flat angles C4'-P-C4' energy: -89.871 flat angles P-C4'-P energy: -53.842 tors. eta vs tors. theta energy: -114.415 Dist. restrs. and SS energy: 0.488 (S_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: 34 Temperature: 1.000000 Total energy: -1354.473745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.473745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.974651 (E_RNA) where: Base-Base interactions energy: -958.186 where: short stacking energy: -419.345 Base-Backbone interact. energy: 0.755 local terms energy: -397.543615 where: bonds (distance) C4'-P energy: -76.786 bonds (distance) P-C4' energy: -59.487 flat angles C4'-P-C4' energy: -84.568 flat angles P-C4'-P energy: -56.657 tors. eta vs tors. theta energy: -120.046 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1335.344540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.344540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.110738 (E_RNA) where: Base-Base interactions energy: -941.207 where: short stacking energy: -403.975 Base-Backbone interact. energy: -1.710 local terms energy: -393.193371 where: bonds (distance) C4'-P energy: -62.172 bonds (distance) P-C4' energy: -66.099 flat angles C4'-P-C4' energy: -88.850 flat angles P-C4'-P energy: -57.490 tors. eta vs tors. theta energy: -118.582 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. 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: -1272.130309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.130309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.167166 (E_RNA) where: Base-Base interactions energy: -900.257 where: short stacking energy: -371.536 Base-Backbone interact. energy: -0.624 local terms energy: -372.285864 where: bonds (distance) C4'-P energy: -60.477 bonds (distance) P-C4' energy: -78.314 flat angles C4'-P-C4' energy: -73.479 flat angles P-C4'-P energy: -51.384 tors. eta vs tors. theta energy: -108.632 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1271.288659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.288659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.653705 (E_RNA) where: Base-Base interactions energy: -884.751 where: short stacking energy: -365.339 Base-Backbone interact. energy: -0.105 local terms energy: -386.797380 where: bonds (distance) C4'-P energy: -60.029 bonds (distance) P-C4' energy: -76.404 flat angles C4'-P-C4' energy: -82.287 flat angles P-C4'-P energy: -58.668 tors. eta vs tors. theta energy: -109.409 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1172.604647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.604647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.856621 (E_RNA) where: Base-Base interactions energy: -844.870 where: short stacking energy: -353.738 Base-Backbone interact. energy: -0.294 local terms energy: -330.692078 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -60.607 flat angles C4'-P-C4' energy: -66.809 flat angles P-C4'-P energy: -50.577 tors. eta vs tors. theta energy: -105.881 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1176.005561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.005561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.158377 (E_RNA) where: Base-Base interactions energy: -829.009 where: short stacking energy: -349.545 Base-Backbone interact. energy: -1.436 local terms energy: -346.713754 where: bonds (distance) C4'-P energy: -63.642 bonds (distance) P-C4' energy: -60.157 flat angles C4'-P-C4' energy: -67.109 flat angles P-C4'-P energy: -47.731 tors. eta vs tors. theta energy: -108.074 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1010.184636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.184636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.420136 (E_RNA) where: Base-Base interactions energy: -702.946 where: short stacking energy: -283.029 Base-Backbone interact. energy: 2.308 local terms energy: -310.781573 where: bonds (distance) C4'-P energy: -59.170 bonds (distance) P-C4' energy: -65.381 flat angles C4'-P-C4' energy: -69.865 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -70.438 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1036.297056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.297056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.103338 (E_RNA) where: Base-Base interactions energy: -708.270 where: short stacking energy: -303.928 Base-Backbone interact. energy: -0.959 local terms energy: -328.873882 where: bonds (distance) C4'-P energy: -57.933 bonds (distance) P-C4' energy: -68.773 flat angles C4'-P-C4' energy: -74.429 flat angles P-C4'-P energy: -48.410 tors. eta vs tors. theta energy: -79.328 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1411.097990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.097990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.453138 (E_RNA) where: Base-Base interactions energy: -994.731 where: short stacking energy: -449.759 Base-Backbone interact. energy: -1.143 local terms energy: -418.580048 where: bonds (distance) C4'-P energy: -73.820 bonds (distance) P-C4' energy: -80.526 flat angles C4'-P-C4' energy: -85.177 flat angles P-C4'-P energy: -50.901 tors. eta vs tors. theta energy: -128.155 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1385.803709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.803709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.302723 (E_RNA) where: Base-Base interactions energy: -958.319 where: short stacking energy: -424.750 Base-Backbone interact. energy: 0.411 local terms energy: -428.394540 where: bonds (distance) C4'-P energy: -79.613 bonds (distance) P-C4' energy: -75.010 flat angles C4'-P-C4' energy: -88.116 flat angles P-C4'-P energy: -62.058 tors. eta vs tors. theta energy: -123.598 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1372.279669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.279669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.538621 (E_RNA) where: Base-Base interactions energy: -970.519 where: short stacking energy: -410.031 Base-Backbone interact. energy: -0.798 local terms energy: -401.221824 where: bonds (distance) C4'-P energy: -75.901 bonds (distance) P-C4' energy: -73.551 flat angles C4'-P-C4' energy: -79.158 flat angles P-C4'-P energy: -56.246 tors. eta vs tors. theta energy: -116.367 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1318.592798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.592798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.168837 (E_RNA) where: Base-Base interactions energy: -914.938 where: short stacking energy: -397.422 Base-Backbone interact. energy: 0.843 local terms energy: -405.073870 where: bonds (distance) C4'-P energy: -69.292 bonds (distance) P-C4' energy: -76.644 flat angles C4'-P-C4' energy: -82.985 flat angles P-C4'-P energy: -60.405 tors. eta vs tors. theta energy: -115.749 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. 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: -1290.248372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.248372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.871687 (E_RNA) where: Base-Base interactions energy: -907.321 where: short stacking energy: -389.408 Base-Backbone interact. energy: -1.320 local terms energy: -382.231026 where: bonds (distance) C4'-P energy: -65.876 bonds (distance) P-C4' energy: -72.659 flat angles C4'-P-C4' energy: -71.299 flat angles P-C4'-P energy: -59.213 tors. eta vs tors. theta energy: -113.184 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1242.900053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.900053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.415981 (E_RNA) where: Base-Base interactions energy: -875.045 where: short stacking energy: -341.291 Base-Backbone interact. energy: -1.228 local terms energy: -368.143747 where: bonds (distance) C4'-P energy: -72.337 bonds (distance) P-C4' energy: -69.551 flat angles C4'-P-C4' energy: -69.009 flat angles P-C4'-P energy: -50.854 tors. eta vs tors. theta energy: -106.393 Dist. restrs. and SS energy: 1.516 (S_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: 35 Temperature: 1.200000 Total energy: -1168.204190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.204190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.218710 (E_RNA) where: Base-Base interactions energy: -785.133 where: short stacking energy: -339.161 Base-Backbone interact. energy: -0.834 local terms energy: -384.251153 where: bonds (distance) C4'-P energy: -70.433 bonds (distance) P-C4' energy: -73.146 flat angles C4'-P-C4' energy: -85.236 flat angles P-C4'-P energy: -49.302 tors. eta vs tors. theta energy: -106.135 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1233.856521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.856521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.529528 (E_RNA) where: Base-Base interactions energy: -869.923 where: short stacking energy: -379.906 Base-Backbone interact. energy: -1.275 local terms energy: -363.331462 where: bonds (distance) C4'-P energy: -58.196 bonds (distance) P-C4' energy: -56.838 flat angles C4'-P-C4' energy: -86.804 flat angles P-C4'-P energy: -51.042 tors. eta vs tors. theta energy: -110.452 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1009.531751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.531751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.650326 (E_RNA) where: Base-Base interactions energy: -730.107 where: short stacking energy: -306.223 Base-Backbone interact. energy: -1.111 local terms energy: -279.432649 where: bonds (distance) C4'-P energy: -53.477 bonds (distance) P-C4' energy: -63.699 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -75.834 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1014.817342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.817342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.019534 (E_RNA) where: Base-Base interactions energy: -738.432 where: short stacking energy: -320.341 Base-Backbone interact. energy: -2.053 local terms energy: -277.534717 where: bonds (distance) C4'-P energy: -53.848 bonds (distance) P-C4' energy: -59.517 flat angles C4'-P-C4' energy: -56.387 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -70.423 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1422.621393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.621393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.213194 (E_RNA) where: Base-Base interactions energy: -1000.214 where: short stacking energy: -441.944 Base-Backbone interact. energy: 1.402 local terms energy: -424.400853 where: bonds (distance) C4'-P energy: -76.332 bonds (distance) P-C4' energy: -76.117 flat angles C4'-P-C4' energy: -83.581 flat angles P-C4'-P energy: -61.098 tors. eta vs tors. theta energy: -127.272 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1386.747213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.747213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.086425 (E_RNA) where: Base-Base interactions energy: -970.814 where: short stacking energy: -407.779 Base-Backbone interact. energy: -1.832 local terms energy: -414.441017 where: bonds (distance) C4'-P energy: -75.316 bonds (distance) P-C4' energy: -69.810 flat angles C4'-P-C4' energy: -90.768 flat angles P-C4'-P energy: -59.963 tors. eta vs tors. theta energy: -118.584 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1390.144596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.144596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.832626 (E_RNA) where: Base-Base interactions energy: -980.225 where: short stacking energy: -416.894 Base-Backbone interact. energy: -0.768 local terms energy: -409.839619 where: bonds (distance) C4'-P energy: -71.486 bonds (distance) P-C4' energy: -76.034 flat angles C4'-P-C4' energy: -89.413 flat angles P-C4'-P energy: -59.497 tors. eta vs tors. theta energy: -113.410 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1311.612843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.612843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.407139 (E_RNA) where: Base-Base interactions energy: -914.181 where: short stacking energy: -394.060 Base-Backbone interact. energy: -0.398 local terms energy: -397.828851 where: bonds (distance) C4'-P energy: -71.136 bonds (distance) P-C4' energy: -73.850 flat angles C4'-P-C4' energy: -78.292 flat angles P-C4'-P energy: -50.911 tors. eta vs tors. theta energy: -123.640 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. 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: -1303.201589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.201589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.952071 (E_RNA) where: Base-Base interactions energy: -919.498 where: short stacking energy: -400.980 Base-Backbone interact. energy: -0.588 local terms energy: -383.866605 where: bonds (distance) C4'-P energy: -57.237 bonds (distance) P-C4' energy: -82.266 flat angles C4'-P-C4' energy: -85.176 flat angles P-C4'-P energy: -50.990 tors. eta vs tors. theta energy: -108.198 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1235.300792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.300792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.401653 (E_RNA) where: Base-Base interactions energy: -877.623 where: short stacking energy: -358.447 Base-Backbone interact. energy: 0.589 local terms energy: -359.368539 where: bonds (distance) C4'-P energy: -62.672 bonds (distance) P-C4' energy: -71.847 flat angles C4'-P-C4' energy: -69.160 flat angles P-C4'-P energy: -49.517 tors. eta vs tors. theta energy: -106.173 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1229.424594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.424594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.013964 (E_RNA) where: Base-Base interactions energy: -876.840 where: short stacking energy: -355.704 Base-Backbone interact. energy: -0.482 local terms energy: -352.691851 where: bonds (distance) C4'-P energy: -65.279 bonds (distance) P-C4' energy: -60.351 flat angles C4'-P-C4' energy: -69.409 flat angles P-C4'-P energy: -57.546 tors. eta vs tors. theta energy: -100.107 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1141.657855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.657855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.586522 (E_RNA) where: Base-Base interactions energy: -807.130 where: short stacking energy: -321.782 Base-Backbone interact. energy: -0.944 local terms energy: -337.512050 where: bonds (distance) C4'-P energy: -60.367 bonds (distance) P-C4' energy: -71.947 flat angles C4'-P-C4' energy: -60.397 flat angles P-C4'-P energy: -41.624 tors. eta vs tors. theta energy: -103.177 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1093.805501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.805501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.151063 (E_RNA) where: Base-Base interactions energy: -785.283 where: short stacking energy: -321.600 Base-Backbone interact. energy: 5.254 local terms energy: -317.121842 where: bonds (distance) C4'-P energy: -59.971 bonds (distance) P-C4' energy: -69.362 flat angles C4'-P-C4' energy: -61.859 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -88.616 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -969.115241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.115241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.691975 (E_RNA) where: Base-Base interactions energy: -690.652 where: short stacking energy: -281.730 Base-Backbone interact. energy: -0.460 local terms energy: -279.579973 where: bonds (distance) C4'-P energy: -66.189 bonds (distance) P-C4' energy: -60.639 flat angles C4'-P-C4' energy: -63.546 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -63.981 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1424.601616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.601616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.898685 (E_RNA) where: Base-Base interactions energy: -993.203 where: short stacking energy: -436.918 Base-Backbone interact. energy: -0.889 local terms energy: -431.806735 where: bonds (distance) C4'-P energy: -77.525 bonds (distance) P-C4' energy: -70.242 flat angles C4'-P-C4' energy: -91.198 flat angles P-C4'-P energy: -65.327 tors. eta vs tors. theta energy: -127.515 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1392.005138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.005138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.626545 (E_RNA) where: Base-Base interactions energy: -999.921 where: short stacking energy: -400.546 Base-Backbone interact. energy: -0.746 local terms energy: -391.959908 where: bonds (distance) C4'-P energy: -69.088 bonds (distance) P-C4' energy: -77.010 flat angles C4'-P-C4' energy: -78.445 flat angles P-C4'-P energy: -55.070 tors. eta vs tors. theta energy: -112.347 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1365.724960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.724960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.898208 (E_RNA) where: Base-Base interactions energy: -966.481 where: short stacking energy: -424.168 Base-Backbone interact. energy: 1.206 local terms energy: -401.623224 where: bonds (distance) C4'-P energy: -63.317 bonds (distance) P-C4' energy: -70.592 flat angles C4'-P-C4' energy: -90.757 flat angles P-C4'-P energy: -48.583 tors. eta vs tors. theta energy: -128.375 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1295.789095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.789095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.305962 (E_RNA) where: Base-Base interactions energy: -925.474 where: short stacking energy: -406.398 Base-Backbone interact. energy: -2.214 local terms energy: -368.617751 where: bonds (distance) C4'-P energy: -64.532 bonds (distance) P-C4' energy: -70.785 flat angles C4'-P-C4' energy: -81.836 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -113.052 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. 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: -1346.102045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.102045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.072468 (E_RNA) where: Base-Base interactions energy: -957.879 where: short stacking energy: -405.668 Base-Backbone interact. energy: -1.088 local terms energy: -388.104680 where: bonds (distance) C4'-P energy: -68.599 bonds (distance) P-C4' energy: -60.948 flat angles C4'-P-C4' energy: -85.550 flat angles P-C4'-P energy: -59.679 tors. eta vs tors. theta energy: -113.329 Dist. restrs. and SS energy: 0.970 (S_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: 37 Temperature: 1.150000 Total energy: -1256.999176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.999176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.655959 (E_RNA) where: Base-Base interactions energy: -896.975 where: short stacking energy: -385.817 Base-Backbone interact. energy: -1.413 local terms energy: -359.268688 where: bonds (distance) C4'-P energy: -64.682 bonds (distance) P-C4' energy: -63.247 flat angles C4'-P-C4' energy: -64.162 flat angles P-C4'-P energy: -50.859 tors. eta vs tors. theta energy: -116.320 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1225.875045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.875045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.901973 (E_RNA) where: Base-Base interactions energy: -860.304 where: short stacking energy: -368.147 Base-Backbone interact. energy: -0.260 local terms energy: -366.338450 where: bonds (distance) C4'-P energy: -58.208 bonds (distance) P-C4' energy: -77.246 flat angles C4'-P-C4' energy: -77.047 flat angles P-C4'-P energy: -50.240 tors. eta vs tors. theta energy: -103.598 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1186.209479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.209479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.346457 (E_RNA) where: Base-Base interactions energy: -825.399 where: short stacking energy: -356.909 Base-Backbone interact. energy: 0.545 local terms energy: -362.493217 where: bonds (distance) C4'-P energy: -64.148 bonds (distance) P-C4' energy: -64.303 flat angles C4'-P-C4' energy: -77.645 flat angles P-C4'-P energy: -48.039 tors. eta vs tors. theta energy: -108.359 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1069.971387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.971387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.319830 (E_RNA) where: Base-Base interactions energy: -756.753 where: short stacking energy: -331.591 Base-Backbone interact. energy: -1.001 local terms energy: -317.566312 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -62.503 flat angles C4'-P-C4' energy: -75.096 flat angles P-C4'-P energy: -43.306 tors. eta vs tors. theta energy: -85.890 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1002.547121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.547121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.157933 (E_RNA) where: Base-Base interactions energy: -719.234 where: short stacking energy: -299.802 Base-Backbone interact. energy: -1.653 local terms energy: -283.271082 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -60.240 flat angles C4'-P-C4' energy: -64.745 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -77.960 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1436.520191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.520191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.829860 (E_RNA) where: Base-Base interactions energy: -1007.768 where: short stacking energy: -456.757 Base-Backbone interact. energy: 1.671 local terms energy: -430.732870 where: bonds (distance) C4'-P energy: -74.373 bonds (distance) P-C4' energy: -65.397 flat angles C4'-P-C4' energy: -94.453 flat angles P-C4'-P energy: -68.276 tors. eta vs tors. theta energy: -128.235 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1372.504619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.504619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.199604 (E_RNA) where: Base-Base interactions energy: -959.275 where: short stacking energy: -392.344 Base-Backbone interact. energy: -0.113 local terms energy: -413.811574 where: bonds (distance) C4'-P energy: -77.680 bonds (distance) P-C4' energy: -81.374 flat angles C4'-P-C4' energy: -88.188 flat angles P-C4'-P energy: -50.456 tors. eta vs tors. theta energy: -116.113 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1353.235854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.235854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.931252 (E_RNA) where: Base-Base interactions energy: -965.846 where: short stacking energy: -405.388 Base-Backbone interact. energy: 2.038 local terms energy: -390.123854 where: bonds (distance) C4'-P energy: -66.188 bonds (distance) P-C4' energy: -69.020 flat angles C4'-P-C4' energy: -80.314 flat angles P-C4'-P energy: -58.233 tors. eta vs tors. theta energy: -116.369 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1327.311589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.311589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.773321 (E_RNA) where: Base-Base interactions energy: -925.453 where: short stacking energy: -407.672 Base-Backbone interact. energy: -0.500 local terms energy: -401.819647 where: bonds (distance) C4'-P energy: -63.013 bonds (distance) P-C4' energy: -77.483 flat angles C4'-P-C4' energy: -87.658 flat angles P-C4'-P energy: -49.142 tors. eta vs tors. theta energy: -124.524 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. 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: -1300.783823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.783823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.505915 (E_RNA) where: Base-Base interactions energy: -916.670 where: short stacking energy: -387.268 Base-Backbone interact. energy: -0.633 local terms energy: -384.202866 where: bonds (distance) C4'-P energy: -69.223 bonds (distance) P-C4' energy: -65.513 flat angles C4'-P-C4' energy: -86.596 flat angles P-C4'-P energy: -54.067 tors. eta vs tors. theta energy: -108.803 Dist. restrs. and SS energy: 0.722 (S_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: 38 Temperature: 1.150000 Total energy: -1315.733858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.733858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.077693 (E_RNA) where: Base-Base interactions energy: -925.937 where: short stacking energy: -395.192 Base-Backbone interact. energy: -1.540 local terms energy: -388.600196 where: bonds (distance) C4'-P energy: -67.906 bonds (distance) P-C4' energy: -70.967 flat angles C4'-P-C4' energy: -80.873 flat angles P-C4'-P energy: -49.036 tors. eta vs tors. theta energy: -119.819 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1201.401523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.401523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.623054 (E_RNA) where: Base-Base interactions energy: -868.137 where: short stacking energy: -358.678 Base-Backbone interact. energy: 1.797 local terms energy: -337.283530 where: bonds (distance) C4'-P energy: -54.723 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -79.591 flat angles P-C4'-P energy: -45.206 tors. eta vs tors. theta energy: -97.964 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1153.463507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.463507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.904335 (E_RNA) where: Base-Base interactions energy: -816.312 where: short stacking energy: -342.696 Base-Backbone interact. energy: -0.553 local terms energy: -340.039219 where: bonds (distance) C4'-P energy: -62.075 bonds (distance) P-C4' energy: -65.449 flat angles C4'-P-C4' energy: -68.495 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -102.028 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1055.795318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.795318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.983165 (E_RNA) where: Base-Base interactions energy: -733.099 where: short stacking energy: -316.246 Base-Backbone interact. energy: -1.114 local terms energy: -330.770398 where: bonds (distance) C4'-P energy: -59.082 bonds (distance) P-C4' energy: -55.390 flat angles C4'-P-C4' energy: -76.089 flat angles P-C4'-P energy: -49.152 tors. eta vs tors. theta energy: -91.057 Dist. restrs. and SS energy: 9.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -987.701533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.701533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.091116 (E_RNA) where: Base-Base interactions energy: -696.159 where: short stacking energy: -272.328 Base-Backbone interact. energy: 0.110 local terms energy: -293.041850 where: bonds (distance) C4'-P energy: -59.465 bonds (distance) P-C4' energy: -70.200 flat angles C4'-P-C4' energy: -64.824 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -62.620 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1430.898586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.898586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.236736 (E_RNA) where: Base-Base interactions energy: -1001.358 where: short stacking energy: -445.602 Base-Backbone interact. energy: 0.689 local terms energy: -430.568242 where: bonds (distance) C4'-P energy: -78.831 bonds (distance) P-C4' energy: -68.797 flat angles C4'-P-C4' energy: -94.309 flat angles P-C4'-P energy: -61.848 tors. eta vs tors. theta energy: -126.784 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1373.724654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.724654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.110702 (E_RNA) where: Base-Base interactions energy: -984.345 where: short stacking energy: -405.322 Base-Backbone interact. energy: 4.358 local terms energy: -394.123684 where: bonds (distance) C4'-P energy: -67.158 bonds (distance) P-C4' energy: -76.780 flat angles C4'-P-C4' energy: -77.606 flat angles P-C4'-P energy: -58.740 tors. eta vs tors. theta energy: -113.839 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1372.538602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.538602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.329624 (E_RNA) where: Base-Base interactions energy: -998.572 where: short stacking energy: -412.304 Base-Backbone interact. energy: 0.826 local terms energy: -375.583242 where: bonds (distance) C4'-P energy: -64.819 bonds (distance) P-C4' energy: -63.170 flat angles C4'-P-C4' energy: -84.305 flat angles P-C4'-P energy: -52.253 tors. eta vs tors. theta energy: -111.037 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1315.504306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.504306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.803335 (E_RNA) where: Base-Base interactions energy: -951.494 where: short stacking energy: -405.326 Base-Backbone interact. energy: -3.194 local terms energy: -361.115655 where: bonds (distance) C4'-P energy: -54.000 bonds (distance) P-C4' energy: -75.971 flat angles C4'-P-C4' energy: -76.718 flat angles P-C4'-P energy: -47.660 tors. eta vs tors. theta energy: -106.766 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1307.264123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.264123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.997917 (E_RNA) where: Base-Base interactions energy: -908.621 where: short stacking energy: -388.852 Base-Backbone interact. energy: -0.500 local terms energy: -398.876986 where: bonds (distance) C4'-P energy: -52.569 bonds (distance) P-C4' energy: -85.833 flat angles C4'-P-C4' energy: -91.276 flat angles P-C4'-P energy: -52.877 tors. eta vs tors. theta energy: -116.323 Dist. restrs. and SS energy: 0.734 (S_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: 39 Temperature: 1.150000 Total energy: -1302.465884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.465884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.156344 (E_RNA) where: Base-Base interactions energy: -920.167 where: short stacking energy: -386.745 Base-Backbone interact. energy: -0.562 local terms energy: -383.427252 where: bonds (distance) C4'-P energy: -76.003 bonds (distance) P-C4' energy: -77.956 flat angles C4'-P-C4' energy: -73.437 flat angles P-C4'-P energy: -43.781 tors. eta vs tors. theta energy: -112.250 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1188.437434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.437434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.158581 (E_RNA) where: Base-Base interactions energy: -870.714 where: short stacking energy: -347.217 Base-Backbone interact. energy: -0.786 local terms energy: -317.658964 where: bonds (distance) C4'-P energy: -53.374 bonds (distance) P-C4' energy: -58.414 flat angles C4'-P-C4' energy: -69.073 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -93.503 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1126.047298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.047298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.835974 (E_RNA) where: Base-Base interactions energy: -812.465 where: short stacking energy: -326.879 Base-Backbone interact. energy: 0.769 local terms energy: -316.139510 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -80.429 flat angles P-C4'-P energy: -51.039 tors. eta vs tors. theta energy: -89.692 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1062.215728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.215728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.671824 (E_RNA) where: Base-Base interactions energy: -779.617 where: short stacking energy: -318.801 Base-Backbone interact. energy: -1.501 local terms energy: -283.553609 where: bonds (distance) C4'-P energy: -52.881 bonds (distance) P-C4' energy: -62.633 flat angles C4'-P-C4' energy: -66.864 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -74.440 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -929.983594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.983594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.355725 (E_RNA) where: Base-Base interactions energy: -641.381 where: short stacking energy: -252.513 Base-Backbone interact. energy: -0.657 local terms energy: -290.317045 where: bonds (distance) C4'-P energy: -68.627 bonds (distance) P-C4' energy: -64.221 flat angles C4'-P-C4' energy: -59.784 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -63.721 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1428.908993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.908993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.336523 (E_RNA) where: Base-Base interactions energy: -1003.862 where: short stacking energy: -452.839 Base-Backbone interact. energy: -1.290 local terms energy: -424.184452 where: bonds (distance) C4'-P energy: -74.155 bonds (distance) P-C4' energy: -76.712 flat angles C4'-P-C4' energy: -82.726 flat angles P-C4'-P energy: -60.874 tors. eta vs tors. theta energy: -129.718 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1378.703272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.703272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.619281 (E_RNA) where: Base-Base interactions energy: -981.732 where: short stacking energy: -404.632 Base-Backbone interact. energy: -3.638 local terms energy: -394.249403 where: bonds (distance) C4'-P energy: -72.272 bonds (distance) P-C4' energy: -71.086 flat angles C4'-P-C4' energy: -74.922 flat angles P-C4'-P energy: -58.976 tors. eta vs tors. theta energy: -116.993 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1380.494067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.494067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.283799 (E_RNA) where: Base-Base interactions energy: -983.173 where: short stacking energy: -401.233 Base-Backbone interact. energy: -1.816 local terms energy: -396.294347 where: bonds (distance) C4'-P energy: -82.651 bonds (distance) P-C4' energy: -72.717 flat angles C4'-P-C4' energy: -84.038 flat angles P-C4'-P energy: -45.880 tors. eta vs tors. theta energy: -111.007 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1338.589341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.589341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.440298 (E_RNA) where: Base-Base interactions energy: -921.156 where: short stacking energy: -411.211 Base-Backbone interact. energy: -1.102 local terms energy: -417.182409 where: bonds (distance) C4'-P energy: -75.779 bonds (distance) P-C4' energy: -78.143 flat angles C4'-P-C4' energy: -86.122 flat angles P-C4'-P energy: -50.495 tors. eta vs tors. theta energy: -126.644 Dist. restrs. and SS energy: 0.851 (S_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: 40 Temperature: 1.100000 Total energy: -1299.605061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.605061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.035658 (E_RNA) where: Base-Base interactions energy: -918.348 where: short stacking energy: -397.449 Base-Backbone interact. energy: -2.017 local terms energy: -379.670856 where: bonds (distance) C4'-P energy: -62.788 bonds (distance) P-C4' energy: -60.413 flat angles C4'-P-C4' energy: -83.988 flat angles P-C4'-P energy: -52.302 tors. eta vs tors. theta energy: -120.179 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1258.756106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.756106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.582286 (E_RNA) where: Base-Base interactions energy: -902.642 where: short stacking energy: -390.989 Base-Backbone interact. energy: 1.085 local terms energy: -358.025646 where: bonds (distance) C4'-P energy: -56.870 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -69.254 flat angles P-C4'-P energy: -65.853 tors. eta vs tors. theta energy: -111.084 Dist. restrs. and SS energy: 0.826 (S_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: 40 Temperature: 1.200000 Total energy: -1137.745581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.745581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.463890 (E_RNA) where: Base-Base interactions energy: -804.845 where: short stacking energy: -348.088 Base-Backbone interact. energy: 1.430 local terms energy: -338.048688 where: bonds (distance) C4'-P energy: -66.477 bonds (distance) P-C4' energy: -63.028 flat angles C4'-P-C4' energy: -74.764 flat angles P-C4'-P energy: -41.108 tors. eta vs tors. theta energy: -92.673 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1184.049665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.049665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.996106 (E_RNA) where: Base-Base interactions energy: -842.375 where: short stacking energy: -341.315 Base-Backbone interact. energy: -0.749 local terms energy: -341.871784 where: bonds (distance) C4'-P energy: -62.499 bonds (distance) P-C4' energy: -68.507 flat angles C4'-P-C4' energy: -74.154 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -99.198 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1101.896764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.896764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.581179 (E_RNA) where: Base-Base interactions energy: -797.908 where: short stacking energy: -339.424 Base-Backbone interact. energy: -2.489 local terms energy: -303.184416 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -55.208 flat angles C4'-P-C4' energy: -72.503 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -95.363 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -962.912068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.912068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.239642 (E_RNA) where: Base-Base interactions energy: -676.924 where: short stacking energy: -281.333 Base-Backbone interact. energy: -0.516 local terms energy: -286.799479 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -60.394 flat angles C4'-P-C4' energy: -65.299 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -75.112 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1438.953675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.953675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.250863 (E_RNA) where: Base-Base interactions energy: -1009.242 where: short stacking energy: -454.314 Base-Backbone interact. energy: -0.840 local terms energy: -429.169229 where: bonds (distance) C4'-P energy: -65.854 bonds (distance) P-C4' energy: -73.345 flat angles C4'-P-C4' energy: -90.820 flat angles P-C4'-P energy: -68.456 tors. eta vs tors. theta energy: -130.694 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1400.976634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.976634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.413195 (E_RNA) where: Base-Base interactions energy: -1010.578 where: short stacking energy: -429.518 Base-Backbone interact. energy: -2.390 local terms energy: -388.445556 where: bonds (distance) C4'-P energy: -67.126 bonds (distance) P-C4' energy: -63.645 flat angles C4'-P-C4' energy: -88.057 flat angles P-C4'-P energy: -56.863 tors. eta vs tors. theta energy: -112.754 Dist. restrs. and SS energy: 0.437 (S_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: 41 Temperature: 1.000000 Total energy: -1395.359339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.359339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.698518 (E_RNA) where: Base-Base interactions energy: -987.632 where: short stacking energy: -413.189 Base-Backbone interact. energy: 2.394 local terms energy: -410.460286 where: bonds (distance) C4'-P energy: -76.155 bonds (distance) P-C4' energy: -75.129 flat angles C4'-P-C4' energy: -80.831 flat angles P-C4'-P energy: -60.544 tors. eta vs tors. theta energy: -117.801 Dist. restrs. and SS energy: 0.339 (S_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: -1349.184622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.184622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.691523 (E_RNA) where: Base-Base interactions energy: -959.870 where: short stacking energy: -392.592 Base-Backbone interact. energy: -2.831 local terms energy: -386.990032 where: bonds (distance) C4'-P energy: -67.177 bonds (distance) P-C4' energy: -71.183 flat angles C4'-P-C4' energy: -73.823 flat angles P-C4'-P energy: -60.917 tors. eta vs tors. theta energy: -113.890 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. 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: -1282.272226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.272226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.130377 (E_RNA) where: Base-Base interactions energy: -902.314 where: short stacking energy: -393.040 Base-Backbone interact. energy: -0.137 local terms energy: -380.679261 where: bonds (distance) C4'-P energy: -62.118 bonds (distance) P-C4' energy: -63.670 flat angles C4'-P-C4' energy: -86.271 flat angles P-C4'-P energy: -57.965 tors. eta vs tors. theta energy: -110.656 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1231.307297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.307297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.162305 (E_RNA) where: Base-Base interactions energy: -859.638 where: short stacking energy: -358.760 Base-Backbone interact. energy: -2.325 local terms energy: -370.198807 where: bonds (distance) C4'-P energy: -63.145 bonds (distance) P-C4' energy: -77.741 flat angles C4'-P-C4' energy: -77.497 flat angles P-C4'-P energy: -48.987 tors. eta vs tors. theta energy: -102.829 Dist. restrs. and SS energy: 0.855 (S_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: 41 Temperature: 1.200000 Total energy: -1168.582249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.582249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.422048 (E_RNA) where: Base-Base interactions energy: -806.870 where: short stacking energy: -347.531 Base-Backbone interact. energy: -3.026 local terms energy: -363.526028 where: bonds (distance) C4'-P energy: -69.686 bonds (distance) P-C4' energy: -62.167 flat angles C4'-P-C4' energy: -80.096 flat angles P-C4'-P energy: -58.129 tors. eta vs tors. theta energy: -93.448 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1184.093603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.093603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.026856 (E_RNA) where: Base-Base interactions energy: -848.783 where: short stacking energy: -343.967 Base-Backbone interact. energy: -1.312 local terms energy: -335.932061 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -66.183 flat angles C4'-P-C4' energy: -75.797 flat angles P-C4'-P energy: -46.588 tors. eta vs tors. theta energy: -98.139 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1106.472346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.472346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.030322 (E_RNA) where: Base-Base interactions energy: -782.068 where: short stacking energy: -320.917 Base-Backbone interact. energy: 1.329 local terms energy: -329.291779 where: bonds (distance) C4'-P energy: -68.203 bonds (distance) P-C4' energy: -70.005 flat angles C4'-P-C4' energy: -72.450 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -78.087 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -939.650064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.650064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.378570 (E_RNA) where: Base-Base interactions energy: -678.514 where: short stacking energy: -270.935 Base-Backbone interact. energy: -0.168 local terms energy: -261.696791 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -54.911 flat angles C4'-P-C4' energy: -62.247 flat angles P-C4'-P energy: -41.021 tors. eta vs tors. theta energy: -56.688 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1450.218474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.218474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.683079 (E_RNA) where: Base-Base interactions energy: -1018.970 where: short stacking energy: -470.235 Base-Backbone interact. energy: -1.122 local terms energy: -430.590962 where: bonds (distance) C4'-P energy: -73.645 bonds (distance) P-C4' energy: -72.364 flat angles C4'-P-C4' energy: -91.096 flat angles P-C4'-P energy: -62.417 tors. eta vs tors. theta energy: -131.069 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1405.775098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.775098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.187671 (E_RNA) where: Base-Base interactions energy: -1010.541 where: short stacking energy: -420.957 Base-Backbone interact. energy: -2.077 local terms energy: -393.569882 where: bonds (distance) C4'-P energy: -69.396 bonds (distance) P-C4' energy: -76.555 flat angles C4'-P-C4' energy: -82.567 flat angles P-C4'-P energy: -54.150 tors. eta vs tors. theta energy: -110.903 Dist. restrs. and SS energy: 0.413 (S_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: 42 Temperature: 1.000000 Total energy: -1371.390770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.390770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.129138 (E_RNA) where: Base-Base interactions energy: -963.319 where: short stacking energy: -393.945 Base-Backbone interact. energy: -0.917 local terms energy: -407.893472 where: bonds (distance) C4'-P energy: -82.339 bonds (distance) P-C4' energy: -74.411 flat angles C4'-P-C4' energy: -84.807 flat angles P-C4'-P energy: -49.210 tors. eta vs tors. theta energy: -117.127 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1337.860995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.860995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.566909 (E_RNA) where: Base-Base interactions energy: -933.211 where: short stacking energy: -390.853 Base-Backbone interact. energy: -1.646 local terms energy: -403.709596 where: bonds (distance) C4'-P energy: -73.580 bonds (distance) P-C4' energy: -68.414 flat angles C4'-P-C4' energy: -89.166 flat angles P-C4'-P energy: -61.781 tors. eta vs tors. theta energy: -110.768 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1252.974276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.974276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.418655 (E_RNA) where: Base-Base interactions energy: -891.253 where: short stacking energy: -390.371 Base-Backbone interact. energy: -0.291 local terms energy: -361.874832 where: bonds (distance) C4'-P energy: -67.033 bonds (distance) P-C4' energy: -62.136 flat angles C4'-P-C4' energy: -68.386 flat angles P-C4'-P energy: -57.326 tors. eta vs tors. theta energy: -106.992 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1273.456123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.456123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.204583 (E_RNA) where: Base-Base interactions energy: -895.312 where: short stacking energy: -392.919 Base-Backbone interact. energy: -2.047 local terms energy: -376.845616 where: bonds (distance) C4'-P energy: -71.230 bonds (distance) P-C4' energy: -75.259 flat angles C4'-P-C4' energy: -70.644 flat angles P-C4'-P energy: -45.731 tors. eta vs tors. theta energy: -113.982 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1234.171643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.171643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.806123 (E_RNA) where: Base-Base interactions energy: -873.386 where: short stacking energy: -360.624 Base-Backbone interact. energy: -2.308 local terms energy: -359.111749 where: bonds (distance) C4'-P energy: -57.807 bonds (distance) P-C4' energy: -78.515 flat angles C4'-P-C4' energy: -75.768 flat angles P-C4'-P energy: -52.394 tors. eta vs tors. theta energy: -94.628 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1129.602538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.602538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.384251 (E_RNA) where: Base-Base interactions energy: -810.823 where: short stacking energy: -340.571 Base-Backbone interact. energy: -0.390 local terms energy: -320.171598 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -72.046 flat angles C4'-P-C4' energy: -68.706 flat angles P-C4'-P energy: -44.391 tors. eta vs tors. theta energy: -87.590 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1110.140417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.140417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.022006 (E_RNA) where: Base-Base interactions energy: -787.926 where: short stacking energy: -321.476 Base-Backbone interact. energy: -0.928 local terms energy: -324.167581 where: bonds (distance) C4'-P energy: -67.322 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -69.396 flat angles P-C4'-P energy: -46.356 tors. eta vs tors. theta energy: -89.145 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -940.084640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.084640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.647559 (E_RNA) where: Base-Base interactions energy: -651.803 where: short stacking energy: -261.445 Base-Backbone interact. energy: -1.201 local terms energy: -288.642848 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -67.654 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -45.672 tors. eta vs tors. theta energy: -69.554 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1432.645355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.645355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.022586 (E_RNA) where: Base-Base interactions energy: -1004.884 where: short stacking energy: -443.931 Base-Backbone interact. energy: -1.580 local terms energy: -426.558722 where: bonds (distance) C4'-P energy: -72.575 bonds (distance) P-C4' energy: -70.609 flat angles C4'-P-C4' energy: -89.559 flat angles P-C4'-P energy: -64.476 tors. eta vs tors. theta energy: -129.340 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1422.264360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.264360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.503703 (E_RNA) where: Base-Base interactions energy: -1034.443 where: short stacking energy: -435.990 Base-Backbone interact. energy: -0.719 local terms energy: -387.342040 where: bonds (distance) C4'-P energy: -77.215 bonds (distance) P-C4' energy: -66.081 flat angles C4'-P-C4' energy: -78.778 flat angles P-C4'-P energy: -54.504 tors. eta vs tors. theta energy: -110.764 Dist. restrs. and SS energy: 0.239 (S_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: 43 Temperature: 1.000000 Total energy: -1369.822615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.822615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.941050 (E_RNA) where: Base-Base interactions energy: -969.088 where: short stacking energy: -412.102 Base-Backbone interact. energy: -1.422 local terms energy: -400.430662 where: bonds (distance) C4'-P energy: -72.438 bonds (distance) P-C4' energy: -65.913 flat angles C4'-P-C4' energy: -83.242 flat angles P-C4'-P energy: -53.110 tors. eta vs tors. theta energy: -125.728 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1340.031948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.031948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.794224 (E_RNA) where: Base-Base interactions energy: -957.396 where: short stacking energy: -380.882 Base-Backbone interact. energy: -1.281 local terms energy: -382.117260 where: bonds (distance) C4'-P energy: -75.810 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -78.586 flat angles P-C4'-P energy: -56.152 tors. eta vs tors. theta energy: -114.791 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1268.131765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.131765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.929176 (E_RNA) where: Base-Base interactions energy: -896.213 where: short stacking energy: -383.631 Base-Backbone interact. energy: 0.010 local terms energy: -372.725818 where: bonds (distance) C4'-P energy: -71.598 bonds (distance) P-C4' energy: -71.992 flat angles C4'-P-C4' energy: -73.855 flat angles P-C4'-P energy: -53.968 tors. eta vs tors. theta energy: -101.312 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1242.411473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.411473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.248376 (E_RNA) where: Base-Base interactions energy: -881.984 where: short stacking energy: -371.763 Base-Backbone interact. energy: 0.531 local terms energy: -361.795694 where: bonds (distance) C4'-P energy: -61.397 bonds (distance) P-C4' energy: -72.785 flat angles C4'-P-C4' energy: -71.310 flat angles P-C4'-P energy: -48.546 tors. eta vs tors. theta energy: -107.758 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1216.747080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.747080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.557273 (E_RNA) where: Base-Base interactions energy: -868.956 where: short stacking energy: -360.623 Base-Backbone interact. energy: -0.945 local terms energy: -347.655830 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -68.049 flat angles C4'-P-C4' energy: -76.904 flat angles P-C4'-P energy: -52.772 tors. eta vs tors. theta energy: -100.401 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1151.462654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.462654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.005696 (E_RNA) where: Base-Base interactions energy: -801.952 where: short stacking energy: -332.447 Base-Backbone interact. energy: 0.308 local terms energy: -354.361246 where: bonds (distance) C4'-P energy: -63.011 bonds (distance) P-C4' energy: -62.803 flat angles C4'-P-C4' energy: -74.723 flat angles P-C4'-P energy: -51.821 tors. eta vs tors. theta energy: -102.003 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1118.679625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.679625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.592917 (E_RNA) where: Base-Base interactions energy: -807.924 where: short stacking energy: -328.523 Base-Backbone interact. energy: -0.599 local terms energy: -312.070079 where: bonds (distance) C4'-P energy: -64.853 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -77.125 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -87.738 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -924.383480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.383480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.408639 (E_RNA) where: Base-Base interactions energy: -661.609 where: short stacking energy: -254.019 Base-Backbone interact. energy: -0.942 local terms energy: -262.857707 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -71.912 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1436.764293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.764293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.055236 (E_RNA) where: Base-Base interactions energy: -1019.015 where: short stacking energy: -424.414 Base-Backbone interact. energy: 0.407 local terms energy: -418.446670 where: bonds (distance) C4'-P energy: -78.001 bonds (distance) P-C4' energy: -84.230 flat angles C4'-P-C4' energy: -90.521 flat angles P-C4'-P energy: -53.802 tors. eta vs tors. theta energy: -111.893 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1410.018109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.018109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.317805 (E_RNA) where: Base-Base interactions energy: -978.984 where: short stacking energy: -433.553 Base-Backbone interact. energy: -1.626 local terms energy: -429.707490 where: bonds (distance) C4'-P energy: -76.318 bonds (distance) P-C4' energy: -81.395 flat angles C4'-P-C4' energy: -81.250 flat angles P-C4'-P energy: -60.884 tors. eta vs tors. theta energy: -129.860 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1375.045445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.045445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.830571 (E_RNA) where: Base-Base interactions energy: -969.943 where: short stacking energy: -401.513 Base-Backbone interact. energy: -1.120 local terms energy: -404.767805 where: bonds (distance) C4'-P energy: -72.639 bonds (distance) P-C4' energy: -74.723 flat angles C4'-P-C4' energy: -91.341 flat angles P-C4'-P energy: -54.391 tors. eta vs tors. theta energy: -111.673 Dist. restrs. and SS energy: 0.785 (S_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: 44 Temperature: 1.050000 Total energy: -1337.810046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.810046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.208625 (E_RNA) where: Base-Base interactions energy: -939.723 where: short stacking energy: -394.797 Base-Backbone interact. energy: -2.593 local terms energy: -395.892486 where: bonds (distance) C4'-P energy: -75.863 bonds (distance) P-C4' energy: -77.454 flat angles C4'-P-C4' energy: -76.560 flat angles P-C4'-P energy: -55.598 tors. eta vs tors. theta energy: -110.417 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1252.228628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.228628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.930793 (E_RNA) where: Base-Base interactions energy: -895.666 where: short stacking energy: -371.888 Base-Backbone interact. energy: 1.453 local terms energy: -358.718486 where: bonds (distance) C4'-P energy: -65.705 bonds (distance) P-C4' energy: -72.673 flat angles C4'-P-C4' energy: -75.717 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -105.852 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1251.622184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.622184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.311396 (E_RNA) where: Base-Base interactions energy: -884.090 where: short stacking energy: -365.649 Base-Backbone interact. energy: -2.382 local terms energy: -365.839594 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -70.842 flat angles C4'-P-C4' energy: -71.694 flat angles P-C4'-P energy: -61.498 tors. eta vs tors. theta energy: -107.876 Dist. restrs. and SS energy: 0.689 (S_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: 44 Temperature: 1.200000 Total energy: -1164.849478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.849478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.298143 (E_RNA) where: Base-Base interactions energy: -838.033 where: short stacking energy: -355.239 Base-Backbone interact. energy: -0.833 local terms energy: -330.431256 where: bonds (distance) C4'-P energy: -68.003 bonds (distance) P-C4' energy: -57.970 flat angles C4'-P-C4' energy: -80.118 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -92.082 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1173.291972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.291972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.639939 (E_RNA) where: Base-Base interactions energy: -846.565 where: short stacking energy: -354.996 Base-Backbone interact. energy: -0.452 local terms energy: -327.622793 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -66.796 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -48.455 tors. eta vs tors. theta energy: -104.809 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1068.357407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.357407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.645160 (E_RNA) where: Base-Base interactions energy: -770.317 where: short stacking energy: -329.308 Base-Backbone interact. energy: -1.504 local terms energy: -299.824658 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -57.104 flat angles C4'-P-C4' energy: -67.107 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -93.526 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1024.313885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.313885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.677446 (E_RNA) where: Base-Base interactions energy: -723.255 where: short stacking energy: -291.224 Base-Backbone interact. energy: -0.797 local terms energy: -301.624854 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -59.628 flat angles C4'-P-C4' energy: -74.256 flat angles P-C4'-P energy: -45.309 tors. eta vs tors. theta energy: -78.203 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1430.562492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.562492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.391524 (E_RNA) where: Base-Base interactions energy: -994.796 where: short stacking energy: -431.087 Base-Backbone interact. energy: -0.408 local terms energy: -436.187575 where: bonds (distance) C4'-P energy: -81.723 bonds (distance) P-C4' energy: -79.565 flat angles C4'-P-C4' energy: -87.093 flat angles P-C4'-P energy: -68.719 tors. eta vs tors. theta energy: -119.088 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1410.641394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.641394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.190933 (E_RNA) where: Base-Base interactions energy: -981.727 where: short stacking energy: -426.330 Base-Backbone interact. energy: -1.228 local terms energy: -428.235778 where: bonds (distance) C4'-P energy: -72.512 bonds (distance) P-C4' energy: -85.299 flat angles C4'-P-C4' energy: -90.214 flat angles P-C4'-P energy: -59.513 tors. eta vs tors. theta energy: -120.699 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1361.217466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.217466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.795158 (E_RNA) where: Base-Base interactions energy: -956.090 where: short stacking energy: -409.668 Base-Backbone interact. energy: -0.673 local terms energy: -405.032162 where: bonds (distance) C4'-P energy: -70.254 bonds (distance) P-C4' energy: -68.536 flat angles C4'-P-C4' energy: -84.063 flat angles P-C4'-P energy: -68.508 tors. eta vs tors. theta energy: -113.672 Dist. restrs. and SS energy: 0.578 (S_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: 45 Temperature: 1.050000 Total energy: -1330.263285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.263285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.867690 (E_RNA) where: Base-Base interactions energy: -962.674 where: short stacking energy: -397.219 Base-Backbone interact. energy: -2.136 local terms energy: -366.058040 where: bonds (distance) C4'-P energy: -69.781 bonds (distance) P-C4' energy: -51.767 flat angles C4'-P-C4' energy: -77.390 flat angles P-C4'-P energy: -53.332 tors. eta vs tors. theta energy: -113.789 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1275.641635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.641635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.058524 (E_RNA) where: Base-Base interactions energy: -877.859 where: short stacking energy: -386.401 Base-Backbone interact. energy: 0.131 local terms energy: -398.330238 where: bonds (distance) C4'-P energy: -73.547 bonds (distance) P-C4' energy: -75.142 flat angles C4'-P-C4' energy: -82.494 flat angles P-C4'-P energy: -49.949 tors. eta vs tors. theta energy: -117.199 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1228.930167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.930167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.225556 (E_RNA) where: Base-Base interactions energy: -871.677 where: short stacking energy: -365.218 Base-Backbone interact. energy: -0.981 local terms energy: -356.568265 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -79.504 flat angles C4'-P-C4' energy: -77.773 flat angles P-C4'-P energy: -41.187 tors. eta vs tors. theta energy: -106.539 Dist. restrs. and SS energy: 0.295 (S_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: 45 Temperature: 1.200000 Total energy: -1126.808425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.808425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.050101 (E_RNA) where: Base-Base interactions energy: -788.915 where: short stacking energy: -327.616 Base-Backbone interact. energy: -0.628 local terms energy: -345.506382 where: bonds (distance) C4'-P energy: -59.943 bonds (distance) P-C4' energy: -68.712 flat angles C4'-P-C4' energy: -77.404 flat angles P-C4'-P energy: -50.850 tors. eta vs tors. theta energy: -88.597 Dist. restrs. and SS energy: 8.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1198.965291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.965291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.844957 (E_RNA) where: Base-Base interactions energy: -870.924 where: short stacking energy: -364.386 Base-Backbone interact. energy: -0.639 local terms energy: -328.281436 where: bonds (distance) C4'-P energy: -58.168 bonds (distance) P-C4' energy: -54.123 flat angles C4'-P-C4' energy: -70.724 flat angles P-C4'-P energy: -44.890 tors. eta vs tors. theta energy: -100.375 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1138.760263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.760263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.020459 (E_RNA) where: Base-Base interactions energy: -814.983 where: short stacking energy: -335.156 Base-Backbone interact. energy: -2.102 local terms energy: -323.935433 where: bonds (distance) C4'-P energy: -70.203 bonds (distance) P-C4' energy: -58.465 flat angles C4'-P-C4' energy: -68.775 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -87.075 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1027.099573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.099573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.707125 (E_RNA) where: Base-Base interactions energy: -721.328 where: short stacking energy: -288.430 Base-Backbone interact. energy: 3.541 local terms energy: -310.920037 where: bonds (distance) C4'-P energy: -57.213 bonds (distance) P-C4' energy: -68.068 flat angles C4'-P-C4' energy: -69.412 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -76.820 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1436.186342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.186342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.483842 (E_RNA) where: Base-Base interactions energy: -1019.874 where: short stacking energy: -415.884 Base-Backbone interact. energy: -1.869 local terms energy: -414.740817 where: bonds (distance) C4'-P energy: -84.062 bonds (distance) P-C4' energy: -71.211 flat angles C4'-P-C4' energy: -90.145 flat angles P-C4'-P energy: -55.678 tors. eta vs tors. theta energy: -113.645 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1398.302778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.302778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.627624 (E_RNA) where: Base-Base interactions energy: -972.897 where: short stacking energy: -424.411 Base-Backbone interact. energy: -0.373 local terms energy: -425.358205 where: bonds (distance) C4'-P energy: -72.791 bonds (distance) P-C4' energy: -77.563 flat angles C4'-P-C4' energy: -94.458 flat angles P-C4'-P energy: -59.623 tors. eta vs tors. theta energy: -120.923 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1382.397671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.397671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.013368 (E_RNA) where: Base-Base interactions energy: -983.698 where: short stacking energy: -419.980 Base-Backbone interact. energy: -2.371 local terms energy: -396.943970 where: bonds (distance) C4'-P energy: -71.205 bonds (distance) P-C4' energy: -74.785 flat angles C4'-P-C4' energy: -82.886 flat angles P-C4'-P energy: -47.041 tors. eta vs tors. theta energy: -121.026 Dist. restrs. and SS energy: 0.616 (S_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: 46 Temperature: 1.050000 Total energy: -1339.883901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.883901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.611400 (E_RNA) where: Base-Base interactions energy: -957.646 where: short stacking energy: -379.855 Base-Backbone interact. energy: -3.614 local terms energy: -379.352078 where: bonds (distance) C4'-P energy: -74.977 bonds (distance) P-C4' energy: -69.736 flat angles C4'-P-C4' energy: -73.629 flat angles P-C4'-P energy: -53.501 tors. eta vs tors. theta energy: -107.509 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1291.869094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.869094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.439381 (E_RNA) where: Base-Base interactions energy: -909.608 where: short stacking energy: -396.648 Base-Backbone interact. energy: -1.331 local terms energy: -381.500592 where: bonds (distance) C4'-P energy: -56.431 bonds (distance) P-C4' energy: -68.939 flat angles C4'-P-C4' energy: -88.694 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -123.712 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1239.528306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.528306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.087298 (E_RNA) where: Base-Base interactions energy: -891.181 where: short stacking energy: -384.242 Base-Backbone interact. energy: -2.907 local terms energy: -345.998952 where: bonds (distance) C4'-P energy: -59.267 bonds (distance) P-C4' energy: -68.531 flat angles C4'-P-C4' energy: -72.225 flat angles P-C4'-P energy: -44.659 tors. eta vs tors. theta energy: -101.317 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1216.688158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.688158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.798936 (E_RNA) where: Base-Base interactions energy: -882.737 where: short stacking energy: -372.767 Base-Backbone interact. energy: -1.199 local terms energy: -333.863386 where: bonds (distance) C4'-P energy: -50.664 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -76.725 flat angles P-C4'-P energy: -47.016 tors. eta vs tors. theta energy: -104.000 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1120.885541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.885541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.245010 (E_RNA) where: Base-Base interactions energy: -783.697 where: short stacking energy: -330.018 Base-Backbone interact. energy: -2.157 local terms energy: -341.390389 where: bonds (distance) C4'-P energy: -63.832 bonds (distance) P-C4' energy: -65.879 flat angles C4'-P-C4' energy: -77.464 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -94.337 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1108.215675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.215675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.109632 (E_RNA) where: Base-Base interactions energy: -797.523 where: short stacking energy: -328.848 Base-Backbone interact. energy: -1.064 local terms energy: -311.523574 where: bonds (distance) C4'-P energy: -53.906 bonds (distance) P-C4' energy: -57.754 flat angles C4'-P-C4' energy: -67.176 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -92.107 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -961.439871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.439871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.033722 (E_RNA) where: Base-Base interactions energy: -676.077 where: short stacking energy: -266.030 Base-Backbone interact. energy: 1.332 local terms energy: -288.288735 where: bonds (distance) C4'-P energy: -61.982 bonds (distance) P-C4' energy: -70.262 flat angles C4'-P-C4' energy: -67.007 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -61.800 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1453.812674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.812674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.331420 (E_RNA) where: Base-Base interactions energy: -1025.582 where: short stacking energy: -426.905 Base-Backbone interact. energy: -3.588 local terms energy: -425.161141 where: bonds (distance) C4'-P energy: -76.779 bonds (distance) P-C4' energy: -76.111 flat angles C4'-P-C4' energy: -94.641 flat angles P-C4'-P energy: -54.878 tors. eta vs tors. theta energy: -122.753 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1395.404863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.404863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.779310 (E_RNA) where: Base-Base interactions energy: -981.121 where: short stacking energy: -433.277 Base-Backbone interact. energy: -1.840 local terms energy: -412.818170 where: bonds (distance) C4'-P energy: -78.902 bonds (distance) P-C4' energy: -66.893 flat angles C4'-P-C4' energy: -87.275 flat angles P-C4'-P energy: -51.926 tors. eta vs tors. theta energy: -127.823 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1376.768706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.768706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.452505 (E_RNA) where: Base-Base interactions energy: -971.715 where: short stacking energy: -422.135 Base-Backbone interact. energy: 0.897 local terms energy: -406.634647 where: bonds (distance) C4'-P energy: -75.471 bonds (distance) P-C4' energy: -72.887 flat angles C4'-P-C4' energy: -89.186 flat angles P-C4'-P energy: -49.514 tors. eta vs tors. theta energy: -119.577 Dist. restrs. and SS energy: 0.684 (S_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: 47 Temperature: 1.050000 Total energy: -1344.054708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.054708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.582717 (E_RNA) where: Base-Base interactions energy: -973.536 where: short stacking energy: -399.237 Base-Backbone interact. energy: -2.412 local terms energy: -368.634093 where: bonds (distance) C4'-P energy: -70.437 bonds (distance) P-C4' energy: -73.314 flat angles C4'-P-C4' energy: -66.640 flat angles P-C4'-P energy: -49.709 tors. eta vs tors. theta energy: -108.535 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1286.384503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.384503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.008692 (E_RNA) where: Base-Base interactions energy: -908.429 where: short stacking energy: -389.969 Base-Backbone interact. energy: -0.219 local terms energy: -378.360297 where: bonds (distance) C4'-P energy: -68.305 bonds (distance) P-C4' energy: -69.324 flat angles C4'-P-C4' energy: -75.733 flat angles P-C4'-P energy: -47.664 tors. eta vs tors. theta energy: -117.334 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1247.812827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.812827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.907366 (E_RNA) where: Base-Base interactions energy: -908.042 where: short stacking energy: -370.723 Base-Backbone interact. energy: -0.595 local terms energy: -340.270888 where: bonds (distance) C4'-P energy: -61.309 bonds (distance) P-C4' energy: -65.919 flat angles C4'-P-C4' energy: -68.968 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -101.658 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1203.847910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.847910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.639150 (E_RNA) where: Base-Base interactions energy: -857.081 where: short stacking energy: -351.482 Base-Backbone interact. energy: 0.422 local terms energy: -347.979905 where: bonds (distance) C4'-P energy: -59.802 bonds (distance) P-C4' energy: -62.245 flat angles C4'-P-C4' energy: -72.165 flat angles P-C4'-P energy: -46.098 tors. eta vs tors. theta energy: -107.670 Dist. restrs. and SS energy: 0.791 (S_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: 47 Temperature: 1.250000 Total energy: -1125.291464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.291464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.646402 (E_RNA) where: Base-Base interactions energy: -786.004 where: short stacking energy: -336.408 Base-Backbone interact. energy: 2.801 local terms energy: -345.443192 where: bonds (distance) C4'-P energy: -68.740 bonds (distance) P-C4' energy: -58.833 flat angles C4'-P-C4' energy: -76.690 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -97.117 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1085.087054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.087054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.892537 (E_RNA) where: Base-Base interactions energy: -762.080 where: short stacking energy: -314.167 Base-Backbone interact. energy: -0.839 local terms energy: -325.973255 where: bonds (distance) C4'-P energy: -55.738 bonds (distance) P-C4' energy: -62.458 flat angles C4'-P-C4' energy: -81.954 flat angles P-C4'-P energy: -48.231 tors. eta vs tors. theta energy: -77.592 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -974.909949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.909949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.981691 (E_RNA) where: Base-Base interactions energy: -683.009 where: short stacking energy: -268.573 Base-Backbone interact. energy: 3.099 local terms energy: -296.071048 where: bonds (distance) C4'-P energy: -57.973 bonds (distance) P-C4' energy: -55.859 flat angles C4'-P-C4' energy: -62.744 flat angles P-C4'-P energy: -46.521 tors. eta vs tors. theta energy: -72.974 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1420.282082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.282082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.704800 (E_RNA) where: Base-Base interactions energy: -997.413 where: short stacking energy: -438.907 Base-Backbone interact. energy: -2.331 local terms energy: -420.960292 where: bonds (distance) C4'-P energy: -79.781 bonds (distance) P-C4' energy: -77.326 flat angles C4'-P-C4' energy: -89.230 flat angles P-C4'-P energy: -56.123 tors. eta vs tors. theta energy: -118.501 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1437.031904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.031904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.318369 (E_RNA) where: Base-Base interactions energy: -998.285 where: short stacking energy: -445.926 Base-Backbone interact. energy: -1.740 local terms energy: -437.292592 where: bonds (distance) C4'-P energy: -74.273 bonds (distance) P-C4' energy: -78.506 flat angles C4'-P-C4' energy: -87.339 flat angles P-C4'-P energy: -58.172 tors. eta vs tors. theta energy: -139.003 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1354.156886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.156886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.468887 (E_RNA) where: Base-Base interactions energy: -975.676 where: short stacking energy: -413.990 Base-Backbone interact. energy: -1.553 local terms energy: -378.239916 where: bonds (distance) C4'-P energy: -54.868 bonds (distance) P-C4' energy: -71.587 flat angles C4'-P-C4' energy: -84.310 flat angles P-C4'-P energy: -53.383 tors. eta vs tors. theta energy: -114.092 Dist. restrs. and SS energy: 1.312 (S_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: 48 Temperature: 1.050000 Total energy: -1326.117494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.117494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.787913 (E_RNA) where: Base-Base interactions energy: -929.668 where: short stacking energy: -389.032 Base-Backbone interact. energy: -2.286 local terms energy: -394.833515 where: bonds (distance) C4'-P energy: -80.441 bonds (distance) P-C4' energy: -61.094 flat angles C4'-P-C4' energy: -81.868 flat angles P-C4'-P energy: -52.890 tors. eta vs tors. theta energy: -118.541 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1300.766527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.766527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.249485 (E_RNA) where: Base-Base interactions energy: -931.446 where: short stacking energy: -392.326 Base-Backbone interact. energy: -2.479 local terms energy: -367.325219 where: bonds (distance) C4'-P energy: -56.185 bonds (distance) P-C4' energy: -72.007 flat angles C4'-P-C4' energy: -81.519 flat angles P-C4'-P energy: -47.636 tors. eta vs tors. theta energy: -109.979 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1261.994459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.994459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.818131 (E_RNA) where: Base-Base interactions energy: -879.105 where: short stacking energy: -376.485 Base-Backbone interact. energy: -0.928 local terms energy: -382.785007 where: bonds (distance) C4'-P energy: -73.150 bonds (distance) P-C4' energy: -62.255 flat angles C4'-P-C4' energy: -85.686 flat angles P-C4'-P energy: -50.342 tors. eta vs tors. theta energy: -111.351 Dist. restrs. and SS energy: 0.824 (S_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: 48 Temperature: 1.200000 Total energy: -1213.787400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.787400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.718958 (E_RNA) where: Base-Base interactions energy: -863.175 where: short stacking energy: -345.673 Base-Backbone interact. energy: -1.947 local terms energy: -349.597674 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -66.875 flat angles C4'-P-C4' energy: -75.992 flat angles P-C4'-P energy: -51.776 tors. eta vs tors. theta energy: -95.342 Dist. restrs. and SS energy: 0.932 (S_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: 48 Temperature: 1.250000 Total energy: -1152.697545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.697545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.653098 (E_RNA) where: Base-Base interactions energy: -825.739 where: short stacking energy: -353.386 Base-Backbone interact. energy: 0.147 local terms energy: -330.060317 where: bonds (distance) C4'-P energy: -54.251 bonds (distance) P-C4' energy: -69.961 flat angles C4'-P-C4' energy: -72.518 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -93.935 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1108.839820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.839820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.336587 (E_RNA) where: Base-Base interactions energy: -777.712 where: short stacking energy: -323.254 Base-Backbone interact. energy: -1.041 local terms energy: -336.582887 where: bonds (distance) C4'-P energy: -61.512 bonds (distance) P-C4' energy: -74.180 flat angles C4'-P-C4' energy: -72.543 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -93.182 Dist. restrs. and SS energy: 6.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -982.862178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.862178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.968843 (E_RNA) where: Base-Base interactions energy: -688.892 where: short stacking energy: -274.166 Base-Backbone interact. energy: 2.838 local terms energy: -297.915121 where: bonds (distance) C4'-P energy: -57.950 bonds (distance) P-C4' energy: -73.001 flat angles C4'-P-C4' energy: -64.404 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -64.140 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1433.155354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.155354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.581481 (E_RNA) where: Base-Base interactions energy: -1011.116 where: short stacking energy: -422.255 Base-Backbone interact. energy: 0.330 local terms energy: -422.795666 where: bonds (distance) C4'-P energy: -73.452 bonds (distance) P-C4' energy: -83.487 flat angles C4'-P-C4' energy: -87.513 flat angles P-C4'-P energy: -62.493 tors. eta vs tors. theta energy: -115.851 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1370.988827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.988827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.487735 (E_RNA) where: Base-Base interactions energy: -960.788 where: short stacking energy: -403.756 Base-Backbone interact. energy: -0.844 local terms energy: -409.855993 where: bonds (distance) C4'-P energy: -77.011 bonds (distance) P-C4' energy: -88.284 flat angles C4'-P-C4' energy: -84.174 flat angles P-C4'-P energy: -58.104 tors. eta vs tors. theta energy: -102.284 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1394.361224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.361224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.673371 (E_RNA) where: Base-Base interactions energy: -987.258 where: short stacking energy: -424.661 Base-Backbone interact. energy: -0.438 local terms energy: -406.976586 where: bonds (distance) C4'-P energy: -75.997 bonds (distance) P-C4' energy: -75.720 flat angles C4'-P-C4' energy: -81.881 flat angles P-C4'-P energy: -53.836 tors. eta vs tors. theta energy: -119.543 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1320.501361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.501361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.250117 (E_RNA) where: Base-Base interactions energy: -921.342 where: short stacking energy: -394.267 Base-Backbone interact. energy: -1.712 local terms energy: -398.196963 where: bonds (distance) C4'-P energy: -77.441 bonds (distance) P-C4' energy: -68.859 flat angles C4'-P-C4' energy: -91.062 flat angles P-C4'-P energy: -47.355 tors. eta vs tors. theta energy: -113.480 Dist. restrs. and SS energy: 0.749 (S_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: 49 Temperature: 1.100000 Total energy: -1299.216621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.216621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.026194 (E_RNA) where: Base-Base interactions energy: -937.945 where: short stacking energy: -382.102 Base-Backbone interact. energy: -0.736 local terms energy: -361.344493 where: bonds (distance) C4'-P energy: -69.653 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -83.304 flat angles P-C4'-P energy: -51.086 tors. eta vs tors. theta energy: -108.347 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1283.608971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.608971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.438385 (E_RNA) where: Base-Base interactions energy: -900.195 where: short stacking energy: -404.650 Base-Backbone interact. energy: -0.887 local terms energy: -384.356570 where: bonds (distance) C4'-P energy: -66.945 bonds (distance) P-C4' energy: -60.652 flat angles C4'-P-C4' energy: -86.553 flat angles P-C4'-P energy: -54.702 tors. eta vs tors. theta energy: -115.504 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1210.038178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.038178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.847490 (E_RNA) where: Base-Base interactions energy: -857.884 where: short stacking energy: -375.128 Base-Backbone interact. energy: -1.332 local terms energy: -351.631632 where: bonds (distance) C4'-P energy: -65.476 bonds (distance) P-C4' energy: -64.129 flat angles C4'-P-C4' energy: -72.540 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -106.492 Dist. restrs. and SS energy: 0.809 (S_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: 49 Temperature: 1.250000 Total energy: -1164.444719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.444719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.142235 (E_RNA) where: Base-Base interactions energy: -827.429 where: short stacking energy: -336.202 Base-Backbone interact. energy: 1.614 local terms energy: -342.327922 where: bonds (distance) C4'-P energy: -68.398 bonds (distance) P-C4' energy: -60.303 flat angles C4'-P-C4' energy: -72.005 flat angles P-C4'-P energy: -47.692 tors. eta vs tors. theta energy: -93.930 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1051.719082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.719082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.253516 (E_RNA) where: Base-Base interactions energy: -746.837 where: short stacking energy: -301.650 Base-Backbone interact. energy: 2.085 local terms energy: -310.501586 where: bonds (distance) C4'-P energy: -54.652 bonds (distance) P-C4' energy: -64.762 flat angles C4'-P-C4' energy: -71.856 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -80.171 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -934.427128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.427128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.289090 (E_RNA) where: Base-Base interactions energy: -654.167 where: short stacking energy: -275.604 Base-Backbone interact. energy: 1.143 local terms energy: -286.264964 where: bonds (distance) C4'-P energy: -66.166 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -69.945 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -67.689 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1425.050086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.050086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.774904 (E_RNA) where: Base-Base interactions energy: -993.676 where: short stacking energy: -426.909 Base-Backbone interact. energy: -0.104 local terms energy: -431.995231 where: bonds (distance) C4'-P energy: -84.094 bonds (distance) P-C4' energy: -81.581 flat angles C4'-P-C4' energy: -86.856 flat angles P-C4'-P energy: -61.673 tors. eta vs tors. theta energy: -117.791 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1355.937794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.937794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.522022 (E_RNA) where: Base-Base interactions energy: -961.240 where: short stacking energy: -402.350 Base-Backbone interact. energy: -0.821 local terms energy: -394.461280 where: bonds (distance) C4'-P energy: -63.633 bonds (distance) P-C4' energy: -79.769 flat angles C4'-P-C4' energy: -83.038 flat angles P-C4'-P energy: -60.219 tors. eta vs tors. theta energy: -107.803 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1390.396590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.396590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.055942 (E_RNA) where: Base-Base interactions energy: -980.846 where: short stacking energy: -433.841 Base-Backbone interact. energy: -0.791 local terms energy: -409.418928 where: bonds (distance) C4'-P energy: -67.011 bonds (distance) P-C4' energy: -64.548 flat angles C4'-P-C4' energy: -85.656 flat angles P-C4'-P energy: -66.783 tors. eta vs tors. theta energy: -125.422 Dist. restrs. and SS energy: 0.659 (S_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: 50 Temperature: 1.050000 Total energy: -1336.499048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.499048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.977542 (E_RNA) where: Base-Base interactions energy: -935.294 where: short stacking energy: -401.797 Base-Backbone interact. energy: -0.800 local terms energy: -401.882741 where: bonds (distance) C4'-P energy: -59.111 bonds (distance) P-C4' energy: -72.024 flat angles C4'-P-C4' energy: -86.555 flat angles P-C4'-P energy: -60.528 tors. eta vs tors. theta energy: -123.665 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1316.883740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.883740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.646092 (E_RNA) where: Base-Base interactions energy: -928.433 where: short stacking energy: -386.760 Base-Backbone interact. energy: 0.984 local terms energy: -391.196835 where: bonds (distance) C4'-P energy: -65.711 bonds (distance) P-C4' energy: -79.391 flat angles C4'-P-C4' energy: -80.972 flat angles P-C4'-P energy: -49.303 tors. eta vs tors. theta energy: -115.819 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1273.021180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.021180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.409024 (E_RNA) where: Base-Base interactions energy: -902.218 where: short stacking energy: -389.425 Base-Backbone interact. energy: -2.300 local terms energy: -369.890998 where: bonds (distance) C4'-P energy: -68.622 bonds (distance) P-C4' energy: -65.317 flat angles C4'-P-C4' energy: -85.950 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -113.082 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1179.695661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.695661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.716256 (E_RNA) where: Base-Base interactions energy: -821.641 where: short stacking energy: -346.934 Base-Backbone interact. energy: -1.531 local terms energy: -357.544654 where: bonds (distance) C4'-P energy: -66.612 bonds (distance) P-C4' energy: -62.720 flat angles C4'-P-C4' energy: -72.167 flat angles P-C4'-P energy: -48.715 tors. eta vs tors. theta energy: -107.331 Dist. restrs. and SS energy: 1.021 (S_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: 50 Temperature: 1.250000 Total energy: -1143.532156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.532156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.433079 (E_RNA) where: Base-Base interactions energy: -817.515 where: short stacking energy: -311.889 Base-Backbone interact. energy: 0.351 local terms energy: -329.268824 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -70.889 flat angles C4'-P-C4' energy: -72.697 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -94.154 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1030.981045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.981045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.051502 (E_RNA) where: Base-Base interactions energy: -732.132 where: short stacking energy: -276.480 Base-Backbone interact. energy: -1.203 local terms energy: -303.716491 where: bonds (distance) C4'-P energy: -62.303 bonds (distance) P-C4' energy: -58.889 flat angles C4'-P-C4' energy: -66.771 flat angles P-C4'-P energy: -47.227 tors. eta vs tors. theta energy: -68.526 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1010.619404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.619404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.069453 (E_RNA) where: Base-Base interactions energy: -715.261 where: short stacking energy: -290.494 Base-Backbone interact. energy: -0.592 local terms energy: -296.216443 where: bonds (distance) C4'-P energy: -63.370 bonds (distance) P-C4' energy: -63.630 flat angles C4'-P-C4' energy: -58.474 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -68.489 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1430.362204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.362204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.860736 (E_RNA) where: Base-Base interactions energy: -1015.479 where: short stacking energy: -428.833 Base-Backbone interact. energy: -1.738 local terms energy: -413.644400 where: bonds (distance) C4'-P energy: -65.234 bonds (distance) P-C4' energy: -75.789 flat angles C4'-P-C4' energy: -95.007 flat angles P-C4'-P energy: -52.115 tors. eta vs tors. theta energy: -125.499 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1384.098254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.098254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.563240 (E_RNA) where: Base-Base interactions energy: -975.799 where: short stacking energy: -431.887 Base-Backbone interact. energy: -0.200 local terms energy: -408.563929 where: bonds (distance) C4'-P energy: -74.899 bonds (distance) P-C4' energy: -73.001 flat angles C4'-P-C4' energy: -85.995 flat angles P-C4'-P energy: -52.247 tors. eta vs tors. theta energy: -122.422 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1347.109865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.109865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.691580 (E_RNA) where: Base-Base interactions energy: -939.808 where: short stacking energy: -390.206 Base-Backbone interact. energy: -0.975 local terms energy: -406.909218 where: bonds (distance) C4'-P energy: -80.058 bonds (distance) P-C4' energy: -70.034 flat angles C4'-P-C4' energy: -90.143 flat angles P-C4'-P energy: -49.892 tors. eta vs tors. theta energy: -116.782 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. 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: -1326.296366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.296366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.582173 (E_RNA) where: Base-Base interactions energy: -948.240 where: short stacking energy: -404.520 Base-Backbone interact. energy: -2.528 local terms energy: -375.813998 where: bonds (distance) C4'-P energy: -68.835 bonds (distance) P-C4' energy: -75.644 flat angles C4'-P-C4' energy: -71.326 flat angles P-C4'-P energy: -48.177 tors. eta vs tors. theta energy: -111.833 Dist. restrs. and SS energy: 0.286 (S_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: 51 Temperature: 1.100000 Total energy: -1337.238149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.238149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.857790 (E_RNA) where: Base-Base interactions energy: -948.974 where: short stacking energy: -404.137 Base-Backbone interact. energy: 0.132 local terms energy: -389.015936 where: bonds (distance) C4'-P energy: -62.347 bonds (distance) P-C4' energy: -67.779 flat angles C4'-P-C4' energy: -91.447 flat angles P-C4'-P energy: -46.754 tors. eta vs tors. theta energy: -120.690 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1238.582152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.582152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.737389 (E_RNA) where: Base-Base interactions energy: -890.544 where: short stacking energy: -351.396 Base-Backbone interact. energy: -0.802 local terms energy: -348.391198 where: bonds (distance) C4'-P energy: -69.517 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -77.772 flat angles P-C4'-P energy: -45.710 tors. eta vs tors. theta energy: -101.451 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1210.357957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.357957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.820672 (E_RNA) where: Base-Base interactions energy: -871.077 where: short stacking energy: -354.224 Base-Backbone interact. energy: -2.132 local terms energy: -338.611066 where: bonds (distance) C4'-P energy: -61.247 bonds (distance) P-C4' energy: -52.574 flat angles C4'-P-C4' energy: -76.986 flat angles P-C4'-P energy: -54.364 tors. eta vs tors. theta energy: -93.439 Dist. restrs. and SS energy: 1.463 (S_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: 51 Temperature: 1.250000 Total energy: -1120.339937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.339937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.241716 (E_RNA) where: Base-Base interactions energy: -781.317 where: short stacking energy: -323.834 Base-Backbone interact. energy: -0.880 local terms energy: -339.044796 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -58.234 flat angles C4'-P-C4' energy: -70.812 flat angles P-C4'-P energy: -49.066 tors. eta vs tors. theta energy: -99.723 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1016.571947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.571947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.092217 (E_RNA) where: Base-Base interactions energy: -727.523 where: short stacking energy: -298.409 Base-Backbone interact. energy: 5.341 local terms energy: -296.910637 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -59.868 flat angles C4'-P-C4' energy: -76.452 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -70.377 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1021.011244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.011244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.186732 (E_RNA) where: Base-Base interactions energy: -704.459 where: short stacking energy: -276.856 Base-Backbone interact. energy: -0.665 local terms energy: -318.062892 where: bonds (distance) C4'-P energy: -71.412 bonds (distance) P-C4' energy: -57.718 flat angles C4'-P-C4' energy: -75.681 flat angles P-C4'-P energy: -45.162 tors. eta vs tors. theta energy: -68.091 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1447.792964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.792964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.674900 (E_RNA) where: Base-Base interactions energy: -1025.682 where: short stacking energy: -431.575 Base-Backbone interact. energy: -0.334 local terms energy: -422.658653 where: bonds (distance) C4'-P energy: -79.715 bonds (distance) P-C4' energy: -70.411 flat angles C4'-P-C4' energy: -85.856 flat angles P-C4'-P energy: -65.229 tors. eta vs tors. theta energy: -121.447 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1414.230895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.230895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.744600 (E_RNA) where: Base-Base interactions energy: -982.693 where: short stacking energy: -420.560 Base-Backbone interact. energy: -1.128 local terms energy: -430.923375 where: bonds (distance) C4'-P energy: -68.175 bonds (distance) P-C4' energy: -81.969 flat angles C4'-P-C4' energy: -96.161 flat angles P-C4'-P energy: -65.222 tors. eta vs tors. theta energy: -119.396 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1352.632116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.632116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.523661 (E_RNA) where: Base-Base interactions energy: -941.658 where: short stacking energy: -392.623 Base-Backbone interact. energy: 1.274 local terms energy: -413.140369 where: bonds (distance) C4'-P energy: -72.100 bonds (distance) P-C4' energy: -78.062 flat angles C4'-P-C4' energy: -86.366 flat angles P-C4'-P energy: -63.493 tors. eta vs tors. theta energy: -113.119 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. 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: -1336.135876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.135876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.872470 (E_RNA) where: Base-Base interactions energy: -947.737 where: short stacking energy: -398.141 Base-Backbone interact. energy: 2.202 local terms energy: -392.337449 where: bonds (distance) C4'-P energy: -71.448 bonds (distance) P-C4' energy: -72.231 flat angles C4'-P-C4' energy: -81.651 flat angles P-C4'-P energy: -53.807 tors. eta vs tors. theta energy: -113.202 Dist. restrs. and SS energy: 1.737 (S_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: 52 Temperature: 1.100000 Total energy: -1307.050980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.050980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.132203 (E_RNA) where: Base-Base interactions energy: -938.599 where: short stacking energy: -386.854 Base-Backbone interact. energy: -1.063 local terms energy: -368.469894 where: bonds (distance) C4'-P energy: -60.254 bonds (distance) P-C4' energy: -59.999 flat angles C4'-P-C4' energy: -75.701 flat angles P-C4'-P energy: -60.031 tors. eta vs tors. theta energy: -112.486 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1224.952061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.952061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.220209 (E_RNA) where: Base-Base interactions energy: -903.626 where: short stacking energy: -353.811 Base-Backbone interact. energy: -1.857 local terms energy: -319.737617 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -61.946 flat angles C4'-P-C4' energy: -70.963 flat angles P-C4'-P energy: -47.833 tors. eta vs tors. theta energy: -92.365 Dist. restrs. and SS energy: 0.268 (S_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: 52 Temperature: 1.200000 Total energy: -1140.287583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.287583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.783095 (E_RNA) where: Base-Base interactions energy: -801.949 where: short stacking energy: -331.664 Base-Backbone interact. energy: 0.151 local terms energy: -339.985104 where: bonds (distance) C4'-P energy: -64.850 bonds (distance) P-C4' energy: -59.511 flat angles C4'-P-C4' energy: -76.724 flat angles P-C4'-P energy: -46.450 tors. eta vs tors. theta energy: -92.451 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1207.801422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.801422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.141949 (E_RNA) where: Base-Base interactions energy: -847.224 where: short stacking energy: -351.934 Base-Backbone interact. energy: -2.241 local terms energy: -362.676613 where: bonds (distance) C4'-P energy: -68.950 bonds (distance) P-C4' energy: -74.001 flat angles C4'-P-C4' energy: -73.023 flat angles P-C4'-P energy: -49.685 tors. eta vs tors. theta energy: -97.017 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1092.284229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.284229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.444266 (E_RNA) where: Base-Base interactions energy: -778.062 where: short stacking energy: -341.492 Base-Backbone interact. energy: 3.750 local terms energy: -320.132322 where: bonds (distance) C4'-P energy: -52.866 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -67.614 flat angles P-C4'-P energy: -61.918 tors. eta vs tors. theta energy: -85.450 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -994.202331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.202331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.473698 (E_RNA) where: Base-Base interactions energy: -691.138 where: short stacking energy: -281.723 Base-Backbone interact. energy: -0.455 local terms energy: -304.880125 where: bonds (distance) C4'-P energy: -57.613 bonds (distance) P-C4' energy: -57.396 flat angles C4'-P-C4' energy: -74.505 flat angles P-C4'-P energy: -43.908 tors. eta vs tors. theta energy: -71.458 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1456.744766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.744766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.173763 (E_RNA) where: Base-Base interactions energy: -1015.788 where: short stacking energy: -430.428 Base-Backbone interact. energy: -1.113 local terms energy: -440.273021 where: bonds (distance) C4'-P energy: -74.573 bonds (distance) P-C4' energy: -85.366 flat angles C4'-P-C4' energy: -89.013 flat angles P-C4'-P energy: -66.587 tors. eta vs tors. theta energy: -124.733 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1407.938496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.938496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.294252 (E_RNA) where: Base-Base interactions energy: -989.736 where: short stacking energy: -413.006 Base-Backbone interact. energy: -0.520 local terms energy: -418.038435 where: bonds (distance) C4'-P energy: -72.462 bonds (distance) P-C4' energy: -78.144 flat angles C4'-P-C4' energy: -88.312 flat angles P-C4'-P energy: -57.242 tors. eta vs tors. theta energy: -121.879 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1349.162091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.162091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.927702 (E_RNA) where: Base-Base interactions energy: -964.162 where: short stacking energy: -397.906 Base-Backbone interact. energy: -2.203 local terms energy: -383.562173 where: bonds (distance) C4'-P energy: -67.936 bonds (distance) P-C4' energy: -68.094 flat angles C4'-P-C4' energy: -80.608 flat angles P-C4'-P energy: -58.213 tors. eta vs tors. theta energy: -108.711 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. 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: -1363.881871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.881871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.391921 (E_RNA) where: Base-Base interactions energy: -985.452 where: short stacking energy: -425.992 Base-Backbone interact. energy: -0.744 local terms energy: -379.196298 where: bonds (distance) C4'-P energy: -65.401 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -84.255 flat angles P-C4'-P energy: -53.778 tors. eta vs tors. theta energy: -125.419 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1293.965708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.965708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.731397 (E_RNA) where: Base-Base interactions energy: -908.538 where: short stacking energy: -371.270 Base-Backbone interact. energy: 0.698 local terms energy: -386.890990 where: bonds (distance) C4'-P energy: -63.215 bonds (distance) P-C4' energy: -63.354 flat angles C4'-P-C4' energy: -85.866 flat angles P-C4'-P energy: -60.379 tors. eta vs tors. theta energy: -114.077 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1215.275583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.275583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.440694 (E_RNA) where: Base-Base interactions energy: -867.063 where: short stacking energy: -356.719 Base-Backbone interact. energy: -3.232 local terms energy: -346.145537 where: bonds (distance) C4'-P energy: -58.853 bonds (distance) P-C4' energy: -65.424 flat angles C4'-P-C4' energy: -77.867 flat angles P-C4'-P energy: -51.176 tors. eta vs tors. theta energy: -92.826 Dist. restrs. and SS energy: 1.165 (S_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: 53 Temperature: 1.200000 Total energy: -1133.798972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.798972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.263103 (E_RNA) where: Base-Base interactions energy: -811.473 where: short stacking energy: -345.083 Base-Backbone interact. energy: -1.702 local terms energy: -322.088513 where: bonds (distance) C4'-P energy: -56.803 bonds (distance) P-C4' energy: -64.684 flat angles C4'-P-C4' energy: -69.953 flat angles P-C4'-P energy: -42.336 tors. eta vs tors. theta energy: -88.313 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1162.720235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.720235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.719078 (E_RNA) where: Base-Base interactions energy: -824.039 where: short stacking energy: -337.910 Base-Backbone interact. energy: -4.096 local terms energy: -335.583751 where: bonds (distance) C4'-P energy: -69.003 bonds (distance) P-C4' energy: -66.989 flat angles C4'-P-C4' energy: -70.197 flat angles P-C4'-P energy: -36.659 tors. eta vs tors. theta energy: -92.736 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1061.365023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.365023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.462365 (E_RNA) where: Base-Base interactions energy: -759.498 where: short stacking energy: -302.271 Base-Backbone interact. energy: -2.748 local terms energy: -300.216488 where: bonds (distance) C4'-P energy: -55.389 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -75.497 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -79.247 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1003.579478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.579478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.413223 (E_RNA) where: Base-Base interactions energy: -682.398 where: short stacking energy: -292.641 Base-Backbone interact. energy: -2.682 local terms energy: -326.333295 where: bonds (distance) C4'-P energy: -64.605 bonds (distance) P-C4' energy: -68.948 flat angles C4'-P-C4' energy: -76.172 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -78.999 Dist. restrs. and SS energy: 7.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1435.268867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.268867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.961832 (E_RNA) where: Base-Base interactions energy: -1018.591 where: short stacking energy: -443.535 Base-Backbone interact. energy: -2.073 local terms energy: -415.298192 where: bonds (distance) C4'-P energy: -77.902 bonds (distance) P-C4' energy: -76.558 flat angles C4'-P-C4' energy: -86.404 flat angles P-C4'-P energy: -53.045 tors. eta vs tors. theta energy: -121.390 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1399.824630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.824630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.787169 (E_RNA) where: Base-Base interactions energy: -978.491 where: short stacking energy: -439.416 Base-Backbone interact. energy: -1.151 local terms energy: -421.144721 where: bonds (distance) C4'-P energy: -74.780 bonds (distance) P-C4' energy: -84.978 flat angles C4'-P-C4' energy: -81.185 flat angles P-C4'-P energy: -54.641 tors. eta vs tors. theta energy: -125.561 Dist. restrs. and SS energy: 0.963 (S_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: 54 Temperature: 1.000000 Total energy: -1370.243352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.243352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.790948 (E_RNA) where: Base-Base interactions energy: -961.411 where: short stacking energy: -414.880 Base-Backbone interact. energy: 0.404 local terms energy: -411.784813 where: bonds (distance) C4'-P energy: -72.299 bonds (distance) P-C4' energy: -70.978 flat angles C4'-P-C4' energy: -87.006 flat angles P-C4'-P energy: -56.551 tors. eta vs tors. theta energy: -124.951 Dist. restrs. and SS energy: 2.548 (S_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: 54 Temperature: 1.050000 Total energy: -1334.327674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.327674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.989333 (E_RNA) where: Base-Base interactions energy: -931.975 where: short stacking energy: -411.221 Base-Backbone interact. energy: -1.765 local terms energy: -401.248919 where: bonds (distance) C4'-P energy: -69.348 bonds (distance) P-C4' energy: -77.042 flat angles C4'-P-C4' energy: -85.906 flat angles P-C4'-P energy: -52.827 tors. eta vs tors. theta energy: -116.127 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1305.246203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.246203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.620456 (E_RNA) where: Base-Base interactions energy: -933.766 where: short stacking energy: -372.980 Base-Backbone interact. energy: 1.471 local terms energy: -373.324897 where: bonds (distance) C4'-P energy: -62.077 bonds (distance) P-C4' energy: -72.212 flat angles C4'-P-C4' energy: -82.109 flat angles P-C4'-P energy: -53.392 tors. eta vs tors. theta energy: -103.535 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1237.420262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.420262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.932331 (E_RNA) where: Base-Base interactions energy: -886.525 where: short stacking energy: -366.940 Base-Backbone interact. energy: -0.036 local terms energy: -351.371408 where: bonds (distance) C4'-P energy: -64.155 bonds (distance) P-C4' energy: -58.699 flat angles C4'-P-C4' energy: -75.205 flat angles P-C4'-P energy: -53.523 tors. eta vs tors. theta energy: -99.789 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1182.346084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.346084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.376092 (E_RNA) where: Base-Base interactions energy: -830.047 where: short stacking energy: -369.453 Base-Backbone interact. energy: -0.190 local terms energy: -354.138800 where: bonds (distance) C4'-P energy: -67.402 bonds (distance) P-C4' energy: -61.474 flat angles C4'-P-C4' energy: -80.920 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -103.317 Dist. restrs. and SS energy: 2.030 (S_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: 54 Temperature: 1.250000 Total energy: -1150.736123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.736123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.470348 (E_RNA) where: Base-Base interactions energy: -816.152 where: short stacking energy: -325.762 Base-Backbone interact. energy: -1.149 local terms energy: -334.169960 where: bonds (distance) C4'-P energy: -60.806 bonds (distance) P-C4' energy: -59.071 flat angles C4'-P-C4' energy: -70.092 flat angles P-C4'-P energy: -47.153 tors. eta vs tors. theta energy: -97.047 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1063.655472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.655472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.607192 (E_RNA) where: Base-Base interactions energy: -762.375 where: short stacking energy: -315.316 Base-Backbone interact. energy: -0.913 local terms energy: -305.319489 where: bonds (distance) C4'-P energy: -55.472 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -67.123 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -94.245 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -918.122811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.122811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.936975 (E_RNA) where: Base-Base interactions energy: -645.785 where: short stacking energy: -254.610 Base-Backbone interact. energy: 8.042 local terms energy: -282.194474 where: bonds (distance) C4'-P energy: -58.560 bonds (distance) P-C4' energy: -66.357 flat angles C4'-P-C4' energy: -63.699 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -56.137 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1436.842064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.842064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.630825 (E_RNA) where: Base-Base interactions energy: -995.220 where: short stacking energy: -423.861 Base-Backbone interact. energy: -3.146 local terms energy: -439.264877 where: bonds (distance) C4'-P energy: -83.940 bonds (distance) P-C4' energy: -75.941 flat angles C4'-P-C4' energy: -97.504 flat angles P-C4'-P energy: -58.517 tors. eta vs tors. theta energy: -123.362 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1412.426261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.426261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.693628 (E_RNA) where: Base-Base interactions energy: -999.282 where: short stacking energy: -438.600 Base-Backbone interact. energy: -1.224 local terms energy: -412.187753 where: bonds (distance) C4'-P energy: -71.086 bonds (distance) P-C4' energy: -77.356 flat angles C4'-P-C4' energy: -81.921 flat angles P-C4'-P energy: -56.187 tors. eta vs tors. theta energy: -125.638 Dist. restrs. and SS energy: 0.267 (S_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: 55 Temperature: 1.000000 Total energy: -1387.065338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.065338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.951261 (E_RNA) where: Base-Base interactions energy: -985.411 where: short stacking energy: -424.896 Base-Backbone interact. energy: -1.325 local terms energy: -402.214717 where: bonds (distance) C4'-P energy: -63.065 bonds (distance) P-C4' energy: -77.254 flat angles C4'-P-C4' energy: -74.658 flat angles P-C4'-P energy: -64.090 tors. eta vs tors. theta energy: -123.148 Dist. restrs. and SS energy: 1.886 (S_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: 55 Temperature: 1.050000 Total energy: -1333.131830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.131830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.733175 (E_RNA) where: Base-Base interactions energy: -953.542 where: short stacking energy: -403.296 Base-Backbone interact. energy: -1.075 local terms energy: -380.115746 where: bonds (distance) C4'-P energy: -66.138 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -90.576 flat angles P-C4'-P energy: -60.009 tors. eta vs tors. theta energy: -113.333 Dist. restrs. and SS energy: 1.601 (S_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: 55 Temperature: 1.100000 Total energy: -1293.661312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.661312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.328211 (E_RNA) where: Base-Base interactions energy: -914.735 where: short stacking energy: -378.731 Base-Backbone interact. energy: -2.440 local terms energy: -377.153631 where: bonds (distance) C4'-P energy: -56.434 bonds (distance) P-C4' energy: -78.146 flat angles C4'-P-C4' energy: -85.624 flat angles P-C4'-P energy: -46.323 tors. eta vs tors. theta energy: -110.627 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1254.074954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.074954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.540275 (E_RNA) where: Base-Base interactions energy: -894.675 where: short stacking energy: -378.315 Base-Backbone interact. energy: -0.008 local terms energy: -359.856811 where: bonds (distance) C4'-P energy: -58.814 bonds (distance) P-C4' energy: -67.133 flat angles C4'-P-C4' energy: -72.669 flat angles P-C4'-P energy: -44.657 tors. eta vs tors. theta energy: -116.583 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1193.455078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.455078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.190232 (E_RNA) where: Base-Base interactions energy: -857.826 where: short stacking energy: -342.162 Base-Backbone interact. energy: -1.630 local terms energy: -334.734909 where: bonds (distance) C4'-P energy: -57.547 bonds (distance) P-C4' energy: -63.996 flat angles C4'-P-C4' energy: -73.364 flat angles P-C4'-P energy: -46.765 tors. eta vs tors. theta energy: -93.064 Dist. restrs. and SS energy: 0.735 (S_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: 55 Temperature: 1.250000 Total energy: -1162.930116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.930116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.928098 (E_RNA) where: Base-Base interactions energy: -819.227 where: short stacking energy: -351.735 Base-Backbone interact. energy: -0.624 local terms energy: -345.076693 where: bonds (distance) C4'-P energy: -71.859 bonds (distance) P-C4' energy: -57.773 flat angles C4'-P-C4' energy: -66.661 flat angles P-C4'-P energy: -43.410 tors. eta vs tors. theta energy: -105.373 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1046.116188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.116188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.037392 (E_RNA) where: Base-Base interactions energy: -766.176 where: short stacking energy: -322.935 Base-Backbone interact. energy: 2.969 local terms energy: -294.830542 where: bonds (distance) C4'-P energy: -52.442 bonds (distance) P-C4' energy: -61.322 flat angles C4'-P-C4' energy: -58.155 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -87.604 Dist. restrs. and SS energy: 11.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -917.563143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.563143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.855608 (E_RNA) where: Base-Base interactions energy: -630.888 where: short stacking energy: -267.736 Base-Backbone interact. energy: -2.273 local terms energy: -285.693914 where: bonds (distance) C4'-P energy: -52.536 bonds (distance) P-C4' energy: -63.173 flat angles C4'-P-C4' energy: -77.984 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -61.019 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1420.867944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.867944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.415843 (E_RNA) where: Base-Base interactions energy: -1006.877 where: short stacking energy: -428.857 Base-Backbone interact. energy: 0.277 local terms energy: -414.815273 where: bonds (distance) C4'-P energy: -73.468 bonds (distance) P-C4' energy: -78.714 flat angles C4'-P-C4' energy: -83.949 flat angles P-C4'-P energy: -54.685 tors. eta vs tors. theta energy: -123.999 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1395.811118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.811118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.185038 (E_RNA) where: Base-Base interactions energy: -978.674 where: short stacking energy: -440.245 Base-Backbone interact. energy: -1.045 local terms energy: -416.465859 where: bonds (distance) C4'-P energy: -68.648 bonds (distance) P-C4' energy: -76.772 flat angles C4'-P-C4' energy: -94.365 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -134.568 Dist. restrs. and SS energy: 0.374 (S_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: 56 Temperature: 1.000000 Total energy: -1371.611260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.611260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.746054 (E_RNA) where: Base-Base interactions energy: -972.283 where: short stacking energy: -426.219 Base-Backbone interact. energy: -0.097 local terms energy: -404.366318 where: bonds (distance) C4'-P energy: -69.276 bonds (distance) P-C4' energy: -68.974 flat angles C4'-P-C4' energy: -81.543 flat angles P-C4'-P energy: -56.025 tors. eta vs tors. theta energy: -128.549 Dist. restrs. and SS energy: 5.135 (S_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: 56 Temperature: 1.050000 Total energy: -1329.804058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.804058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.182960 (E_RNA) where: Base-Base interactions energy: -949.112 where: short stacking energy: -396.951 Base-Backbone interact. energy: -0.350 local terms energy: -380.721382 where: bonds (distance) C4'-P energy: -70.978 bonds (distance) P-C4' energy: -66.364 flat angles C4'-P-C4' energy: -85.152 flat angles P-C4'-P energy: -46.020 tors. eta vs tors. theta energy: -112.208 Dist. restrs. and SS energy: 0.379 (S_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: -1294.348090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.348090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.590044 (E_RNA) where: Base-Base interactions energy: -919.361 where: short stacking energy: -387.110 Base-Backbone interact. energy: -1.683 local terms energy: -373.545976 where: bonds (distance) C4'-P energy: -67.815 bonds (distance) P-C4' energy: -60.294 flat angles C4'-P-C4' energy: -76.992 flat angles P-C4'-P energy: -55.072 tors. eta vs tors. theta energy: -113.374 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1208.895685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.895685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.732454 (E_RNA) where: Base-Base interactions energy: -863.336 where: short stacking energy: -368.524 Base-Backbone interact. energy: 0.380 local terms energy: -346.776590 where: bonds (distance) C4'-P energy: -56.080 bonds (distance) P-C4' energy: -65.892 flat angles C4'-P-C4' energy: -67.605 flat angles P-C4'-P energy: -52.409 tors. eta vs tors. theta energy: -104.791 Dist. restrs. and SS energy: 0.837 (S_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: 56 Temperature: 1.200000 Total energy: -1194.989490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.989490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.889559 (E_RNA) where: Base-Base interactions energy: -836.286 where: short stacking energy: -350.664 Base-Backbone interact. energy: -0.820 local terms energy: -358.783685 where: bonds (distance) C4'-P energy: -64.532 bonds (distance) P-C4' energy: -76.569 flat angles C4'-P-C4' energy: -62.616 flat angles P-C4'-P energy: -54.750 tors. eta vs tors. theta energy: -100.316 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1145.992027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.992027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.330389 (E_RNA) where: Base-Base interactions energy: -791.801 where: short stacking energy: -338.283 Base-Backbone interact. energy: -1.321 local terms energy: -354.209045 where: bonds (distance) C4'-P energy: -62.921 bonds (distance) P-C4' energy: -66.616 flat angles C4'-P-C4' energy: -73.318 flat angles P-C4'-P energy: -53.155 tors. eta vs tors. theta energy: -98.198 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1035.729658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.729658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.350124 (E_RNA) where: Base-Base interactions energy: -736.122 where: short stacking energy: -306.815 Base-Backbone interact. energy: -1.696 local terms energy: -301.532422 where: bonds (distance) C4'-P energy: -67.093 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -65.722 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -87.384 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -954.613475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.613475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.052955 (E_RNA) where: Base-Base interactions energy: -660.866 where: short stacking energy: -268.733 Base-Backbone interact. energy: -1.361 local terms energy: -295.826826 where: bonds (distance) C4'-P energy: -60.684 bonds (distance) P-C4' energy: -68.504 flat angles C4'-P-C4' energy: -58.839 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -66.514 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1446.825357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.825357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.518792 (E_RNA) where: Base-Base interactions energy: -1018.345 where: short stacking energy: -433.035 Base-Backbone interact. energy: -0.989 local terms energy: -428.184350 where: bonds (distance) C4'-P energy: -85.488 bonds (distance) P-C4' energy: -76.083 flat angles C4'-P-C4' energy: -89.512 flat angles P-C4'-P energy: -51.844 tors. eta vs tors. theta energy: -125.256 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1411.699178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.699178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.130528 (E_RNA) where: Base-Base interactions energy: -986.343 where: short stacking energy: -436.500 Base-Backbone interact. energy: -0.635 local terms energy: -425.152444 where: bonds (distance) C4'-P energy: -72.200 bonds (distance) P-C4' energy: -69.732 flat angles C4'-P-C4' energy: -90.817 flat angles P-C4'-P energy: -67.704 tors. eta vs tors. theta energy: -124.700 Dist. restrs. and SS energy: 0.431 (S_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: 57 Temperature: 1.000000 Total energy: -1378.163481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.163481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.384427 (E_RNA) where: Base-Base interactions energy: -970.809 where: short stacking energy: -421.912 Base-Backbone interact. energy: -1.612 local terms energy: -407.963310 where: bonds (distance) C4'-P energy: -63.960 bonds (distance) P-C4' energy: -73.003 flat angles C4'-P-C4' energy: -82.046 flat angles P-C4'-P energy: -61.183 tors. eta vs tors. theta energy: -127.771 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1359.684065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.684065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.379520 (E_RNA) where: Base-Base interactions energy: -955.795 where: short stacking energy: -414.651 Base-Backbone interact. energy: -0.931 local terms energy: -403.653598 where: bonds (distance) C4'-P energy: -74.732 bonds (distance) P-C4' energy: -73.783 flat angles C4'-P-C4' energy: -79.592 flat angles P-C4'-P energy: -47.935 tors. eta vs tors. theta energy: -127.611 Dist. restrs. and SS energy: 0.695 (S_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: -1325.278752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.278752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.255589 (E_RNA) where: Base-Base interactions energy: -934.593 where: short stacking energy: -387.884 Base-Backbone interact. energy: 0.482 local terms energy: -392.144423 where: bonds (distance) C4'-P energy: -69.518 bonds (distance) P-C4' energy: -74.014 flat angles C4'-P-C4' energy: -82.135 flat angles P-C4'-P energy: -47.381 tors. eta vs tors. theta energy: -119.096 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1221.641486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.641486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.238173 (E_RNA) where: Base-Base interactions energy: -881.117 where: short stacking energy: -378.116 Base-Backbone interact. energy: -0.467 local terms energy: -340.653913 where: bonds (distance) C4'-P energy: -62.580 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -85.338 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -97.955 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1200.417580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.417580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.700970 (E_RNA) where: Base-Base interactions energy: -840.702 where: short stacking energy: -378.152 Base-Backbone interact. energy: -1.294 local terms energy: -360.704634 where: bonds (distance) C4'-P energy: -59.388 bonds (distance) P-C4' energy: -72.550 flat angles C4'-P-C4' energy: -81.279 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -110.041 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1146.437957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.437957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.354897 (E_RNA) where: Base-Base interactions energy: -792.602 where: short stacking energy: -320.259 Base-Backbone interact. energy: 0.446 local terms energy: -355.199259 where: bonds (distance) C4'-P energy: -70.368 bonds (distance) P-C4' energy: -69.885 flat angles C4'-P-C4' energy: -74.966 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -100.312 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1025.326173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.326173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.396026 (E_RNA) where: Base-Base interactions energy: -737.484 where: short stacking energy: -308.580 Base-Backbone interact. energy: -0.137 local terms energy: -296.774988 where: bonds (distance) C4'-P energy: -58.981 bonds (distance) P-C4' energy: -63.944 flat angles C4'-P-C4' energy: -68.333 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -75.123 Dist. restrs. and SS energy: 9.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -902.253182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.253182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.910150 (E_RNA) where: Base-Base interactions energy: -630.715 where: short stacking energy: -237.788 Base-Backbone interact. energy: 0.478 local terms energy: -274.673080 where: bonds (distance) C4'-P energy: -57.373 bonds (distance) P-C4' energy: -71.247 flat angles C4'-P-C4' energy: -59.496 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -59.702 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1440.282465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.282465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.965890 (E_RNA) where: Base-Base interactions energy: -996.521 where: short stacking energy: -438.566 Base-Backbone interact. energy: -1.314 local terms energy: -443.131121 where: bonds (distance) C4'-P energy: -79.115 bonds (distance) P-C4' energy: -82.859 flat angles C4'-P-C4' energy: -85.727 flat angles P-C4'-P energy: -68.450 tors. eta vs tors. theta energy: -126.980 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1403.647325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.647325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.115942 (E_RNA) where: Base-Base interactions energy: -976.026 where: short stacking energy: -425.916 Base-Backbone interact. energy: -1.690 local terms energy: -426.399120 where: bonds (distance) C4'-P energy: -69.572 bonds (distance) P-C4' energy: -80.479 flat angles C4'-P-C4' energy: -84.517 flat angles P-C4'-P energy: -59.833 tors. eta vs tors. theta energy: -131.998 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1382.318844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.318844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.927609 (E_RNA) where: Base-Base interactions energy: -970.388 where: short stacking energy: -410.463 Base-Backbone interact. energy: -2.750 local terms energy: -409.790273 where: bonds (distance) C4'-P energy: -66.398 bonds (distance) P-C4' energy: -70.300 flat angles C4'-P-C4' energy: -86.808 flat angles P-C4'-P energy: -57.071 tors. eta vs tors. theta energy: -129.212 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. 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: -1334.335290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.335290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.142203 (E_RNA) where: Base-Base interactions energy: -947.256 where: short stacking energy: -400.262 Base-Backbone interact. energy: -0.274 local terms energy: -388.611698 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -68.774 flat angles C4'-P-C4' energy: -85.401 flat angles P-C4'-P energy: -55.080 tors. eta vs tors. theta energy: -126.092 Dist. restrs. and SS energy: 1.807 (S_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: -1294.335252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.335252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.129248 (E_RNA) where: Base-Base interactions energy: -933.302 where: short stacking energy: -372.875 Base-Backbone interact. energy: -0.491 local terms energy: -361.336211 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -73.737 flat angles C4'-P-C4' energy: -72.524 flat angles P-C4'-P energy: -54.902 tors. eta vs tors. theta energy: -108.440 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1226.679502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.679502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.961266 (E_RNA) where: Base-Base interactions energy: -876.556 where: short stacking energy: -367.538 Base-Backbone interact. energy: -1.091 local terms energy: -351.314427 where: bonds (distance) C4'-P energy: -55.135 bonds (distance) P-C4' energy: -74.456 flat angles C4'-P-C4' energy: -72.417 flat angles P-C4'-P energy: -49.619 tors. eta vs tors. theta energy: -99.688 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1152.338325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.338325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.555232 (E_RNA) where: Base-Base interactions energy: -806.819 where: short stacking energy: -348.161 Base-Backbone interact. energy: -1.189 local terms energy: -349.546478 where: bonds (distance) C4'-P energy: -71.030 bonds (distance) P-C4' energy: -63.331 flat angles C4'-P-C4' energy: -73.026 flat angles P-C4'-P energy: -49.878 tors. eta vs tors. theta energy: -92.282 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1148.673336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.673336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.969148 (E_RNA) where: Base-Base interactions energy: -836.042 where: short stacking energy: -333.588 Base-Backbone interact. energy: -1.029 local terms energy: -311.898135 where: bonds (distance) C4'-P energy: -56.209 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -66.784 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -98.240 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1065.608741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.608741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.163922 (E_RNA) where: Base-Base interactions energy: -749.515 where: short stacking energy: -318.435 Base-Backbone interact. energy: 2.323 local terms energy: -321.971529 where: bonds (distance) C4'-P energy: -57.916 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -78.239 flat angles P-C4'-P energy: -51.008 tors. eta vs tors. theta energy: -84.799 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -928.783855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.783855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.653696 (E_RNA) where: Base-Base interactions energy: -666.636 where: short stacking energy: -268.150 Base-Backbone interact. energy: 16.569 local terms energy: -281.586650 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -56.883 flat angles C4'-P-C4' energy: -69.725 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -64.453 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1428.447120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.447120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.094181 (E_RNA) where: Base-Base interactions energy: -1006.487 where: short stacking energy: -431.533 Base-Backbone interact. energy: 0.723 local terms energy: -423.330714 where: bonds (distance) C4'-P energy: -74.667 bonds (distance) P-C4' energy: -76.802 flat angles C4'-P-C4' energy: -88.629 flat angles P-C4'-P energy: -59.450 tors. eta vs tors. theta energy: -123.783 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. 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: -1411.913188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.913188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.530089 (E_RNA) where: Base-Base interactions energy: -990.713 where: short stacking energy: -428.019 Base-Backbone interact. energy: -1.557 local terms energy: -420.260325 where: bonds (distance) C4'-P energy: -66.788 bonds (distance) P-C4' energy: -77.440 flat angles C4'-P-C4' energy: -88.738 flat angles P-C4'-P energy: -60.689 tors. eta vs tors. theta energy: -126.606 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1386.699324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.699324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.074925 (E_RNA) where: Base-Base interactions energy: -958.899 where: short stacking energy: -419.976 Base-Backbone interact. energy: 1.025 local terms energy: -429.201173 where: bonds (distance) C4'-P energy: -77.504 bonds (distance) P-C4' energy: -74.752 flat angles C4'-P-C4' energy: -88.790 flat angles P-C4'-P energy: -57.493 tors. eta vs tors. theta energy: -130.662 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1329.433287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.433287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.859199 (E_RNA) where: Base-Base interactions energy: -942.862 where: short stacking energy: -403.002 Base-Backbone interact. energy: -2.013 local terms energy: -385.984180 where: bonds (distance) C4'-P energy: -67.288 bonds (distance) P-C4' energy: -72.627 flat angles C4'-P-C4' energy: -76.912 flat angles P-C4'-P energy: -55.175 tors. eta vs tors. theta energy: -113.982 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1269.912388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.912388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.715912 (E_RNA) where: Base-Base interactions energy: -893.761 where: short stacking energy: -377.023 Base-Backbone interact. energy: -0.857 local terms energy: -376.097995 where: bonds (distance) C4'-P energy: -69.751 bonds (distance) P-C4' energy: -75.127 flat angles C4'-P-C4' energy: -76.167 flat angles P-C4'-P energy: -44.234 tors. eta vs tors. theta energy: -110.820 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1235.203918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.203918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.964755 (E_RNA) where: Base-Base interactions energy: -864.420 where: short stacking energy: -368.700 Base-Backbone interact. energy: -2.308 local terms energy: -369.237238 where: bonds (distance) C4'-P energy: -59.920 bonds (distance) P-C4' energy: -58.842 flat angles C4'-P-C4' energy: -83.921 flat angles P-C4'-P energy: -47.756 tors. eta vs tors. theta energy: -118.798 Dist. restrs. and SS energy: 0.761 (S_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: -1153.802476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.802476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.937370 (E_RNA) where: Base-Base interactions energy: -810.162 where: short stacking energy: -337.160 Base-Backbone interact. energy: 0.199 local terms energy: -345.974349 where: bonds (distance) C4'-P energy: -59.310 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -81.055 flat angles P-C4'-P energy: -47.911 tors. eta vs tors. theta energy: -99.190 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1096.112103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.112103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.615266 (E_RNA) where: Base-Base interactions energy: -763.256 where: short stacking energy: -321.805 Base-Backbone interact. energy: -0.265 local terms energy: -338.094006 where: bonds (distance) C4'-P energy: -63.968 bonds (distance) P-C4' energy: -72.421 flat angles C4'-P-C4' energy: -68.021 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -92.256 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. 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: -1098.946658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.946658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.187156 (E_RNA) where: Base-Base interactions energy: -776.850 where: short stacking energy: -318.763 Base-Backbone interact. energy: 0.166 local terms energy: -323.503199 where: bonds (distance) C4'-P energy: -58.334 bonds (distance) P-C4' energy: -56.249 flat angles C4'-P-C4' energy: -71.062 flat angles P-C4'-P energy: -46.025 tors. eta vs tors. theta energy: -91.833 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -972.040436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.040436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.634723 (E_RNA) where: Base-Base interactions energy: -680.299 where: short stacking energy: -280.977 Base-Backbone interact. energy: 0.289 local terms energy: -293.624538 where: bonds (distance) C4'-P energy: -58.304 bonds (distance) P-C4' energy: -57.862 flat angles C4'-P-C4' energy: -75.811 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -63.806 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1441.525700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.525700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.430394 (E_RNA) where: Base-Base interactions energy: -1005.155 where: short stacking energy: -432.406 Base-Backbone interact. energy: 1.068 local terms energy: -438.342550 where: bonds (distance) C4'-P energy: -86.761 bonds (distance) P-C4' energy: -72.758 flat angles C4'-P-C4' energy: -90.475 flat angles P-C4'-P energy: -66.725 tors. eta vs tors. theta energy: -121.624 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1407.384925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.384925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.703741 (E_RNA) where: Base-Base interactions energy: -997.119 where: short stacking energy: -438.628 Base-Backbone interact. energy: -2.327 local terms energy: -409.257035 where: bonds (distance) C4'-P energy: -73.579 bonds (distance) P-C4' energy: -72.119 flat angles C4'-P-C4' energy: -90.537 flat angles P-C4'-P energy: -50.803 tors. eta vs tors. theta energy: -122.219 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1414.755311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.755311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.854233 (E_RNA) where: Base-Base interactions energy: -994.223 where: short stacking energy: -434.351 Base-Backbone interact. energy: -1.846 local terms energy: -418.784314 where: bonds (distance) C4'-P energy: -69.094 bonds (distance) P-C4' energy: -74.083 flat angles C4'-P-C4' energy: -83.435 flat angles P-C4'-P energy: -58.812 tors. eta vs tors. theta energy: -133.361 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1367.969005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.969005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.556951 (E_RNA) where: Base-Base interactions energy: -980.708 where: short stacking energy: -419.072 Base-Backbone interact. energy: -0.627 local terms energy: -387.222588 where: bonds (distance) C4'-P energy: -65.022 bonds (distance) P-C4' energy: -57.447 flat angles C4'-P-C4' energy: -82.751 flat angles P-C4'-P energy: -59.436 tors. eta vs tors. theta energy: -122.566 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1244.521546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.521546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.916323 (E_RNA) where: Base-Base interactions energy: -885.446 where: short stacking energy: -366.144 Base-Backbone interact. energy: -1.688 local terms energy: -358.782347 where: bonds (distance) C4'-P energy: -64.299 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -80.298 flat angles P-C4'-P energy: -56.926 tors. eta vs tors. theta energy: -104.664 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1209.219834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.219834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.781282 (E_RNA) where: Base-Base interactions energy: -850.564 where: short stacking energy: -341.305 Base-Backbone interact. energy: -1.019 local terms energy: -358.197803 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -77.587 flat angles C4'-P-C4' energy: -74.401 flat angles P-C4'-P energy: -54.841 tors. eta vs tors. theta energy: -100.616 Dist. restrs. and SS energy: 0.561 (S_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: -1187.286131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.286131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.839957 (E_RNA) where: Base-Base interactions energy: -845.421 where: short stacking energy: -343.354 Base-Backbone interact. energy: -0.905 local terms energy: -342.513246 where: bonds (distance) C4'-P energy: -68.789 bonds (distance) P-C4' energy: -63.054 flat angles C4'-P-C4' energy: -65.896 flat angles P-C4'-P energy: -50.237 tors. eta vs tors. theta energy: -94.537 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1043.766508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.766508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.069265 (E_RNA) where: Base-Base interactions energy: -715.539 where: short stacking energy: -305.241 Base-Backbone interact. energy: -1.635 local terms energy: -332.896016 where: bonds (distance) C4'-P energy: -69.299 bonds (distance) P-C4' energy: -67.939 flat angles C4'-P-C4' energy: -76.693 flat angles P-C4'-P energy: -40.738 tors. eta vs tors. theta energy: -78.228 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. 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: -1069.608362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.608362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.567335 (E_RNA) where: Base-Base interactions energy: -727.530 where: short stacking energy: -302.699 Base-Backbone interact. energy: -1.261 local terms energy: -341.776364 where: bonds (distance) C4'-P energy: -74.869 bonds (distance) P-C4' energy: -73.000 flat angles C4'-P-C4' energy: -66.906 flat angles P-C4'-P energy: -44.261 tors. eta vs tors. theta energy: -82.740 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -948.820007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.820007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.530311 (E_RNA) where: Base-Base interactions energy: -681.574 where: short stacking energy: -262.376 Base-Backbone interact. energy: 1.726 local terms energy: -270.682277 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -65.986 flat angles C4'-P-C4' energy: -67.605 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -53.300 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1434.918564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.918564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.266387 (E_RNA) where: Base-Base interactions energy: -1009.733 where: short stacking energy: -438.108 Base-Backbone interact. energy: -0.789 local terms energy: -424.744401 where: bonds (distance) C4'-P energy: -75.227 bonds (distance) P-C4' energy: -73.966 flat angles C4'-P-C4' energy: -89.903 flat angles P-C4'-P energy: -63.236 tors. eta vs tors. theta energy: -122.413 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1404.746405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.746405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.307556 (E_RNA) where: Base-Base interactions energy: -977.060 where: short stacking energy: -442.455 Base-Backbone interact. energy: -1.495 local terms energy: -426.752593 where: bonds (distance) C4'-P energy: -69.631 bonds (distance) P-C4' energy: -78.851 flat angles C4'-P-C4' energy: -89.888 flat angles P-C4'-P energy: -57.053 tors. eta vs tors. theta energy: -131.330 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1377.280705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.280705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.457727 (E_RNA) where: Base-Base interactions energy: -976.034 where: short stacking energy: -411.864 Base-Backbone interact. energy: -1.294 local terms energy: -401.129729 where: bonds (distance) C4'-P energy: -62.280 bonds (distance) P-C4' energy: -77.009 flat angles C4'-P-C4' energy: -85.302 flat angles P-C4'-P energy: -55.205 tors. eta vs tors. theta energy: -121.334 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. 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: -1369.322117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.322117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.534712 (E_RNA) where: Base-Base interactions energy: -958.698 where: short stacking energy: -394.859 Base-Backbone interact. energy: -1.130 local terms energy: -410.707121 where: bonds (distance) C4'-P energy: -69.939 bonds (distance) P-C4' energy: -77.306 flat angles C4'-P-C4' energy: -85.875 flat angles P-C4'-P energy: -51.798 tors. eta vs tors. theta energy: -125.790 Dist. restrs. and SS energy: 1.213 (S_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: -1276.225918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.225918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.069441 (E_RNA) where: Base-Base interactions energy: -895.774 where: short stacking energy: -383.942 Base-Backbone interact. energy: -1.341 local terms energy: -379.954231 where: bonds (distance) C4'-P energy: -63.412 bonds (distance) P-C4' energy: -72.987 flat angles C4'-P-C4' energy: -79.846 flat angles P-C4'-P energy: -50.189 tors. eta vs tors. theta energy: -113.520 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. 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: -1190.672244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.672244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.619471 (E_RNA) where: Base-Base interactions energy: -848.949 where: short stacking energy: -356.793 Base-Backbone interact. energy: -0.279 local terms energy: -343.391618 where: bonds (distance) C4'-P energy: -66.619 bonds (distance) P-C4' energy: -61.073 flat angles C4'-P-C4' energy: -73.296 flat angles P-C4'-P energy: -43.629 tors. eta vs tors. theta energy: -98.774 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1214.372029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.372029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.411560 (E_RNA) where: Base-Base interactions energy: -844.246 where: short stacking energy: -362.499 Base-Backbone interact. energy: -1.135 local terms energy: -370.030398 where: bonds (distance) C4'-P energy: -63.528 bonds (distance) P-C4' energy: -64.236 flat angles C4'-P-C4' energy: -74.883 flat angles P-C4'-P energy: -58.071 tors. eta vs tors. theta energy: -109.312 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. 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: -1098.118847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.118847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.173167 (E_RNA) where: Base-Base interactions energy: -771.065 where: short stacking energy: -324.193 Base-Backbone interact. energy: -1.551 local terms energy: -328.556729 where: bonds (distance) C4'-P energy: -64.370 bonds (distance) P-C4' energy: -72.810 flat angles C4'-P-C4' energy: -71.411 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -79.913 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1035.765566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.765566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.779696 (E_RNA) where: Base-Base interactions energy: -731.835 where: short stacking energy: -298.448 Base-Backbone interact. energy: -1.826 local terms energy: -308.118565 where: bonds (distance) C4'-P energy: -72.470 bonds (distance) P-C4' energy: -60.568 flat angles C4'-P-C4' energy: -73.357 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -69.563 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -910.549642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.549642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.792585 (E_RNA) where: Base-Base interactions energy: -633.049 where: short stacking energy: -246.725 Base-Backbone interact. energy: 0.147 local terms energy: -280.890856 where: bonds (distance) C4'-P energy: -61.226 bonds (distance) P-C4' energy: -61.360 flat angles C4'-P-C4' energy: -66.304 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -57.399 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1465.408330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.408330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.864733 (E_RNA) where: Base-Base interactions energy: -1019.000 where: short stacking energy: -442.587 Base-Backbone interact. energy: -1.959 local terms energy: -444.905718 where: bonds (distance) C4'-P energy: -77.385 bonds (distance) P-C4' energy: -81.268 flat angles C4'-P-C4' energy: -93.543 flat angles P-C4'-P energy: -61.350 tors. eta vs tors. theta energy: -131.359 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1423.839700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.839700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.176254 (E_RNA) where: Base-Base interactions energy: -1005.555 where: short stacking energy: -431.236 Base-Backbone interact. energy: -1.437 local terms energy: -417.183933 where: bonds (distance) C4'-P energy: -69.816 bonds (distance) P-C4' energy: -69.662 flat angles C4'-P-C4' energy: -89.365 flat angles P-C4'-P energy: -56.796 tors. eta vs tors. theta energy: -131.544 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1382.792002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.792002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.282087 (E_RNA) where: Base-Base interactions energy: -990.980 where: short stacking energy: -433.705 Base-Backbone interact. energy: -0.756 local terms energy: -391.545654 where: bonds (distance) C4'-P energy: -59.815 bonds (distance) P-C4' energy: -71.398 flat angles C4'-P-C4' energy: -80.282 flat angles P-C4'-P energy: -55.616 tors. eta vs tors. theta energy: -124.434 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. 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: -1341.985422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.985422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.483079 (E_RNA) where: Base-Base interactions energy: -944.559 where: short stacking energy: -409.581 Base-Backbone interact. energy: -1.623 local terms energy: -398.301178 where: bonds (distance) C4'-P energy: -71.240 bonds (distance) P-C4' energy: -67.050 flat angles C4'-P-C4' energy: -84.053 flat angles P-C4'-P energy: -57.270 tors. eta vs tors. theta energy: -118.688 Dist. restrs. and SS energy: 2.498 (S_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: -1284.591579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.591579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.330045 (E_RNA) where: Base-Base interactions energy: -880.647 where: short stacking energy: -380.119 Base-Backbone interact. energy: -1.781 local terms energy: -402.901532 where: bonds (distance) C4'-P energy: -69.831 bonds (distance) P-C4' energy: -83.885 flat angles C4'-P-C4' energy: -88.079 flat angles P-C4'-P energy: -50.387 tors. eta vs tors. theta energy: -110.720 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. 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: -1165.961533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.961533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.848976 (E_RNA) where: Base-Base interactions energy: -814.975 where: short stacking energy: -342.434 Base-Backbone interact. energy: 1.375 local terms energy: -354.249605 where: bonds (distance) C4'-P energy: -62.085 bonds (distance) P-C4' energy: -64.279 flat angles C4'-P-C4' energy: -82.018 flat angles P-C4'-P energy: -48.012 tors. eta vs tors. theta energy: -97.855 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1234.898776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.898776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.009104 (E_RNA) where: Base-Base interactions energy: -868.482 where: short stacking energy: -379.191 Base-Backbone interact. energy: -0.721 local terms energy: -366.805315 where: bonds (distance) C4'-P energy: -57.444 bonds (distance) P-C4' energy: -57.045 flat angles C4'-P-C4' energy: -86.274 flat angles P-C4'-P energy: -50.571 tors. eta vs tors. theta energy: -115.471 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. 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: -1125.279745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.279745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.626849 (E_RNA) where: Base-Base interactions energy: -786.406 where: short stacking energy: -339.193 Base-Backbone interact. energy: -1.370 local terms energy: -338.851693 where: bonds (distance) C4'-P energy: -58.955 bonds (distance) P-C4' energy: -61.848 flat angles C4'-P-C4' energy: -66.276 flat angles P-C4'-P energy: -58.923 tors. eta vs tors. theta energy: -92.850 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1055.871635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.871635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.573362 (E_RNA) where: Base-Base interactions energy: -737.916 where: short stacking energy: -310.535 Base-Backbone interact. energy: -0.800 local terms energy: -320.857433 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -74.529 flat angles C4'-P-C4' energy: -76.211 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -86.308 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -939.329800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.329800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.803990 (E_RNA) where: Base-Base interactions energy: -644.321 where: short stacking energy: -249.840 Base-Backbone interact. energy: -1.307 local terms energy: -299.175884 where: bonds (distance) C4'-P energy: -57.725 bonds (distance) P-C4' energy: -67.293 flat angles C4'-P-C4' energy: -72.467 flat angles P-C4'-P energy: -42.326 tors. eta vs tors. theta energy: -59.365 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1454.962278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.962278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.755786 (E_RNA) where: Base-Base interactions energy: -1022.192 where: short stacking energy: -439.488 Base-Backbone interact. energy: -1.494 local terms energy: -432.069023 where: bonds (distance) C4'-P energy: -71.939 bonds (distance) P-C4' energy: -73.341 flat angles C4'-P-C4' energy: -92.179 flat angles P-C4'-P energy: -63.946 tors. eta vs tors. theta energy: -130.664 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1408.899721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.899721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.634465 (E_RNA) where: Base-Base interactions energy: -992.426 where: short stacking energy: -434.148 Base-Backbone interact. energy: -0.701 local terms energy: -416.507109 where: bonds (distance) C4'-P energy: -70.762 bonds (distance) P-C4' energy: -71.527 flat angles C4'-P-C4' energy: -86.671 flat angles P-C4'-P energy: -59.432 tors. eta vs tors. theta energy: -128.115 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1379.911680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.911680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.132869 (E_RNA) where: Base-Base interactions energy: -956.426 where: short stacking energy: -412.345 Base-Backbone interact. energy: -1.995 local terms energy: -422.712072 where: bonds (distance) C4'-P energy: -76.109 bonds (distance) P-C4' energy: -75.785 flat angles C4'-P-C4' energy: -90.978 flat angles P-C4'-P energy: -62.655 tors. eta vs tors. theta energy: -117.185 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. 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: -1365.458493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.458493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.987282 (E_RNA) where: Base-Base interactions energy: -987.911 where: short stacking energy: -413.202 Base-Backbone interact. energy: -1.856 local terms energy: -376.220319 where: bonds (distance) C4'-P energy: -66.280 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -88.406 flat angles P-C4'-P energy: -47.072 tors. eta vs tors. theta energy: -119.991 Dist. restrs. and SS energy: 0.529 (S_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: -1284.785294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.785294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.294113 (E_RNA) where: Base-Base interactions energy: -912.475 where: short stacking energy: -375.642 Base-Backbone interact. energy: -1.434 local terms energy: -371.384948 where: bonds (distance) C4'-P energy: -64.235 bonds (distance) P-C4' energy: -66.151 flat angles C4'-P-C4' energy: -81.463 flat angles P-C4'-P energy: -51.598 tors. eta vs tors. theta energy: -107.938 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1236.990727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.990727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.313127 (E_RNA) where: Base-Base interactions energy: -877.762 where: short stacking energy: -381.300 Base-Backbone interact. energy: -1.772 local terms energy: -357.779221 where: bonds (distance) C4'-P energy: -60.907 bonds (distance) P-C4' energy: -70.800 flat angles C4'-P-C4' energy: -74.145 flat angles P-C4'-P energy: -50.900 tors. eta vs tors. theta energy: -101.028 Dist. restrs. and SS energy: 0.322 (S_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: 63 Temperature: 1.200000 Total energy: -1180.787683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.787683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.352859 (E_RNA) where: Base-Base interactions energy: -859.137 where: short stacking energy: -371.428 Base-Backbone interact. energy: 1.742 local terms energy: -325.957722 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -56.334 flat angles C4'-P-C4' energy: -63.753 flat angles P-C4'-P energy: -50.206 tors. eta vs tors. theta energy: -104.597 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1045.368008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.368008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.100104 (E_RNA) where: Base-Base interactions energy: -738.781 where: short stacking energy: -314.628 Base-Backbone interact. energy: 2.218 local terms energy: -312.536917 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -67.777 flat angles C4'-P-C4' energy: -73.632 flat angles P-C4'-P energy: -47.962 tors. eta vs tors. theta energy: -73.452 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. 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: -1087.721085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.721085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.238429 (E_RNA) where: Base-Base interactions energy: -752.357 where: short stacking energy: -309.046 Base-Backbone interact. energy: 4.237 local terms energy: -343.118890 where: bonds (distance) C4'-P energy: -63.301 bonds (distance) P-C4' energy: -66.675 flat angles C4'-P-C4' energy: -76.539 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -93.571 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -900.609634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.609634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.455955 (E_RNA) where: Base-Base interactions energy: -627.530 where: short stacking energy: -266.663 Base-Backbone interact. energy: -0.795 local terms energy: -277.130422 where: bonds (distance) C4'-P energy: -61.112 bonds (distance) P-C4' energy: -66.355 flat angles C4'-P-C4' energy: -62.047 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -59.915 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. 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: -1462.331772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.331772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.925013 (E_RNA) where: Base-Base interactions energy: -1026.594 where: short stacking energy: -456.153 Base-Backbone interact. energy: -1.306 local terms energy: -435.025054 where: bonds (distance) C4'-P energy: -74.447 bonds (distance) P-C4' energy: -67.480 flat angles C4'-P-C4' energy: -93.503 flat angles P-C4'-P energy: -68.416 tors. eta vs tors. theta energy: -131.180 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1421.799855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.799855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.037982 (E_RNA) where: Base-Base interactions energy: -986.945 where: short stacking energy: -443.832 Base-Backbone interact. energy: -0.924 local terms energy: -434.169520 where: bonds (distance) C4'-P energy: -74.981 bonds (distance) P-C4' energy: -79.713 flat angles C4'-P-C4' energy: -86.358 flat angles P-C4'-P energy: -60.338 tors. eta vs tors. theta energy: -132.779 Dist. restrs. and SS energy: 0.238 (S_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: 64 Temperature: 1.000000 Total energy: -1389.644184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.644184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.230826 (E_RNA) where: Base-Base interactions energy: -968.005 where: short stacking energy: -402.175 Base-Backbone interact. energy: -2.026 local terms energy: -420.200020 where: bonds (distance) C4'-P energy: -72.990 bonds (distance) P-C4' energy: -78.543 flat angles C4'-P-C4' energy: -90.490 flat angles P-C4'-P energy: -58.495 tors. eta vs tors. theta energy: -119.683 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1336.310815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.310815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.164112 (E_RNA) where: Base-Base interactions energy: -940.358 where: short stacking energy: -401.892 Base-Backbone interact. energy: -2.319 local terms energy: -394.487167 where: bonds (distance) C4'-P energy: -77.518 bonds (distance) P-C4' energy: -71.409 flat angles C4'-P-C4' energy: -75.317 flat angles P-C4'-P energy: -45.215 tors. eta vs tors. theta energy: -125.029 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1284.224919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.224919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.678903 (E_RNA) where: Base-Base interactions energy: -906.306 where: short stacking energy: -373.411 Base-Backbone interact. energy: -1.246 local terms energy: -377.126706 where: bonds (distance) C4'-P energy: -58.747 bonds (distance) P-C4' energy: -72.094 flat angles C4'-P-C4' energy: -78.740 flat angles P-C4'-P energy: -58.024 tors. eta vs tors. theta energy: -109.523 Dist. restrs. and SS energy: 0.454 (S_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: -1289.371251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.371251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.976432 (E_RNA) where: Base-Base interactions energy: -917.011 where: short stacking energy: -383.234 Base-Backbone interact. energy: 1.696 local terms energy: -374.661249 where: bonds (distance) C4'-P energy: -65.601 bonds (distance) P-C4' energy: -75.805 flat angles C4'-P-C4' energy: -73.816 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -118.630 Dist. restrs. and SS energy: 0.605 (S_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: 64 Temperature: 1.200000 Total energy: -1179.989512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.989512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.903702 (E_RNA) where: Base-Base interactions energy: -839.021 where: short stacking energy: -344.232 Base-Backbone interact. energy: 0.357 local terms energy: -342.239952 where: bonds (distance) C4'-P energy: -63.591 bonds (distance) P-C4' energy: -58.750 flat angles C4'-P-C4' energy: -70.179 flat angles P-C4'-P energy: -52.069 tors. eta vs tors. theta energy: -97.651 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1076.311744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.311744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.087661 (E_RNA) where: Base-Base interactions energy: -766.392 where: short stacking energy: -313.700 Base-Backbone interact. energy: 2.319 local terms energy: -318.014063 where: bonds (distance) C4'-P energy: -56.138 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -78.244 flat angles P-C4'-P energy: -49.652 tors. eta vs tors. theta energy: -81.904 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. 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: -1023.392622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.392622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.325164 (E_RNA) where: Base-Base interactions energy: -746.526 where: short stacking energy: -307.026 Base-Backbone interact. energy: -3.276 local terms energy: -279.523109 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -72.827 flat angles P-C4'-P energy: -43.292 tors. eta vs tors. theta energy: -73.010 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -895.665298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.665298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.314379 (E_RNA) where: Base-Base interactions energy: -627.184 where: short stacking energy: -264.316 Base-Backbone interact. energy: 3.581 local terms energy: -279.711313 where: bonds (distance) C4'-P energy: -57.401 bonds (distance) P-C4' energy: -59.347 flat angles C4'-P-C4' energy: -58.595 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -64.419 Dist. restrs. and SS energy: 7.649 (S_DIST_RNA) chem. 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: -1445.578650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.578650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.070115 (E_RNA) where: Base-Base interactions energy: -1009.890 where: short stacking energy: -432.707 Base-Backbone interact. energy: -0.422 local terms energy: -435.758297 where: bonds (distance) C4'-P energy: -71.966 bonds (distance) P-C4' energy: -75.634 flat angles C4'-P-C4' energy: -92.683 flat angles P-C4'-P energy: -68.460 tors. eta vs tors. theta energy: -127.014 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1424.294450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.294450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.941955 (E_RNA) where: Base-Base interactions energy: -1008.306 where: short stacking energy: -450.895 Base-Backbone interact. energy: -0.728 local terms energy: -415.907758 where: bonds (distance) C4'-P energy: -69.573 bonds (distance) P-C4' energy: -73.922 flat angles C4'-P-C4' energy: -87.909 flat angles P-C4'-P energy: -55.984 tors. eta vs tors. theta energy: -128.520 Dist. restrs. and SS energy: 0.648 (S_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: 65 Temperature: 1.000000 Total energy: -1364.937095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.937095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.576884 (E_RNA) where: Base-Base interactions energy: -970.287 where: short stacking energy: -404.308 Base-Backbone interact. energy: -1.809 local terms energy: -393.480557 where: bonds (distance) C4'-P energy: -64.699 bonds (distance) P-C4' energy: -64.754 flat angles C4'-P-C4' energy: -81.172 flat angles P-C4'-P energy: -59.630 tors. eta vs tors. theta energy: -123.225 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1354.427054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.427054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.722007 (E_RNA) where: Base-Base interactions energy: -956.462 where: short stacking energy: -403.693 Base-Backbone interact. energy: -1.499 local terms energy: -397.761162 where: bonds (distance) C4'-P energy: -66.650 bonds (distance) P-C4' energy: -73.196 flat angles C4'-P-C4' energy: -81.920 flat angles P-C4'-P energy: -55.773 tors. eta vs tors. theta energy: -120.222 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1314.779478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.779478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.348074 (E_RNA) where: Base-Base interactions energy: -915.767 where: short stacking energy: -394.419 Base-Backbone interact. energy: -1.653 local terms energy: -397.928431 where: bonds (distance) C4'-P energy: -76.050 bonds (distance) P-C4' energy: -71.077 flat angles C4'-P-C4' energy: -88.287 flat angles P-C4'-P energy: -51.682 tors. eta vs tors. theta energy: -110.834 Dist. restrs. and SS energy: 0.569 (S_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: -1291.894145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.894145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.994504 (E_RNA) where: Base-Base interactions energy: -896.447 where: short stacking energy: -382.045 Base-Backbone interact. energy: -1.624 local terms energy: -394.923101 where: bonds (distance) C4'-P energy: -60.798 bonds (distance) P-C4' energy: -68.037 flat angles C4'-P-C4' energy: -87.650 flat angles P-C4'-P energy: -61.944 tors. eta vs tors. theta energy: -116.495 Dist. restrs. and SS energy: 1.100 (S_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: 65 Temperature: 1.200000 Total energy: -1192.595156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.595156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.054042 (E_RNA) where: Base-Base interactions energy: -828.198 where: short stacking energy: -343.695 Base-Backbone interact. energy: -0.423 local terms energy: -365.433078 where: bonds (distance) C4'-P energy: -58.825 bonds (distance) P-C4' energy: -71.295 flat angles C4'-P-C4' energy: -85.291 flat angles P-C4'-P energy: -49.612 tors. eta vs tors. theta energy: -100.410 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1083.027327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.027327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.781338 (E_RNA) where: Base-Base interactions energy: -760.607 where: short stacking energy: -303.737 Base-Backbone interact. energy: -1.088 local terms energy: -324.086615 where: bonds (distance) C4'-P energy: -61.813 bonds (distance) P-C4' energy: -69.930 flat angles C4'-P-C4' energy: -58.458 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -91.455 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1034.316055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.316055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.658827 (E_RNA) where: Base-Base interactions energy: -732.256 where: short stacking energy: -276.703 Base-Backbone interact. energy: -1.572 local terms energy: -302.830997 where: bonds (distance) C4'-P energy: -65.789 bonds (distance) P-C4' energy: -64.669 flat angles C4'-P-C4' energy: -64.380 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -75.644 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -897.822297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.822297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.482447 (E_RNA) where: Base-Base interactions energy: -619.471 where: short stacking energy: -263.530 Base-Backbone interact. energy: -0.333 local terms energy: -281.678202 where: bonds (distance) C4'-P energy: -61.202 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -67.323 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -61.132 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1467.105290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.105290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.306330 (E_RNA) where: Base-Base interactions energy: -1010.958 where: short stacking energy: -455.227 Base-Backbone interact. energy: 0.064 local terms energy: -456.412652 where: bonds (distance) C4'-P energy: -85.817 bonds (distance) P-C4' energy: -82.007 flat angles C4'-P-C4' energy: -89.888 flat angles P-C4'-P energy: -63.861 tors. eta vs tors. theta energy: -134.840 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1424.366430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.366430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.682316 (E_RNA) where: Base-Base interactions energy: -1002.506 where: short stacking energy: -437.012 Base-Backbone interact. energy: 0.130 local terms energy: -422.306025 where: bonds (distance) C4'-P energy: -73.923 bonds (distance) P-C4' energy: -73.741 flat angles C4'-P-C4' energy: -85.240 flat angles P-C4'-P energy: -58.497 tors. eta vs tors. theta energy: -130.905 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1347.275985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.275985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.667538 (E_RNA) where: Base-Base interactions energy: -952.268 where: short stacking energy: -393.299 Base-Backbone interact. energy: 1.387 local terms energy: -396.786784 where: bonds (distance) C4'-P energy: -73.839 bonds (distance) P-C4' energy: -68.162 flat angles C4'-P-C4' energy: -88.371 flat angles P-C4'-P energy: -57.800 tors. eta vs tors. theta energy: -108.615 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. 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: -1354.459239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.459239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.843214 (E_RNA) where: Base-Base interactions energy: -963.426 where: short stacking energy: -409.938 Base-Backbone interact. energy: -0.461 local terms energy: -393.956943 where: bonds (distance) C4'-P energy: -62.333 bonds (distance) P-C4' energy: -72.763 flat angles C4'-P-C4' energy: -91.481 flat angles P-C4'-P energy: -49.931 tors. eta vs tors. theta energy: -117.450 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1328.509939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.509939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.796641 (E_RNA) where: Base-Base interactions energy: -933.550 where: short stacking energy: -397.417 Base-Backbone interact. energy: -0.572 local terms energy: -394.674552 where: bonds (distance) C4'-P energy: -68.071 bonds (distance) P-C4' energy: -79.428 flat angles C4'-P-C4' energy: -80.446 flat angles P-C4'-P energy: -52.732 tors. eta vs tors. theta energy: -113.998 Dist. restrs. and SS energy: 0.287 (S_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: 66 Temperature: 1.150000 Total energy: -1275.634399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.634399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.970286 (E_RNA) where: Base-Base interactions energy: -907.295 where: short stacking energy: -378.503 Base-Backbone interact. energy: -2.512 local terms energy: -366.162343 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -70.356 flat angles C4'-P-C4' energy: -84.940 flat angles P-C4'-P energy: -56.285 tors. eta vs tors. theta energy: -108.456 Dist. restrs. and SS energy: 0.336 (S_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: 66 Temperature: 1.200000 Total energy: -1185.834942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.834942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.194461 (E_RNA) where: Base-Base interactions energy: -836.413 where: short stacking energy: -351.707 Base-Backbone interact. energy: 3.785 local terms energy: -356.566590 where: bonds (distance) C4'-P energy: -66.808 bonds (distance) P-C4' energy: -68.558 flat angles C4'-P-C4' energy: -72.584 flat angles P-C4'-P energy: -46.870 tors. eta vs tors. theta energy: -101.746 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1069.718483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.718483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.510369 (E_RNA) where: Base-Base interactions energy: -727.125 where: short stacking energy: -311.712 Base-Backbone interact. energy: -0.540 local terms energy: -350.844997 where: bonds (distance) C4'-P energy: -62.285 bonds (distance) P-C4' energy: -62.609 flat angles C4'-P-C4' energy: -69.599 flat angles P-C4'-P energy: -52.047 tors. eta vs tors. theta energy: -104.306 Dist. restrs. and SS energy: 8.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1079.838611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.838611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.162473 (E_RNA) where: Base-Base interactions energy: -765.193 where: short stacking energy: -313.215 Base-Backbone interact. energy: 1.961 local terms energy: -319.931266 where: bonds (distance) C4'-P energy: -72.311 bonds (distance) P-C4' energy: -64.673 flat angles C4'-P-C4' energy: -64.611 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -86.266 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -929.463478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.463478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.180780 (E_RNA) where: Base-Base interactions energy: -646.450 where: short stacking energy: -276.383 Base-Backbone interact. energy: -0.630 local terms energy: -296.101228 where: bonds (distance) C4'-P energy: -61.704 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -59.915 flat angles P-C4'-P energy: -52.021 tors. eta vs tors. theta energy: -70.449 Dist. restrs. and SS energy: 13.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1464.589101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.589101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.051958 (E_RNA) where: Base-Base interactions energy: -1030.580 where: short stacking energy: -454.938 Base-Backbone interact. energy: -1.057 local terms energy: -433.415092 where: bonds (distance) C4'-P energy: -66.062 bonds (distance) P-C4' energy: -83.171 flat angles C4'-P-C4' energy: -91.225 flat angles P-C4'-P energy: -57.339 tors. eta vs tors. theta energy: -135.618 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1400.083135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.083135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.818004 (E_RNA) where: Base-Base interactions energy: -986.228 where: short stacking energy: -410.038 Base-Backbone interact. energy: 1.127 local terms energy: -415.716695 where: bonds (distance) C4'-P energy: -84.738 bonds (distance) P-C4' energy: -77.344 flat angles C4'-P-C4' energy: -89.635 flat angles P-C4'-P energy: -51.324 tors. eta vs tors. theta energy: -112.675 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1407.260013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.260013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.613412 (E_RNA) where: Base-Base interactions energy: -992.945 where: short stacking energy: -433.413 Base-Backbone interact. energy: -0.882 local terms energy: -413.786108 where: bonds (distance) C4'-P energy: -68.825 bonds (distance) P-C4' energy: -72.681 flat angles C4'-P-C4' energy: -88.082 flat angles P-C4'-P energy: -53.379 tors. eta vs tors. theta energy: -130.820 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1391.424914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.424914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.014267 (E_RNA) where: Base-Base interactions energy: -975.574 where: short stacking energy: -437.334 Base-Backbone interact. energy: -0.678 local terms energy: -415.762933 where: bonds (distance) C4'-P energy: -70.543 bonds (distance) P-C4' energy: -79.019 flat angles C4'-P-C4' energy: -79.066 flat angles P-C4'-P energy: -55.049 tors. eta vs tors. theta energy: -132.085 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1307.481453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.481453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.309760 (E_RNA) where: Base-Base interactions energy: -951.823 where: short stacking energy: -423.536 Base-Backbone interact. energy: -1.760 local terms energy: -358.726007 where: bonds (distance) C4'-P energy: -50.237 bonds (distance) P-C4' energy: -76.592 flat angles C4'-P-C4' energy: -81.647 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -114.349 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. 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: -1236.458716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.458716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.132927 (E_RNA) where: Base-Base interactions energy: -858.284 where: short stacking energy: -360.993 Base-Backbone interact. energy: -1.927 local terms energy: -377.921305 where: bonds (distance) C4'-P energy: -66.490 bonds (distance) P-C4' energy: -66.565 flat angles C4'-P-C4' energy: -86.548 flat angles P-C4'-P energy: -49.135 tors. eta vs tors. theta energy: -109.184 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1209.843418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.843418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.019284 (E_RNA) where: Base-Base interactions energy: -856.389 where: short stacking energy: -378.641 Base-Backbone interact. energy: -2.243 local terms energy: -352.387374 where: bonds (distance) C4'-P energy: -61.688 bonds (distance) P-C4' energy: -60.021 flat angles C4'-P-C4' energy: -75.271 flat angles P-C4'-P energy: -51.118 tors. eta vs tors. theta energy: -104.289 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1089.236163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.236163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.089432 (E_RNA) where: Base-Base interactions energy: -776.980 where: short stacking energy: -319.302 Base-Backbone interact. energy: 4.900 local terms energy: -322.008667 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -67.952 flat angles C4'-P-C4' energy: -70.820 flat angles P-C4'-P energy: -47.248 tors. eta vs tors. theta energy: -88.676 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1053.006564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.006564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.800750 (E_RNA) where: Base-Base interactions energy: -755.027 where: short stacking energy: -301.500 Base-Backbone interact. energy: 4.406 local terms energy: -304.179935 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -71.369 flat angles C4'-P-C4' energy: -73.547 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -74.730 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1003.072903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.072903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.639977 (E_RNA) where: Base-Base interactions energy: -721.464 where: short stacking energy: -292.241 Base-Backbone interact. energy: -0.006 local terms energy: -287.170331 where: bonds (distance) C4'-P energy: -72.884 bonds (distance) P-C4' energy: -51.690 flat angles C4'-P-C4' energy: -59.278 flat angles P-C4'-P energy: -38.032 tors. eta vs tors. theta energy: -65.286 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1441.109531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.109531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.626204 (E_RNA) where: Base-Base interactions energy: -1006.701 where: short stacking energy: -436.102 Base-Backbone interact. energy: -1.717 local terms energy: -433.207720 where: bonds (distance) C4'-P energy: -80.965 bonds (distance) P-C4' energy: -77.578 flat angles C4'-P-C4' energy: -85.105 flat angles P-C4'-P energy: -62.453 tors. eta vs tors. theta energy: -127.107 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1390.394983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.394983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.113651 (E_RNA) where: Base-Base interactions energy: -1002.690 where: short stacking energy: -423.890 Base-Backbone interact. energy: 1.557 local terms energy: -389.980091 where: bonds (distance) C4'-P energy: -71.471 bonds (distance) P-C4' energy: -70.635 flat angles C4'-P-C4' energy: -78.856 flat angles P-C4'-P energy: -51.325 tors. eta vs tors. theta energy: -117.693 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1391.942521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.942521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.877399 (E_RNA) where: Base-Base interactions energy: -972.712 where: short stacking energy: -417.697 Base-Backbone interact. energy: -1.254 local terms energy: -418.910846 where: bonds (distance) C4'-P energy: -66.463 bonds (distance) P-C4' energy: -82.910 flat angles C4'-P-C4' energy: -91.527 flat angles P-C4'-P energy: -53.608 tors. eta vs tors. theta energy: -124.402 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1362.284889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.284889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.676237 (E_RNA) where: Base-Base interactions energy: -964.801 where: short stacking energy: -422.933 Base-Backbone interact. energy: 0.172 local terms energy: -398.047048 where: bonds (distance) C4'-P energy: -61.031 bonds (distance) P-C4' energy: -70.144 flat angles C4'-P-C4' energy: -80.815 flat angles P-C4'-P energy: -57.574 tors. eta vs tors. theta energy: -128.482 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1314.354795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.354795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.138049 (E_RNA) where: Base-Base interactions energy: -934.259 where: short stacking energy: -395.309 Base-Backbone interact. energy: 1.031 local terms energy: -381.909943 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -78.787 flat angles C4'-P-C4' energy: -81.735 flat angles P-C4'-P energy: -51.443 tors. eta vs tors. theta energy: -111.560 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. 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: -1254.820163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.820163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.628933 (E_RNA) where: Base-Base interactions energy: -886.227 where: short stacking energy: -378.313 Base-Backbone interact. energy: -0.706 local terms energy: -369.695328 where: bonds (distance) C4'-P energy: -62.726 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -84.804 flat angles P-C4'-P energy: -48.993 tors. eta vs tors. theta energy: -111.949 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1107.254856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.254856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.501318 (E_RNA) where: Base-Base interactions energy: -794.758 where: short stacking energy: -330.859 Base-Backbone interact. energy: -1.172 local terms energy: -315.571279 where: bonds (distance) C4'-P energy: -58.458 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -70.371 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -89.385 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1140.458233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.458233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.446345 (E_RNA) where: Base-Base interactions energy: -812.978 where: short stacking energy: -336.506 Base-Backbone interact. energy: 0.392 local terms energy: -328.860049 where: bonds (distance) C4'-P energy: -62.794 bonds (distance) P-C4' energy: -64.635 flat angles C4'-P-C4' energy: -64.077 flat angles P-C4'-P energy: -45.636 tors. eta vs tors. theta energy: -91.718 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1009.757026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.757026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.350063 (E_RNA) where: Base-Base interactions energy: -727.690 where: short stacking energy: -298.723 Base-Backbone interact. energy: 1.865 local terms energy: -286.525025 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -61.082 flat angles C4'-P-C4' energy: -65.900 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -76.269 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1044.513781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.513781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.761603 (E_RNA) where: Base-Base interactions energy: -740.330 where: short stacking energy: -300.820 Base-Backbone interact. energy: 0.577 local terms energy: -313.008773 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -66.680 flat angles C4'-P-C4' energy: -70.522 flat angles P-C4'-P energy: -50.979 tors. eta vs tors. theta energy: -78.269 Dist. restrs. and SS energy: 8.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1455.270627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.270627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.619947 (E_RNA) where: Base-Base interactions energy: -1011.595 where: short stacking energy: -449.240 Base-Backbone interact. energy: -0.594 local terms energy: -443.431510 where: bonds (distance) C4'-P energy: -76.271 bonds (distance) P-C4' energy: -85.120 flat angles C4'-P-C4' energy: -88.630 flat angles P-C4'-P energy: -61.876 tors. eta vs tors. theta energy: -131.534 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1418.611704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.611704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.129683 (E_RNA) where: Base-Base interactions energy: -1000.638 where: short stacking energy: -438.948 Base-Backbone interact. energy: -0.271 local terms energy: -418.221289 where: bonds (distance) C4'-P energy: -68.841 bonds (distance) P-C4' energy: -76.685 flat angles C4'-P-C4' energy: -90.199 flat angles P-C4'-P energy: -56.983 tors. eta vs tors. theta energy: -125.514 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1394.097126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.097126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.202890 (E_RNA) where: Base-Base interactions energy: -998.967 where: short stacking energy: -425.994 Base-Backbone interact. energy: -0.408 local terms energy: -395.827645 where: bonds (distance) C4'-P energy: -80.864 bonds (distance) P-C4' energy: -66.452 flat angles C4'-P-C4' energy: -73.872 flat angles P-C4'-P energy: -54.401 tors. eta vs tors. theta energy: -120.239 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1341.468640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.468640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.567900 (E_RNA) where: Base-Base interactions energy: -945.799 where: short stacking energy: -408.828 Base-Backbone interact. energy: -0.969 local terms energy: -394.800513 where: bonds (distance) C4'-P energy: -69.084 bonds (distance) P-C4' energy: -67.247 flat angles C4'-P-C4' energy: -78.245 flat angles P-C4'-P energy: -51.379 tors. eta vs tors. theta energy: -128.846 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1283.499477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.499477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.677006 (E_RNA) where: Base-Base interactions energy: -919.061 where: short stacking energy: -386.551 Base-Backbone interact. energy: 2.521 local terms energy: -368.137444 where: bonds (distance) C4'-P energy: -65.141 bonds (distance) P-C4' energy: -69.941 flat angles C4'-P-C4' energy: -76.330 flat angles P-C4'-P energy: -49.623 tors. eta vs tors. theta energy: -107.102 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. 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: -1209.479144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.479144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.546297 (E_RNA) where: Base-Base interactions energy: -856.880 where: short stacking energy: -360.499 Base-Backbone interact. energy: -1.981 local terms energy: -352.684922 where: bonds (distance) C4'-P energy: -60.301 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -78.541 flat angles P-C4'-P energy: -50.676 tors. eta vs tors. theta energy: -106.766 Dist. restrs. and SS energy: 2.067 (S_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: 69 Temperature: 1.200000 Total energy: -1110.430022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.430022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.704871 (E_RNA) where: Base-Base interactions energy: -785.742 where: short stacking energy: -327.062 Base-Backbone interact. energy: 7.110 local terms energy: -343.072763 where: bonds (distance) C4'-P energy: -65.045 bonds (distance) P-C4' energy: -67.758 flat angles C4'-P-C4' energy: -74.422 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -92.610 Dist. restrs. and SS energy: 11.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1132.795659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.795659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.421696 (E_RNA) where: Base-Base interactions energy: -811.884 where: short stacking energy: -326.836 Base-Backbone interact. energy: -1.365 local terms energy: -320.172676 where: bonds (distance) C4'-P energy: -59.947 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -65.094 flat angles P-C4'-P energy: -50.598 tors. eta vs tors. theta energy: -91.283 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -992.978289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.978289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.878476 (E_RNA) where: Base-Base interactions energy: -703.058 where: short stacking energy: -300.057 Base-Backbone interact. energy: -1.454 local terms energy: -290.366884 where: bonds (distance) C4'-P energy: -57.402 bonds (distance) P-C4' energy: -62.674 flat angles C4'-P-C4' energy: -66.197 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -69.122 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1003.710569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.710569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.279653 (E_RNA) where: Base-Base interactions energy: -710.307 where: short stacking energy: -288.851 Base-Backbone interact. energy: 0.599 local terms energy: -297.571392 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -62.495 flat angles C4'-P-C4' energy: -65.430 flat angles P-C4'-P energy: -46.090 tors. eta vs tors. theta energy: -75.494 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. 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: -1440.571748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.571748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.519194 (E_RNA) where: Base-Base interactions energy: -990.572 where: short stacking energy: -440.050 Base-Backbone interact. energy: -1.197 local terms energy: -449.750054 where: bonds (distance) C4'-P energy: -76.207 bonds (distance) P-C4' energy: -88.473 flat angles C4'-P-C4' energy: -89.764 flat angles P-C4'-P energy: -66.045 tors. eta vs tors. theta energy: -129.262 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1425.076899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.076899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.331722 (E_RNA) where: Base-Base interactions energy: -997.461 where: short stacking energy: -451.508 Base-Backbone interact. energy: -0.776 local terms energy: -428.094803 where: bonds (distance) C4'-P energy: -72.690 bonds (distance) P-C4' energy: -77.915 flat angles C4'-P-C4' energy: -85.845 flat angles P-C4'-P energy: -58.396 tors. eta vs tors. theta energy: -133.248 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1393.928941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.928941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.402014 (E_RNA) where: Base-Base interactions energy: -994.316 where: short stacking energy: -406.757 Base-Backbone interact. energy: -1.560 local terms energy: -398.525297 where: bonds (distance) C4'-P energy: -65.723 bonds (distance) P-C4' energy: -72.064 flat angles C4'-P-C4' energy: -88.836 flat angles P-C4'-P energy: -53.090 tors. eta vs tors. theta energy: -118.812 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1338.637364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.637364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.015594 (E_RNA) where: Base-Base interactions energy: -936.106 where: short stacking energy: -408.778 Base-Backbone interact. energy: -0.850 local terms energy: -402.060094 where: bonds (distance) C4'-P energy: -70.624 bonds (distance) P-C4' energy: -72.469 flat angles C4'-P-C4' energy: -86.347 flat angles P-C4'-P energy: -48.848 tors. eta vs tors. theta energy: -123.773 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1276.691080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.691080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.934736 (E_RNA) where: Base-Base interactions energy: -910.692 where: short stacking energy: -384.358 Base-Backbone interact. energy: -0.266 local terms energy: -365.977316 where: bonds (distance) C4'-P energy: -58.186 bonds (distance) P-C4' energy: -67.324 flat angles C4'-P-C4' energy: -88.630 flat angles P-C4'-P energy: -52.304 tors. eta vs tors. theta energy: -99.533 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. 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: -1185.608338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.608338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.273386 (E_RNA) where: Base-Base interactions energy: -850.302 where: short stacking energy: -334.157 Base-Backbone interact. energy: 2.704 local terms energy: -338.675201 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -67.935 flat angles C4'-P-C4' energy: -76.928 flat angles P-C4'-P energy: -51.016 tors. eta vs tors. theta energy: -90.602 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1176.264817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.264817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.588909 (E_RNA) where: Base-Base interactions energy: -825.289 where: short stacking energy: -345.952 Base-Backbone interact. energy: -1.961 local terms energy: -350.339379 where: bonds (distance) C4'-P energy: -61.406 bonds (distance) P-C4' energy: -70.135 flat angles C4'-P-C4' energy: -70.374 flat angles P-C4'-P energy: -51.048 tors. eta vs tors. theta energy: -97.377 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1078.706037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.706037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.464784 (E_RNA) where: Base-Base interactions energy: -763.428 where: short stacking energy: -321.280 Base-Backbone interact. energy: -2.624 local terms energy: -318.412517 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -62.503 flat angles C4'-P-C4' energy: -74.758 flat angles P-C4'-P energy: -46.557 tors. eta vs tors. theta energy: -81.745 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1055.679692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.679692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.813519 (E_RNA) where: Base-Base interactions energy: -749.974 where: short stacking energy: -312.104 Base-Backbone interact. energy: -1.296 local terms energy: -306.544117 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -81.728 flat angles C4'-P-C4' energy: -61.887 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -86.158 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1006.071207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.071207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.459016 (E_RNA) where: Base-Base interactions energy: -700.170 where: short stacking energy: -289.069 Base-Backbone interact. energy: 0.097 local terms energy: -307.385940 where: bonds (distance) C4'-P energy: -62.838 bonds (distance) P-C4' energy: -55.795 flat angles C4'-P-C4' energy: -74.024 flat angles P-C4'-P energy: -48.096 tors. eta vs tors. theta energy: -66.633 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. 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: -1428.348111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.348111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.006836 (E_RNA) where: Base-Base interactions energy: -1000.220 where: short stacking energy: -428.572 Base-Backbone interact. energy: -0.146 local terms energy: -428.641584 where: bonds (distance) C4'-P energy: -76.789 bonds (distance) P-C4' energy: -82.127 flat angles C4'-P-C4' energy: -78.568 flat angles P-C4'-P energy: -64.288 tors. eta vs tors. theta energy: -126.869 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1398.938812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.938812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.725466 (E_RNA) where: Base-Base interactions energy: -983.491 where: short stacking energy: -429.590 Base-Backbone interact. energy: 1.840 local terms energy: -418.074053 where: bonds (distance) C4'-P energy: -66.295 bonds (distance) P-C4' energy: -72.423 flat angles C4'-P-C4' energy: -91.476 flat angles P-C4'-P energy: -56.081 tors. eta vs tors. theta energy: -131.800 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1397.780834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.780834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.325213 (E_RNA) where: Base-Base interactions energy: -998.210 where: short stacking energy: -430.041 Base-Backbone interact. energy: 1.149 local terms energy: -401.264399 where: bonds (distance) C4'-P energy: -63.028 bonds (distance) P-C4' energy: -69.780 flat angles C4'-P-C4' energy: -88.386 flat angles P-C4'-P energy: -62.083 tors. eta vs tors. theta energy: -117.987 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1362.122617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.122617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.476447 (E_RNA) where: Base-Base interactions energy: -948.311 where: short stacking energy: -404.530 Base-Backbone interact. energy: -2.068 local terms energy: -412.097517 where: bonds (distance) C4'-P energy: -61.922 bonds (distance) P-C4' energy: -79.280 flat angles C4'-P-C4' energy: -87.134 flat angles P-C4'-P energy: -61.118 tors. eta vs tors. theta energy: -122.644 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1274.791928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.791928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.234150 (E_RNA) where: Base-Base interactions energy: -898.448 where: short stacking energy: -366.861 Base-Backbone interact. energy: -1.756 local terms energy: -375.030973 where: bonds (distance) C4'-P energy: -75.074 bonds (distance) P-C4' energy: -74.106 flat angles C4'-P-C4' energy: -75.742 flat angles P-C4'-P energy: -43.968 tors. eta vs tors. theta energy: -106.142 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. 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: -1236.681887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.681887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.782419 (E_RNA) where: Base-Base interactions energy: -868.729 where: short stacking energy: -359.557 Base-Backbone interact. energy: -0.675 local terms energy: -369.377822 where: bonds (distance) C4'-P energy: -69.524 bonds (distance) P-C4' energy: -74.057 flat angles C4'-P-C4' energy: -78.188 flat angles P-C4'-P energy: -46.560 tors. eta vs tors. theta energy: -101.048 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1193.970084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.970084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.915769 (E_RNA) where: Base-Base interactions energy: -849.041 where: short stacking energy: -358.270 Base-Backbone interact. energy: -0.855 local terms energy: -345.019847 where: bonds (distance) C4'-P energy: -63.313 bonds (distance) P-C4' energy: -60.994 flat angles C4'-P-C4' energy: -75.148 flat angles P-C4'-P energy: -45.050 tors. eta vs tors. theta energy: -100.514 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1098.399877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.399877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.119482 (E_RNA) where: Base-Base interactions energy: -765.028 where: short stacking energy: -323.601 Base-Backbone interact. energy: -2.487 local terms energy: -339.603686 where: bonds (distance) C4'-P energy: -67.278 bonds (distance) P-C4' energy: -68.045 flat angles C4'-P-C4' energy: -72.313 flat angles P-C4'-P energy: -48.970 tors. eta vs tors. theta energy: -82.998 Dist. restrs. and SS energy: 8.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1051.233905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.233905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.964763 (E_RNA) where: Base-Base interactions energy: -729.245 where: short stacking energy: -313.126 Base-Backbone interact. energy: -1.442 local terms energy: -324.277970 where: bonds (distance) C4'-P energy: -54.757 bonds (distance) P-C4' energy: -68.012 flat angles C4'-P-C4' energy: -76.671 flat angles P-C4'-P energy: -48.348 tors. eta vs tors. theta energy: -76.490 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -949.479185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.479185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.174572 (E_RNA) where: Base-Base interactions energy: -648.685 where: short stacking energy: -274.673 Base-Backbone interact. energy: 2.873 local terms energy: -305.362629 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -69.186 flat angles C4'-P-C4' energy: -73.201 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -70.581 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1442.101577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.101577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.519037 (E_RNA) where: Base-Base interactions energy: -1008.446 where: short stacking energy: -458.933 Base-Backbone interact. energy: -0.688 local terms energy: -433.384191 where: bonds (distance) C4'-P energy: -71.975 bonds (distance) P-C4' energy: -81.195 flat angles C4'-P-C4' energy: -85.746 flat angles P-C4'-P energy: -60.023 tors. eta vs tors. theta energy: -134.445 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1400.018449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.018449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.834914 (E_RNA) where: Base-Base interactions energy: -984.317 where: short stacking energy: -415.008 Base-Backbone interact. energy: -0.344 local terms energy: -416.174147 where: bonds (distance) C4'-P energy: -82.697 bonds (distance) P-C4' energy: -60.507 flat angles C4'-P-C4' energy: -90.703 flat angles P-C4'-P energy: -60.249 tors. eta vs tors. theta energy: -122.018 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1403.604460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.604460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.296677 (E_RNA) where: Base-Base interactions energy: -1001.343 where: short stacking energy: -429.093 Base-Backbone interact. energy: -1.545 local terms energy: -401.408422 where: bonds (distance) C4'-P energy: -66.959 bonds (distance) P-C4' energy: -69.736 flat angles C4'-P-C4' energy: -81.471 flat angles P-C4'-P energy: -61.333 tors. eta vs tors. theta energy: -121.910 Dist. restrs. and SS energy: 0.692 (S_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: 72 Temperature: 1.050000 Total energy: -1384.425390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.425390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.814594 (E_RNA) where: Base-Base interactions energy: -965.256 where: short stacking energy: -426.115 Base-Backbone interact. energy: -1.026 local terms energy: -418.532348 where: bonds (distance) C4'-P energy: -67.338 bonds (distance) P-C4' energy: -77.748 flat angles C4'-P-C4' energy: -88.750 flat angles P-C4'-P energy: -58.257 tors. eta vs tors. theta energy: -126.438 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1264.812381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.812381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.935357 (E_RNA) where: Base-Base interactions energy: -891.370 where: short stacking energy: -344.862 Base-Backbone interact. energy: -1.183 local terms energy: -373.382391 where: bonds (distance) C4'-P energy: -70.157 bonds (distance) P-C4' energy: -74.111 flat angles C4'-P-C4' energy: -77.591 flat angles P-C4'-P energy: -45.158 tors. eta vs tors. theta energy: -106.366 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. 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: -1204.276058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.276058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.951136 (E_RNA) where: Base-Base interactions energy: -868.889 where: short stacking energy: -354.594 Base-Backbone interact. energy: 0.440 local terms energy: -341.501883 where: bonds (distance) C4'-P energy: -70.484 bonds (distance) P-C4' energy: -55.474 flat angles C4'-P-C4' energy: -81.321 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -93.760 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1197.906179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.906179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.605918 (E_RNA) where: Base-Base interactions energy: -845.441 where: short stacking energy: -364.006 Base-Backbone interact. energy: -0.531 local terms energy: -352.634802 where: bonds (distance) C4'-P energy: -65.676 bonds (distance) P-C4' energy: -62.537 flat angles C4'-P-C4' energy: -70.771 flat angles P-C4'-P energy: -50.097 tors. eta vs tors. theta energy: -103.554 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1105.629844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.629844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.367431 (E_RNA) where: Base-Base interactions energy: -785.104 where: short stacking energy: -343.774 Base-Backbone interact. energy: -0.260 local terms energy: -329.003402 where: bonds (distance) C4'-P energy: -58.387 bonds (distance) P-C4' energy: -65.254 flat angles C4'-P-C4' energy: -79.601 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -83.825 Dist. restrs. and SS energy: 8.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1045.970415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.970415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.360113 (E_RNA) where: Base-Base interactions energy: -737.986 where: short stacking energy: -318.214 Base-Backbone interact. energy: 1.094 local terms energy: -311.467974 where: bonds (distance) C4'-P energy: -57.765 bonds (distance) P-C4' energy: -65.224 flat angles C4'-P-C4' energy: -60.924 flat angles P-C4'-P energy: -45.496 tors. eta vs tors. theta energy: -82.059 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -925.235567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.235567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.735378 (E_RNA) where: Base-Base interactions energy: -664.421 where: short stacking energy: -262.545 Base-Backbone interact. energy: -1.190 local terms energy: -261.123608 where: bonds (distance) C4'-P energy: -63.897 bonds (distance) P-C4' energy: -56.916 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1485.047811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.047811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.366671 (E_RNA) where: Base-Base interactions energy: -1034.976 where: short stacking energy: -468.464 Base-Backbone interact. energy: -0.970 local terms energy: -449.420291 where: bonds (distance) C4'-P energy: -75.022 bonds (distance) P-C4' energy: -75.464 flat angles C4'-P-C4' energy: -92.894 flat angles P-C4'-P energy: -72.771 tors. eta vs tors. theta energy: -133.270 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1410.577272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.577272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.885799 (E_RNA) where: Base-Base interactions energy: -1002.925 where: short stacking energy: -440.334 Base-Backbone interact. energy: -0.266 local terms energy: -407.694623 where: bonds (distance) C4'-P energy: -61.978 bonds (distance) P-C4' energy: -76.563 flat angles C4'-P-C4' energy: -84.255 flat angles P-C4'-P energy: -58.835 tors. eta vs tors. theta energy: -126.064 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1377.048307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.048307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.972281 (E_RNA) where: Base-Base interactions energy: -978.182 where: short stacking energy: -417.668 Base-Backbone interact. energy: -2.690 local terms energy: -397.100109 where: bonds (distance) C4'-P energy: -62.647 bonds (distance) P-C4' energy: -66.716 flat angles C4'-P-C4' energy: -86.799 flat angles P-C4'-P energy: -57.807 tors. eta vs tors. theta energy: -123.132 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. 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: -1340.190286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.190286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.745149 (E_RNA) where: Base-Base interactions energy: -951.104 where: short stacking energy: -403.933 Base-Backbone interact. energy: -2.458 local terms energy: -387.182723 where: bonds (distance) C4'-P energy: -69.433 bonds (distance) P-C4' energy: -66.256 flat angles C4'-P-C4' energy: -84.191 flat angles P-C4'-P energy: -49.552 tors. eta vs tors. theta energy: -117.752 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1340.162236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.162236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.613753 (E_RNA) where: Base-Base interactions energy: -942.935 where: short stacking energy: -408.078 Base-Backbone interact. energy: -2.413 local terms energy: -395.265879 where: bonds (distance) C4'-P energy: -67.579 bonds (distance) P-C4' energy: -65.443 flat angles C4'-P-C4' energy: -84.431 flat angles P-C4'-P energy: -49.261 tors. eta vs tors. theta energy: -128.553 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. 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: -1223.651552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.651552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.442387 (E_RNA) where: Base-Base interactions energy: -868.464 where: short stacking energy: -359.246 Base-Backbone interact. energy: -1.638 local terms energy: -355.340749 where: bonds (distance) C4'-P energy: -65.180 bonds (distance) P-C4' energy: -60.718 flat angles C4'-P-C4' energy: -80.153 flat angles P-C4'-P energy: -42.637 tors. eta vs tors. theta energy: -106.654 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1192.594023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.594023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.322940 (E_RNA) where: Base-Base interactions energy: -844.076 where: short stacking energy: -361.889 Base-Backbone interact. energy: -2.228 local terms energy: -347.018643 where: bonds (distance) C4'-P energy: -65.347 bonds (distance) P-C4' energy: -65.247 flat angles C4'-P-C4' energy: -82.507 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -93.835 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1067.172837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.172837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.630024 (E_RNA) where: Base-Base interactions energy: -742.862 where: short stacking energy: -321.560 Base-Backbone interact. energy: 1.810 local terms energy: -334.578043 where: bonds (distance) C4'-P energy: -69.001 bonds (distance) P-C4' energy: -68.785 flat angles C4'-P-C4' energy: -67.707 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -85.710 Dist. restrs. and SS energy: 8.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1099.663833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.663833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.011701 (E_RNA) where: Base-Base interactions energy: -756.214 where: short stacking energy: -325.991 Base-Backbone interact. energy: -0.650 local terms energy: -345.147858 where: bonds (distance) C4'-P energy: -54.923 bonds (distance) P-C4' energy: -69.033 flat angles C4'-P-C4' energy: -80.790 flat angles P-C4'-P energy: -48.754 tors. eta vs tors. theta energy: -91.648 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -987.970517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.970517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.683158 (E_RNA) where: Base-Base interactions energy: -683.571 where: short stacking energy: -282.349 Base-Backbone interact. energy: -0.928 local terms energy: -304.184170 where: bonds (distance) C4'-P energy: -69.562 bonds (distance) P-C4' energy: -69.479 flat angles C4'-P-C4' energy: -64.153 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -63.902 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1452.483903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.483903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.731140 (E_RNA) where: Base-Base interactions energy: -1013.886 where: short stacking energy: -459.493 Base-Backbone interact. energy: -1.001 local terms energy: -437.844366 where: bonds (distance) C4'-P energy: -73.897 bonds (distance) P-C4' energy: -80.274 flat angles C4'-P-C4' energy: -94.105 flat angles P-C4'-P energy: -55.115 tors. eta vs tors. theta energy: -134.453 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1416.133808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.133808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.752491 (E_RNA) where: Base-Base interactions energy: -1000.149 where: short stacking energy: -436.441 Base-Backbone interact. energy: -1.050 local terms energy: -415.553859 where: bonds (distance) C4'-P energy: -61.695 bonds (distance) P-C4' energy: -76.318 flat angles C4'-P-C4' energy: -84.810 flat angles P-C4'-P energy: -67.053 tors. eta vs tors. theta energy: -125.678 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1393.320441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.320441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.709421 (E_RNA) where: Base-Base interactions energy: -990.493 where: short stacking energy: -427.083 Base-Backbone interact. energy: -1.054 local terms energy: -402.162365 where: bonds (distance) C4'-P energy: -72.298 bonds (distance) P-C4' energy: -59.746 flat angles C4'-P-C4' energy: -86.262 flat angles P-C4'-P energy: -58.380 tors. eta vs tors. theta energy: -125.477 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. 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: -1309.507937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.507937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.566688 (E_RNA) where: Base-Base interactions energy: -924.999 where: short stacking energy: -413.428 Base-Backbone interact. energy: -2.608 local terms energy: -382.959962 where: bonds (distance) C4'-P energy: -64.351 bonds (distance) P-C4' energy: -72.120 flat angles C4'-P-C4' energy: -82.532 flat angles P-C4'-P energy: -49.721 tors. eta vs tors. theta energy: -114.235 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1332.428789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.428789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.646084 (E_RNA) where: Base-Base interactions energy: -945.044 where: short stacking energy: -390.677 Base-Backbone interact. energy: -0.390 local terms energy: -388.211592 where: bonds (distance) C4'-P energy: -67.209 bonds (distance) P-C4' energy: -73.873 flat angles C4'-P-C4' energy: -86.674 flat angles P-C4'-P energy: -44.143 tors. eta vs tors. theta energy: -116.312 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. 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: -1240.744136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.744136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.058465 (E_RNA) where: Base-Base interactions energy: -884.722 where: short stacking energy: -371.785 Base-Backbone interact. energy: 4.212 local terms energy: -363.549309 where: bonds (distance) C4'-P energy: -75.337 bonds (distance) P-C4' energy: -60.213 flat angles C4'-P-C4' energy: -80.242 flat angles P-C4'-P energy: -43.166 tors. eta vs tors. theta energy: -104.590 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1219.273108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.273108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.315913 (E_RNA) where: Base-Base interactions energy: -844.150 where: short stacking energy: -353.750 Base-Backbone interact. energy: 0.068 local terms energy: -377.233701 where: bonds (distance) C4'-P energy: -57.439 bonds (distance) P-C4' energy: -78.696 flat angles C4'-P-C4' energy: -86.390 flat angles P-C4'-P energy: -55.618 tors. eta vs tors. theta energy: -99.090 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1133.991671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.991671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.151861 (E_RNA) where: Base-Base interactions energy: -796.221 where: short stacking energy: -322.664 Base-Backbone interact. energy: -1.026 local terms energy: -339.904872 where: bonds (distance) C4'-P energy: -56.149 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -77.420 flat angles P-C4'-P energy: -52.114 tors. eta vs tors. theta energy: -98.010 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. 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: -1048.933199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.933199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.912274 (E_RNA) where: Base-Base interactions energy: -726.537 where: short stacking energy: -304.819 Base-Backbone interact. energy: 0.607 local terms energy: -324.982838 where: bonds (distance) C4'-P energy: -71.441 bonds (distance) P-C4' energy: -65.358 flat angles C4'-P-C4' energy: -64.336 flat angles P-C4'-P energy: -41.508 tors. eta vs tors. theta energy: -82.340 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -942.903142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.903142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.848716 (E_RNA) where: Base-Base interactions energy: -673.699 where: short stacking energy: -276.403 Base-Backbone interact. energy: 0.280 local terms energy: -270.429194 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -66.727 flat angles C4'-P-C4' energy: -58.039 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -66.458 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1448.894752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.894752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.170235 (E_RNA) where: Base-Base interactions energy: -1017.717 where: short stacking energy: -457.893 Base-Backbone interact. energy: -0.783 local terms energy: -430.670444 where: bonds (distance) C4'-P energy: -74.230 bonds (distance) P-C4' energy: -71.371 flat angles C4'-P-C4' energy: -88.092 flat angles P-C4'-P energy: -61.418 tors. eta vs tors. theta energy: -135.559 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1428.388089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.388089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.859774 (E_RNA) where: Base-Base interactions energy: -993.750 where: short stacking energy: -440.523 Base-Backbone interact. energy: 2.249 local terms energy: -437.358736 where: bonds (distance) C4'-P energy: -70.662 bonds (distance) P-C4' energy: -77.836 flat angles C4'-P-C4' energy: -91.508 flat angles P-C4'-P energy: -69.749 tors. eta vs tors. theta energy: -127.604 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1396.340297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.340297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.096724 (E_RNA) where: Base-Base interactions energy: -1002.582 where: short stacking energy: -405.516 Base-Backbone interact. energy: -0.718 local terms energy: -393.796884 where: bonds (distance) C4'-P energy: -78.197 bonds (distance) P-C4' energy: -70.572 flat angles C4'-P-C4' energy: -78.076 flat angles P-C4'-P energy: -50.692 tors. eta vs tors. theta energy: -116.259 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1353.141655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.141655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.487839 (E_RNA) where: Base-Base interactions energy: -955.011 where: short stacking energy: -409.525 Base-Backbone interact. energy: -0.221 local terms energy: -398.255793 where: bonds (distance) C4'-P energy: -69.684 bonds (distance) P-C4' energy: -70.791 flat angles C4'-P-C4' energy: -76.383 flat angles P-C4'-P energy: -63.174 tors. eta vs tors. theta energy: -118.224 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1285.444522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.444522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.498431 (E_RNA) where: Base-Base interactions energy: -913.037 where: short stacking energy: -376.265 Base-Backbone interact. energy: -1.003 local terms energy: -372.458464 where: bonds (distance) C4'-P energy: -60.024 bonds (distance) P-C4' energy: -66.183 flat angles C4'-P-C4' energy: -88.539 flat angles P-C4'-P energy: -50.670 tors. eta vs tors. theta energy: -107.042 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. 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: -1251.366685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.366685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.605018 (E_RNA) where: Base-Base interactions energy: -892.571 where: short stacking energy: -374.528 Base-Backbone interact. energy: 3.665 local terms energy: -363.698229 where: bonds (distance) C4'-P energy: -61.277 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -80.902 flat angles P-C4'-P energy: -58.068 tors. eta vs tors. theta energy: -106.754 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1207.232819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.232819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.560724 (E_RNA) where: Base-Base interactions energy: -845.057 where: short stacking energy: -346.777 Base-Backbone interact. energy: -1.703 local terms energy: -360.801008 where: bonds (distance) C4'-P energy: -62.536 bonds (distance) P-C4' energy: -74.705 flat angles C4'-P-C4' energy: -77.050 flat angles P-C4'-P energy: -47.454 tors. eta vs tors. theta energy: -99.056 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1110.766721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.766721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.511579 (E_RNA) where: Base-Base interactions energy: -796.901 where: short stacking energy: -334.020 Base-Backbone interact. energy: -2.795 local terms energy: -314.815444 where: bonds (distance) C4'-P energy: -64.608 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -72.933 flat angles P-C4'-P energy: -43.045 tors. eta vs tors. theta energy: -88.605 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1096.036207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.036207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.630348 (E_RNA) where: Base-Base interactions energy: -779.723 where: short stacking energy: -340.754 Base-Backbone interact. energy: 2.310 local terms energy: -324.217865 where: bonds (distance) C4'-P energy: -60.541 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -76.244 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -100.550 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -959.211447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.211447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.072795 (E_RNA) where: Base-Base interactions energy: -657.469 where: short stacking energy: -287.563 Base-Backbone interact. energy: -2.423 local terms energy: -304.180462 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -68.736 flat angles C4'-P-C4' energy: -71.304 flat angles P-C4'-P energy: -42.988 tors. eta vs tors. theta energy: -80.229 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1472.877934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.877934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.746786 (E_RNA) where: Base-Base interactions energy: -1011.836 where: short stacking energy: -442.520 Base-Backbone interact. energy: 0.019 local terms energy: -461.930035 where: bonds (distance) C4'-P energy: -83.925 bonds (distance) P-C4' energy: -83.326 flat angles C4'-P-C4' energy: -92.798 flat angles P-C4'-P energy: -68.322 tors. eta vs tors. theta energy: -133.558 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1402.020789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.020789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.533777 (E_RNA) where: Base-Base interactions energy: -999.511 where: short stacking energy: -414.988 Base-Backbone interact. energy: -2.435 local terms energy: -400.588208 where: bonds (distance) C4'-P energy: -69.204 bonds (distance) P-C4' energy: -76.149 flat angles C4'-P-C4' energy: -78.187 flat angles P-C4'-P energy: -54.645 tors. eta vs tors. theta energy: -122.402 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1376.302819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.302819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.824519 (E_RNA) where: Base-Base interactions energy: -954.830 where: short stacking energy: -419.974 Base-Backbone interact. energy: -2.840 local terms energy: -419.153829 where: bonds (distance) C4'-P energy: -72.166 bonds (distance) P-C4' energy: -77.761 flat angles C4'-P-C4' energy: -83.998 flat angles P-C4'-P energy: -64.456 tors. eta vs tors. theta energy: -120.773 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1357.245093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.245093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.301236 (E_RNA) where: Base-Base interactions energy: -977.952 where: short stacking energy: -408.002 Base-Backbone interact. energy: 0.868 local terms energy: -381.217197 where: bonds (distance) C4'-P energy: -67.661 bonds (distance) P-C4' energy: -74.476 flat angles C4'-P-C4' energy: -80.488 flat angles P-C4'-P energy: -50.256 tors. eta vs tors. theta energy: -108.336 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1272.327180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.327180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.404213 (E_RNA) where: Base-Base interactions energy: -900.349 where: short stacking energy: -374.962 Base-Backbone interact. energy: -0.538 local terms energy: -372.517350 where: bonds (distance) C4'-P energy: -73.013 bonds (distance) P-C4' energy: -70.357 flat angles C4'-P-C4' energy: -77.696 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -108.070 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. 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: -1234.805051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.805051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.109739 (E_RNA) where: Base-Base interactions energy: -888.161 where: short stacking energy: -364.656 Base-Backbone interact. energy: -0.619 local terms energy: -347.329382 where: bonds (distance) C4'-P energy: -70.060 bonds (distance) P-C4' energy: -63.156 flat angles C4'-P-C4' energy: -70.499 flat angles P-C4'-P energy: -43.494 tors. eta vs tors. theta energy: -100.121 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1225.397007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.397007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.280244 (E_RNA) where: Base-Base interactions energy: -872.293 where: short stacking energy: -344.230 Base-Backbone interact. energy: -0.683 local terms energy: -353.303835 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -67.969 flat angles C4'-P-C4' energy: -79.891 flat angles P-C4'-P energy: -49.952 tors. eta vs tors. theta energy: -99.185 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1124.023434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.023434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.656142 (E_RNA) where: Base-Base interactions energy: -804.994 where: short stacking energy: -328.429 Base-Backbone interact. energy: -1.501 local terms energy: -319.160497 where: bonds (distance) C4'-P energy: -59.819 bonds (distance) P-C4' energy: -56.736 flat angles C4'-P-C4' energy: -57.474 flat angles P-C4'-P energy: -49.768 tors. eta vs tors. theta energy: -95.363 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1064.392807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.392807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.860892 (E_RNA) where: Base-Base interactions energy: -777.602 where: short stacking energy: -323.147 Base-Backbone interact. energy: 5.810 local terms energy: -296.068235 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -62.379 flat angles C4'-P-C4' energy: -60.582 flat angles P-C4'-P energy: -41.190 tors. eta vs tors. theta energy: -82.145 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -907.292615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.292615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.703699 (E_RNA) where: Base-Base interactions energy: -646.744 where: short stacking energy: -269.902 Base-Backbone interact. energy: -1.073 local terms energy: -264.886597 where: bonds (distance) C4'-P energy: -62.706 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -67.183 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1458.237266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.237266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.008992 (E_RNA) where: Base-Base interactions energy: -1007.127 where: short stacking energy: -454.634 Base-Backbone interact. energy: -0.896 local terms energy: -450.986526 where: bonds (distance) C4'-P energy: -79.045 bonds (distance) P-C4' energy: -82.137 flat angles C4'-P-C4' energy: -94.750 flat angles P-C4'-P energy: -56.673 tors. eta vs tors. theta energy: -138.381 Dist. restrs. and SS energy: 0.772 (S_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: -1391.449883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.449883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.991025 (E_RNA) where: Base-Base interactions energy: -984.596 where: short stacking energy: -430.182 Base-Backbone interact. energy: -1.506 local terms energy: -405.889022 where: bonds (distance) C4'-P energy: -63.075 bonds (distance) P-C4' energy: -68.226 flat angles C4'-P-C4' energy: -85.736 flat angles P-C4'-P energy: -66.740 tors. eta vs tors. theta energy: -122.112 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1381.132149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.132149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.260074 (E_RNA) where: Base-Base interactions energy: -967.794 where: short stacking energy: -428.836 Base-Backbone interact. energy: -1.765 local terms energy: -412.701552 where: bonds (distance) C4'-P energy: -69.203 bonds (distance) P-C4' energy: -75.509 flat angles C4'-P-C4' energy: -88.528 flat angles P-C4'-P energy: -54.489 tors. eta vs tors. theta energy: -124.972 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1326.601600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.601600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.316217 (E_RNA) where: Base-Base interactions energy: -936.700 where: short stacking energy: -364.785 Base-Backbone interact. energy: 1.081 local terms energy: -391.697658 where: bonds (distance) C4'-P energy: -66.218 bonds (distance) P-C4' energy: -73.526 flat angles C4'-P-C4' energy: -86.037 flat angles P-C4'-P energy: -58.780 tors. eta vs tors. theta energy: -107.137 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. 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: -1303.138482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.138482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.795199 (E_RNA) where: Base-Base interactions energy: -933.909 where: short stacking energy: -391.891 Base-Backbone interact. energy: 1.976 local terms energy: -371.862014 where: bonds (distance) C4'-P energy: -64.701 bonds (distance) P-C4' energy: -60.862 flat angles C4'-P-C4' energy: -81.007 flat angles P-C4'-P energy: -54.084 tors. eta vs tors. theta energy: -111.208 Dist. restrs. and SS energy: 0.657 (S_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: 77 Temperature: 1.150000 Total energy: -1247.693948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.693948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.262529 (E_RNA) where: Base-Base interactions energy: -893.112 where: short stacking energy: -346.224 Base-Backbone interact. energy: -1.502 local terms energy: -353.648842 where: bonds (distance) C4'-P energy: -60.678 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -76.691 flat angles P-C4'-P energy: -56.551 tors. eta vs tors. theta energy: -98.429 Dist. restrs. and SS energy: 0.569 (S_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: 77 Temperature: 1.200000 Total energy: -1201.500171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.500171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.785798 (E_RNA) where: Base-Base interactions energy: -860.748 where: short stacking energy: -360.693 Base-Backbone interact. energy: -1.242 local terms energy: -340.796009 where: bonds (distance) C4'-P energy: -67.844 bonds (distance) P-C4' energy: -62.570 flat angles C4'-P-C4' energy: -67.203 flat angles P-C4'-P energy: -44.293 tors. eta vs tors. theta energy: -98.886 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1110.192904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.192904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.385884 (E_RNA) where: Base-Base interactions energy: -783.098 where: short stacking energy: -313.708 Base-Backbone interact. energy: -0.164 local terms energy: -328.123271 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -66.218 flat angles C4'-P-C4' energy: -79.703 flat angles P-C4'-P energy: -48.505 tors. eta vs tors. theta energy: -82.472 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1068.879063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.879063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.756016 (E_RNA) where: Base-Base interactions energy: -770.414 where: short stacking energy: -320.335 Base-Backbone interact. energy: 1.306 local terms energy: -308.648422 where: bonds (distance) C4'-P energy: -56.855 bonds (distance) P-C4' energy: -62.058 flat angles C4'-P-C4' energy: -78.114 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -84.277 Dist. restrs. and SS energy: 8.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1018.809879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.809879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.065744 (E_RNA) where: Base-Base interactions energy: -731.456 where: short stacking energy: -287.387 Base-Backbone interact. energy: 0.206 local terms energy: -289.815139 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -58.286 flat angles C4'-P-C4' energy: -60.501 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -83.510 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1453.442493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.442493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.034736 (E_RNA) where: Base-Base interactions energy: -1011.843 where: short stacking energy: -447.148 Base-Backbone interact. energy: -2.117 local terms energy: -440.074734 where: bonds (distance) C4'-P energy: -78.430 bonds (distance) P-C4' energy: -77.416 flat angles C4'-P-C4' energy: -88.887 flat angles P-C4'-P energy: -63.498 tors. eta vs tors. theta energy: -131.844 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1406.718406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.718406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.343592 (E_RNA) where: Base-Base interactions energy: -976.966 where: short stacking energy: -421.195 Base-Backbone interact. energy: -0.790 local terms energy: -429.587883 where: bonds (distance) C4'-P energy: -67.442 bonds (distance) P-C4' energy: -81.344 flat angles C4'-P-C4' energy: -87.964 flat angles P-C4'-P energy: -65.064 tors. eta vs tors. theta energy: -127.775 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1379.429877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.429877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.851239 (E_RNA) where: Base-Base interactions energy: -983.981 where: short stacking energy: -412.198 Base-Backbone interact. energy: 0.258 local terms energy: -396.128242 where: bonds (distance) C4'-P energy: -53.429 bonds (distance) P-C4' energy: -80.548 flat angles C4'-P-C4' energy: -82.520 flat angles P-C4'-P energy: -63.195 tors. eta vs tors. theta energy: -116.436 Dist. restrs. and SS energy: 0.421 (S_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: 78 Temperature: 1.050000 Total energy: -1342.000504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.000504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.731921 (E_RNA) where: Base-Base interactions energy: -943.285 where: short stacking energy: -390.438 Base-Backbone interact. energy: -2.002 local terms energy: -397.445486 where: bonds (distance) C4'-P energy: -69.329 bonds (distance) P-C4' energy: -73.621 flat angles C4'-P-C4' energy: -81.666 flat angles P-C4'-P energy: -59.052 tors. eta vs tors. theta energy: -113.777 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. 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: -1322.165824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.165824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.058988 (E_RNA) where: Base-Base interactions energy: -954.342 where: short stacking energy: -410.265 Base-Backbone interact. energy: -0.912 local terms energy: -367.805406 where: bonds (distance) C4'-P energy: -61.867 bonds (distance) P-C4' energy: -65.767 flat angles C4'-P-C4' energy: -71.935 flat angles P-C4'-P energy: -54.813 tors. eta vs tors. theta energy: -113.423 Dist. restrs. and SS energy: 0.893 (S_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: 78 Temperature: 1.150000 Total energy: -1300.012782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.012782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.011187 (E_RNA) where: Base-Base interactions energy: -925.685 where: short stacking energy: -380.293 Base-Backbone interact. energy: -0.964 local terms energy: -374.361719 where: bonds (distance) C4'-P energy: -54.261 bonds (distance) P-C4' energy: -70.521 flat angles C4'-P-C4' energy: -79.098 flat angles P-C4'-P energy: -51.739 tors. eta vs tors. theta energy: -118.743 Dist. restrs. and SS energy: 0.998 (S_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: 78 Temperature: 1.200000 Total energy: -1221.333456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.333456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.338178 (E_RNA) where: Base-Base interactions energy: -847.205 where: short stacking energy: -351.867 Base-Backbone interact. energy: -1.923 local terms energy: -373.209861 where: bonds (distance) C4'-P energy: -65.605 bonds (distance) P-C4' energy: -63.360 flat angles C4'-P-C4' energy: -83.917 flat angles P-C4'-P energy: -52.542 tors. eta vs tors. theta energy: -107.785 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1110.143630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.143630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.961930 (E_RNA) where: Base-Base interactions energy: -792.255 where: short stacking energy: -326.685 Base-Backbone interact. energy: -0.677 local terms energy: -326.030558 where: bonds (distance) C4'-P energy: -57.946 bonds (distance) P-C4' energy: -73.844 flat angles C4'-P-C4' energy: -70.772 flat angles P-C4'-P energy: -40.009 tors. eta vs tors. theta energy: -83.460 Dist. restrs. and SS energy: 8.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1013.708796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.708796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.784849 (E_RNA) where: Base-Base interactions energy: -721.069 where: short stacking energy: -296.263 Base-Backbone interact. energy: -0.037 local terms energy: -294.679315 where: bonds (distance) C4'-P energy: -60.879 bonds (distance) P-C4' energy: -51.806 flat angles C4'-P-C4' energy: -66.932 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -74.539 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1003.893122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.893122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.746193 (E_RNA) where: Base-Base interactions energy: -707.803 where: short stacking energy: -291.359 Base-Backbone interact. energy: -2.288 local terms energy: -302.655957 where: bonds (distance) C4'-P energy: -57.008 bonds (distance) P-C4' energy: -72.678 flat angles C4'-P-C4' energy: -67.445 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -73.609 Dist. restrs. and SS energy: 8.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1440.723488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.723488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.450537 (E_RNA) where: Base-Base interactions energy: -1006.723 where: short stacking energy: -433.644 Base-Backbone interact. energy: -1.407 local terms energy: -433.320911 where: bonds (distance) C4'-P energy: -79.976 bonds (distance) P-C4' energy: -80.229 flat angles C4'-P-C4' energy: -88.781 flat angles P-C4'-P energy: -54.398 tors. eta vs tors. theta energy: -129.936 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1412.332004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.332004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.722583 (E_RNA) where: Base-Base interactions energy: -987.795 where: short stacking energy: -425.105 Base-Backbone interact. energy: -0.430 local terms energy: -424.497065 where: bonds (distance) C4'-P energy: -73.673 bonds (distance) P-C4' energy: -73.209 flat angles C4'-P-C4' energy: -88.042 flat angles P-C4'-P energy: -64.316 tors. eta vs tors. theta energy: -125.258 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1409.727097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.727097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.379072 (E_RNA) where: Base-Base interactions energy: -1021.504 where: short stacking energy: -428.049 Base-Backbone interact. energy: 5.341 local terms energy: -394.215902 where: bonds (distance) C4'-P energy: -62.117 bonds (distance) P-C4' energy: -66.443 flat angles C4'-P-C4' energy: -88.370 flat angles P-C4'-P energy: -55.050 tors. eta vs tors. theta energy: -122.236 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1326.190630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.190630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.761591 (E_RNA) where: Base-Base interactions energy: -928.441 where: short stacking energy: -406.362 Base-Backbone interact. energy: -3.128 local terms energy: -395.193185 where: bonds (distance) C4'-P energy: -76.089 bonds (distance) P-C4' energy: -73.494 flat angles C4'-P-C4' energy: -87.394 flat angles P-C4'-P energy: -47.082 tors. eta vs tors. theta energy: -111.133 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1321.854553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.854553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.716377 (E_RNA) where: Base-Base interactions energy: -935.423 where: short stacking energy: -395.340 Base-Backbone interact. energy: -0.917 local terms energy: -386.376521 where: bonds (distance) C4'-P energy: -58.108 bonds (distance) P-C4' energy: -63.353 flat angles C4'-P-C4' energy: -77.756 flat angles P-C4'-P energy: -61.113 tors. eta vs tors. theta energy: -126.047 Dist. restrs. and SS energy: 0.862 (S_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: 79 Temperature: 1.150000 Total energy: -1274.246043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.246043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.444666 (E_RNA) where: Base-Base interactions energy: -902.572 where: short stacking energy: -368.963 Base-Backbone interact. energy: -0.816 local terms energy: -373.055936 where: bonds (distance) C4'-P energy: -75.608 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -78.872 flat angles P-C4'-P energy: -51.641 tors. eta vs tors. theta energy: -112.434 Dist. restrs. and SS energy: 2.199 (S_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: 79 Temperature: 1.200000 Total energy: -1215.385516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.385516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.270896 (E_RNA) where: Base-Base interactions energy: -848.795 where: short stacking energy: -354.334 Base-Backbone interact. energy: -0.422 local terms energy: -369.054238 where: bonds (distance) C4'-P energy: -63.659 bonds (distance) P-C4' energy: -67.248 flat angles C4'-P-C4' energy: -80.913 flat angles P-C4'-P energy: -46.886 tors. eta vs tors. theta energy: -110.348 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1127.675793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.675793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.205642 (E_RNA) where: Base-Base interactions energy: -813.202 where: short stacking energy: -317.589 Base-Backbone interact. energy: 0.379 local terms energy: -321.381862 where: bonds (distance) C4'-P energy: -54.554 bonds (distance) P-C4' energy: -64.005 flat angles C4'-P-C4' energy: -74.084 flat angles P-C4'-P energy: -41.238 tors. eta vs tors. theta energy: -87.501 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1051.919623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.919623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.261373 (E_RNA) where: Base-Base interactions energy: -741.034 where: short stacking energy: -317.191 Base-Backbone interact. energy: -0.385 local terms energy: -311.842071 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -59.615 flat angles C4'-P-C4' energy: -73.521 flat angles P-C4'-P energy: -51.934 tors. eta vs tors. theta energy: -79.956 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1055.414670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.414670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.413954 (E_RNA) where: Base-Base interactions energy: -778.372 where: short stacking energy: -314.055 Base-Backbone interact. energy: 1.067 local terms energy: -287.109218 where: bonds (distance) C4'-P energy: -53.956 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -69.196 flat angles P-C4'-P energy: -41.541 tors. eta vs tors. theta energy: -82.306 Dist. restrs. and SS energy: 8.999 (S_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: 80 Temperature: 0.900000 Total energy: -1438.369942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.369942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.676529 (E_RNA) where: Base-Base interactions energy: -999.814 where: short stacking energy: -432.457 Base-Backbone interact. energy: -1.356 local terms energy: -437.506429 where: bonds (distance) C4'-P energy: -74.652 bonds (distance) P-C4' energy: -79.161 flat angles C4'-P-C4' energy: -90.214 flat angles P-C4'-P energy: -68.734 tors. eta vs tors. theta energy: -124.746 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1429.866029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.866029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.288412 (E_RNA) where: Base-Base interactions energy: -999.105 where: short stacking energy: -438.591 Base-Backbone interact. energy: 2.719 local terms energy: -433.902115 where: bonds (distance) C4'-P energy: -73.985 bonds (distance) P-C4' energy: -72.531 flat angles C4'-P-C4' energy: -93.348 flat angles P-C4'-P energy: -67.201 tors. eta vs tors. theta energy: -126.836 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1397.353704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.353704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.213421 (E_RNA) where: Base-Base interactions energy: -993.838 where: short stacking energy: -418.537 Base-Backbone interact. energy: -1.118 local terms energy: -403.256909 where: bonds (distance) C4'-P energy: -72.950 bonds (distance) P-C4' energy: -70.690 flat angles C4'-P-C4' energy: -86.606 flat angles P-C4'-P energy: -49.875 tors. eta vs tors. theta energy: -123.135 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1355.909346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.909346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.852753 (E_RNA) where: Base-Base interactions energy: -947.721 where: short stacking energy: -415.620 Base-Backbone interact. energy: -1.354 local terms energy: -407.778234 where: bonds (distance) C4'-P energy: -68.006 bonds (distance) P-C4' energy: -70.682 flat angles C4'-P-C4' energy: -89.239 flat angles P-C4'-P energy: -58.901 tors. eta vs tors. theta energy: -120.950 Dist. restrs. and SS energy: 0.943 (S_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: 80 Temperature: 1.100000 Total energy: -1323.866375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.866375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.396820 (E_RNA) where: Base-Base interactions energy: -931.794 where: short stacking energy: -402.542 Base-Backbone interact. energy: -1.253 local terms energy: -392.350511 where: bonds (distance) C4'-P energy: -64.046 bonds (distance) P-C4' energy: -70.428 flat angles C4'-P-C4' energy: -81.010 flat angles P-C4'-P energy: -48.158 tors. eta vs tors. theta energy: -128.708 Dist. restrs. and SS energy: 1.530 (S_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: 80 Temperature: 1.150000 Total energy: -1269.688345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.688345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.302166 (E_RNA) where: Base-Base interactions energy: -878.858 where: short stacking energy: -360.241 Base-Backbone interact. energy: -2.657 local terms energy: -388.786835 where: bonds (distance) C4'-P energy: -62.826 bonds (distance) P-C4' energy: -74.009 flat angles C4'-P-C4' energy: -79.245 flat angles P-C4'-P energy: -57.046 tors. eta vs tors. theta energy: -115.660 Dist. restrs. and SS energy: 0.614 (S_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: 80 Temperature: 1.200000 Total energy: -1224.455520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.455520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.843923 (E_RNA) where: Base-Base interactions energy: -877.206 where: short stacking energy: -359.802 Base-Backbone interact. energy: 0.378 local terms energy: -353.015933 where: bonds (distance) C4'-P energy: -65.667 bonds (distance) P-C4' energy: -62.731 flat angles C4'-P-C4' energy: -80.148 flat angles P-C4'-P energy: -46.458 tors. eta vs tors. theta energy: -98.012 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1115.316009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.316009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.978645 (E_RNA) where: Base-Base interactions energy: -799.968 where: short stacking energy: -316.952 Base-Backbone interact. energy: -1.885 local terms energy: -315.125637 where: bonds (distance) C4'-P energy: -63.088 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -70.887 flat angles P-C4'-P energy: -39.953 tors. eta vs tors. theta energy: -91.168 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1109.293934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.293934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.737463 (E_RNA) where: Base-Base interactions energy: -783.297 where: short stacking energy: -316.326 Base-Backbone interact. energy: 0.787 local terms energy: -331.226930 where: bonds (distance) C4'-P energy: -58.393 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -77.236 flat angles P-C4'-P energy: -49.198 tors. eta vs tors. theta energy: -98.114 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -927.563962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.563962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.553997 (E_RNA) where: Base-Base interactions energy: -643.811 where: short stacking energy: -264.477 Base-Backbone interact. energy: -0.953 local terms energy: -283.789698 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -64.856 flat angles C4'-P-C4' energy: -67.745 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -63.354 Dist. restrs. and SS energy: 0.990 (S_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: 81 Temperature: 0.900000 Total energy: -1447.057600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.057600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.485826 (E_RNA) where: Base-Base interactions energy: -1001.056 where: short stacking energy: -448.671 Base-Backbone interact. energy: -0.585 local terms energy: -445.845469 where: bonds (distance) C4'-P energy: -82.096 bonds (distance) P-C4' energy: -80.476 flat angles C4'-P-C4' energy: -90.061 flat angles P-C4'-P energy: -59.676 tors. eta vs tors. theta energy: -133.537 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1388.836383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.836383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.982646 (E_RNA) where: Base-Base interactions energy: -961.070 where: short stacking energy: -436.601 Base-Backbone interact. energy: -0.796 local terms energy: -427.116170 where: bonds (distance) C4'-P energy: -79.208 bonds (distance) P-C4' energy: -74.606 flat angles C4'-P-C4' energy: -86.946 flat angles P-C4'-P energy: -65.494 tors. eta vs tors. theta energy: -120.862 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1384.005072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.005072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.987481 (E_RNA) where: Base-Base interactions energy: -977.793 where: short stacking energy: -411.926 Base-Backbone interact. energy: 0.838 local terms energy: -408.032816 where: bonds (distance) C4'-P energy: -78.924 bonds (distance) P-C4' energy: -66.702 flat angles C4'-P-C4' energy: -85.028 flat angles P-C4'-P energy: -57.821 tors. eta vs tors. theta energy: -119.558 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1338.185219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.185219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.024457 (E_RNA) where: Base-Base interactions energy: -952.678 where: short stacking energy: -415.414 Base-Backbone interact. energy: -0.341 local terms energy: -386.004973 where: bonds (distance) C4'-P energy: -58.337 bonds (distance) P-C4' energy: -75.027 flat angles C4'-P-C4' energy: -88.918 flat angles P-C4'-P energy: -44.158 tors. eta vs tors. theta energy: -119.565 Dist. restrs. and SS energy: 0.839 (S_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: 81 Temperature: 1.100000 Total energy: -1317.878994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.878994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.507657 (E_RNA) where: Base-Base interactions energy: -946.702 where: short stacking energy: -390.606 Base-Backbone interact. energy: -0.807 local terms energy: -370.999051 where: bonds (distance) C4'-P energy: -59.292 bonds (distance) P-C4' energy: -81.504 flat angles C4'-P-C4' energy: -79.439 flat angles P-C4'-P energy: -43.400 tors. eta vs tors. theta energy: -107.364 Dist. restrs. and SS energy: 0.629 (S_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: 81 Temperature: 1.150000 Total energy: -1260.626744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.626744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.308352 (E_RNA) where: Base-Base interactions energy: -902.801 where: short stacking energy: -380.809 Base-Backbone interact. energy: -0.083 local terms energy: -358.424632 where: bonds (distance) C4'-P energy: -51.617 bonds (distance) P-C4' energy: -63.154 flat angles C4'-P-C4' energy: -73.477 flat angles P-C4'-P energy: -60.277 tors. eta vs tors. theta energy: -109.899 Dist. restrs. and SS energy: 0.682 (S_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: 81 Temperature: 1.200000 Total energy: -1209.669976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.669976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.390698 (E_RNA) where: Base-Base interactions energy: -870.288 where: short stacking energy: -357.620 Base-Backbone interact. energy: -2.720 local terms energy: -342.382519 where: bonds (distance) C4'-P energy: -59.052 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -75.590 flat angles P-C4'-P energy: -48.330 tors. eta vs tors. theta energy: -99.086 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1111.440869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.440869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.784083 (E_RNA) where: Base-Base interactions energy: -798.854 where: short stacking energy: -327.819 Base-Backbone interact. energy: 0.040 local terms energy: -315.970464 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -62.314 flat angles C4'-P-C4' energy: -71.460 flat angles P-C4'-P energy: -43.774 tors. eta vs tors. theta energy: -88.424 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1044.800192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.800192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.435586 (E_RNA) where: Base-Base interactions energy: -745.396 where: short stacking energy: -294.724 Base-Backbone interact. energy: -1.581 local terms energy: -303.458965 where: bonds (distance) C4'-P energy: -60.800 bonds (distance) P-C4' energy: -62.603 flat angles C4'-P-C4' energy: -62.857 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -89.045 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -927.552137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.552137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.486757 (E_RNA) where: Base-Base interactions energy: -645.224 where: short stacking energy: -255.547 Base-Backbone interact. energy: -1.246 local terms energy: -282.017431 where: bonds (distance) C4'-P energy: -61.582 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -73.382 flat angles P-C4'-P energy: -39.729 tors. eta vs tors. theta energy: -58.248 Dist. restrs. and SS energy: 0.935 (S_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: -1438.508802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.508802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.658027 (E_RNA) where: Base-Base interactions energy: -1007.824 where: short stacking energy: -442.308 Base-Backbone interact. energy: -0.683 local terms energy: -430.151107 where: bonds (distance) C4'-P energy: -76.920 bonds (distance) P-C4' energy: -75.673 flat angles C4'-P-C4' energy: -92.366 flat angles P-C4'-P energy: -56.702 tors. eta vs tors. theta energy: -128.491 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1414.215289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.215289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.825315 (E_RNA) where: Base-Base interactions energy: -986.200 where: short stacking energy: -424.694 Base-Backbone interact. energy: -3.213 local terms energy: -425.413138 where: bonds (distance) C4'-P energy: -74.868 bonds (distance) P-C4' energy: -68.542 flat angles C4'-P-C4' energy: -89.920 flat angles P-C4'-P energy: -65.073 tors. eta vs tors. theta energy: -127.012 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1370.093467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.093467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.435921 (E_RNA) where: Base-Base interactions energy: -959.992 where: short stacking energy: -408.076 Base-Backbone interact. energy: 4.302 local terms energy: -414.745807 where: bonds (distance) C4'-P energy: -77.010 bonds (distance) P-C4' energy: -73.219 flat angles C4'-P-C4' energy: -81.438 flat angles P-C4'-P energy: -62.736 tors. eta vs tors. theta energy: -120.344 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1328.499421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.499421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.250166 (E_RNA) where: Base-Base interactions energy: -939.117 where: short stacking energy: -394.897 Base-Backbone interact. energy: -1.486 local terms energy: -388.647604 where: bonds (distance) C4'-P energy: -63.051 bonds (distance) P-C4' energy: -71.544 flat angles C4'-P-C4' energy: -88.231 flat angles P-C4'-P energy: -50.692 tors. eta vs tors. theta energy: -115.129 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1318.839308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.839308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.447611 (E_RNA) where: Base-Base interactions energy: -923.847 where: short stacking energy: -401.507 Base-Backbone interact. energy: -1.338 local terms energy: -394.262574 where: bonds (distance) C4'-P energy: -64.973 bonds (distance) P-C4' energy: -77.017 flat angles C4'-P-C4' energy: -82.769 flat angles P-C4'-P energy: -50.099 tors. eta vs tors. theta energy: -119.405 Dist. restrs. and SS energy: 0.608 (S_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: 82 Temperature: 1.150000 Total energy: -1274.917798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.917798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.589585 (E_RNA) where: Base-Base interactions energy: -903.386 where: short stacking energy: -393.197 Base-Backbone interact. energy: -0.790 local terms energy: -371.413301 where: bonds (distance) C4'-P energy: -59.481 bonds (distance) P-C4' energy: -65.464 flat angles C4'-P-C4' energy: -75.221 flat angles P-C4'-P energy: -59.658 tors. eta vs tors. theta energy: -111.590 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1190.732549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.732549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.455259 (E_RNA) where: Base-Base interactions energy: -843.879 where: short stacking energy: -346.178 Base-Backbone interact. energy: -1.163 local terms energy: -351.413606 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -74.063 flat angles C4'-P-C4' energy: -85.891 flat angles P-C4'-P energy: -48.140 tors. eta vs tors. theta energy: -90.084 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1153.062310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.062310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.195510 (E_RNA) where: Base-Base interactions energy: -818.266 where: short stacking energy: -335.336 Base-Backbone interact. energy: 0.206 local terms energy: -338.134791 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -68.684 flat angles C4'-P-C4' energy: -69.756 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -95.699 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1067.730828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.730828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.917412 (E_RNA) where: Base-Base interactions energy: -777.076 where: short stacking energy: -318.517 Base-Backbone interact. energy: 0.069 local terms energy: -296.910033 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -55.644 flat angles C4'-P-C4' energy: -70.643 flat angles P-C4'-P energy: -40.821 tors. eta vs tors. theta energy: -83.997 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -948.389982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.389982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.519519 (E_RNA) where: Base-Base interactions energy: -679.542 where: short stacking energy: -273.986 Base-Backbone interact. energy: 0.119 local terms energy: -270.095986 where: bonds (distance) C4'-P energy: -63.891 bonds (distance) P-C4' energy: -64.867 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -61.732 Dist. restrs. and SS energy: 1.130 (S_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: -1434.784818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.784818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.001353 (E_RNA) where: Base-Base interactions energy: -1006.652 where: short stacking energy: -446.371 Base-Backbone interact. energy: -1.811 local terms energy: -426.538045 where: bonds (distance) C4'-P energy: -71.067 bonds (distance) P-C4' energy: -78.479 flat angles C4'-P-C4' energy: -91.585 flat angles P-C4'-P energy: -56.920 tors. eta vs tors. theta energy: -128.486 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1385.561161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.561161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.138677 (E_RNA) where: Base-Base interactions energy: -996.189 where: short stacking energy: -416.001 Base-Backbone interact. energy: -0.464 local terms energy: -389.485701 where: bonds (distance) C4'-P energy: -60.936 bonds (distance) P-C4' energy: -70.190 flat angles C4'-P-C4' energy: -79.137 flat angles P-C4'-P energy: -54.736 tors. eta vs tors. theta energy: -124.487 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1396.160538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.160538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.528981 (E_RNA) where: Base-Base interactions energy: -985.405 where: short stacking energy: -422.148 Base-Backbone interact. energy: -0.152 local terms energy: -410.971545 where: bonds (distance) C4'-P energy: -67.094 bonds (distance) P-C4' energy: -74.593 flat angles C4'-P-C4' energy: -88.244 flat angles P-C4'-P energy: -55.822 tors. eta vs tors. theta energy: -125.220 Dist. restrs. and SS energy: 0.368 (S_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: 83 Temperature: 1.050000 Total energy: -1328.785356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.785356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.498214 (E_RNA) where: Base-Base interactions energy: -942.385 where: short stacking energy: -392.017 Base-Backbone interact. energy: 0.793 local terms energy: -387.906693 where: bonds (distance) C4'-P energy: -73.899 bonds (distance) P-C4' energy: -65.165 flat angles C4'-P-C4' energy: -85.137 flat angles P-C4'-P energy: -49.853 tors. eta vs tors. theta energy: -113.854 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1278.448264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.448264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.000594 (E_RNA) where: Base-Base interactions energy: -900.244 where: short stacking energy: -360.446 Base-Backbone interact. energy: -1.680 local terms energy: -377.077247 where: bonds (distance) C4'-P energy: -63.093 bonds (distance) P-C4' energy: -77.400 flat angles C4'-P-C4' energy: -86.299 flat angles P-C4'-P energy: -52.617 tors. eta vs tors. theta energy: -97.669 Dist. restrs. and SS energy: 0.552 (S_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: 83 Temperature: 1.150000 Total energy: -1263.921104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.921104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.505208 (E_RNA) where: Base-Base interactions energy: -913.194 where: short stacking energy: -370.373 Base-Backbone interact. energy: 1.543 local terms energy: -353.854207 where: bonds (distance) C4'-P energy: -63.898 bonds (distance) P-C4' energy: -63.399 flat angles C4'-P-C4' energy: -78.808 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -107.714 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1205.176043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.176043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.415656 (E_RNA) where: Base-Base interactions energy: -858.917 where: short stacking energy: -365.908 Base-Backbone interact. energy: -1.239 local terms energy: -354.259589 where: bonds (distance) C4'-P energy: -68.491 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -76.201 flat angles P-C4'-P energy: -51.724 tors. eta vs tors. theta energy: -106.524 Dist. restrs. and SS energy: 9.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1136.677177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.677177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.168316 (E_RNA) where: Base-Base interactions energy: -785.069 where: short stacking energy: -321.074 Base-Backbone interact. energy: -0.653 local terms energy: -353.447009 where: bonds (distance) C4'-P energy: -69.789 bonds (distance) P-C4' energy: -74.772 flat angles C4'-P-C4' energy: -60.523 flat angles P-C4'-P energy: -49.620 tors. eta vs tors. theta energy: -98.742 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1046.186508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.186508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.502617 (E_RNA) where: Base-Base interactions energy: -746.812 where: short stacking energy: -293.390 Base-Backbone interact. energy: 0.116 local terms energy: -309.807376 where: bonds (distance) C4'-P energy: -69.339 bonds (distance) P-C4' energy: -57.663 flat angles C4'-P-C4' energy: -73.489 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -72.210 Dist. restrs. and SS energy: 10.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -980.922538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.922538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.830652 (E_RNA) where: Base-Base interactions energy: -681.901 where: short stacking energy: -262.766 Base-Backbone interact. energy: -0.925 local terms energy: -300.004923 where: bonds (distance) C4'-P energy: -66.259 bonds (distance) P-C4' energy: -54.967 flat angles C4'-P-C4' energy: -71.271 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -63.576 Dist. restrs. and SS energy: 1.908 (S_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: -1453.788446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.788446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.702594 (E_RNA) where: Base-Base interactions energy: -1017.339 where: short stacking energy: -447.302 Base-Backbone interact. energy: -1.104 local terms energy: -436.260173 where: bonds (distance) C4'-P energy: -71.241 bonds (distance) P-C4' energy: -81.619 flat angles C4'-P-C4' energy: -93.432 flat angles P-C4'-P energy: -60.837 tors. eta vs tors. theta energy: -129.130 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1403.955304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.955304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.833376 (E_RNA) where: Base-Base interactions energy: -986.926 where: short stacking energy: -426.845 Base-Backbone interact. energy: -2.165 local terms energy: -415.742954 where: bonds (distance) C4'-P energy: -67.229 bonds (distance) P-C4' energy: -74.555 flat angles C4'-P-C4' energy: -87.754 flat angles P-C4'-P energy: -64.632 tors. eta vs tors. theta energy: -121.572 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1376.254942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.254942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.574462 (E_RNA) where: Base-Base interactions energy: -970.719 where: short stacking energy: -423.729 Base-Backbone interact. energy: 1.072 local terms energy: -406.926671 where: bonds (distance) C4'-P energy: -71.051 bonds (distance) P-C4' energy: -63.368 flat angles C4'-P-C4' energy: -87.375 flat angles P-C4'-P energy: -59.520 tors. eta vs tors. theta energy: -125.613 Dist. restrs. and SS energy: 0.320 (S_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: 84 Temperature: 1.050000 Total energy: -1360.799480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.799480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.929019 (E_RNA) where: Base-Base interactions energy: -960.356 where: short stacking energy: -402.770 Base-Backbone interact. energy: 1.384 local terms energy: -401.957752 where: bonds (distance) C4'-P energy: -73.813 bonds (distance) P-C4' energy: -70.487 flat angles C4'-P-C4' energy: -85.491 flat angles P-C4'-P energy: -55.303 tors. eta vs tors. theta energy: -116.864 Dist. restrs. and SS energy: 0.130 (S_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: 84 Temperature: 1.100000 Total energy: -1295.341955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.341955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.156471 (E_RNA) where: Base-Base interactions energy: -916.034 where: short stacking energy: -387.795 Base-Backbone interact. energy: 0.683 local terms energy: -380.805633 where: bonds (distance) C4'-P energy: -67.689 bonds (distance) P-C4' energy: -65.959 flat angles C4'-P-C4' energy: -81.240 flat angles P-C4'-P energy: -53.231 tors. eta vs tors. theta energy: -112.686 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1253.550209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.550209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.378193 (E_RNA) where: Base-Base interactions energy: -900.591 where: short stacking energy: -370.738 Base-Backbone interact. energy: -0.292 local terms energy: -353.495600 where: bonds (distance) C4'-P energy: -56.355 bonds (distance) P-C4' energy: -70.810 flat angles C4'-P-C4' energy: -75.141 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -112.251 Dist. restrs. and SS energy: 0.828 (S_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: 84 Temperature: 1.200000 Total energy: -1212.249702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.249702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.167957 (E_RNA) where: Base-Base interactions energy: -862.182 where: short stacking energy: -361.079 Base-Backbone interact. energy: 3.787 local terms energy: -359.772921 where: bonds (distance) C4'-P energy: -67.620 bonds (distance) P-C4' energy: -63.905 flat angles C4'-P-C4' energy: -73.183 flat angles P-C4'-P energy: -41.806 tors. eta vs tors. theta energy: -113.260 Dist. restrs. and SS energy: 5.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1112.856111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.856111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.109269 (E_RNA) where: Base-Base interactions energy: -794.301 where: short stacking energy: -326.994 Base-Backbone interact. energy: -1.091 local terms energy: -322.717277 where: bonds (distance) C4'-P energy: -55.364 bonds (distance) P-C4' energy: -63.386 flat angles C4'-P-C4' energy: -66.928 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -98.123 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1034.967068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.967068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.795754 (E_RNA) where: Base-Base interactions energy: -735.092 where: short stacking energy: -294.651 Base-Backbone interact. energy: -0.835 local terms energy: -299.868862 where: bonds (distance) C4'-P energy: -68.837 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -59.458 flat angles P-C4'-P energy: -48.309 tors. eta vs tors. theta energy: -69.206 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1049.875347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.875347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.271556 (E_RNA) where: Base-Base interactions energy: -754.984 where: short stacking energy: -314.431 Base-Backbone interact. energy: -1.037 local terms energy: -297.250529 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -62.124 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -85.973 Dist. restrs. and SS energy: 3.396 (S_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: -1400.497788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.497788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.878714 (E_RNA) where: Base-Base interactions energy: -966.589 where: short stacking energy: -435.594 Base-Backbone interact. energy: -1.148 local terms energy: -433.141624 where: bonds (distance) C4'-P energy: -82.288 bonds (distance) P-C4' energy: -77.180 flat angles C4'-P-C4' energy: -91.911 flat angles P-C4'-P energy: -57.200 tors. eta vs tors. theta energy: -124.562 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1398.295153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.295153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.698466 (E_RNA) where: Base-Base interactions energy: -979.336 where: short stacking energy: -438.232 Base-Backbone interact. energy: 0.100 local terms energy: -420.462476 where: bonds (distance) C4'-P energy: -71.483 bonds (distance) P-C4' energy: -69.707 flat angles C4'-P-C4' energy: -86.099 flat angles P-C4'-P energy: -66.134 tors. eta vs tors. theta energy: -127.039 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1372.569256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.569256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.835782 (E_RNA) where: Base-Base interactions energy: -974.199 where: short stacking energy: -414.586 Base-Backbone interact. energy: -1.387 local terms energy: -397.249209 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -77.725 flat angles C4'-P-C4' energy: -85.913 flat angles P-C4'-P energy: -54.691 tors. eta vs tors. theta energy: -123.571 Dist. restrs. and SS energy: 0.267 (S_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: -1327.088687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.088687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.965290 (E_RNA) where: Base-Base interactions energy: -926.876 where: short stacking energy: -405.996 Base-Backbone interact. energy: -1.067 local terms energy: -400.022093 where: bonds (distance) C4'-P energy: -70.473 bonds (distance) P-C4' energy: -62.748 flat angles C4'-P-C4' energy: -90.287 flat angles P-C4'-P energy: -55.620 tors. eta vs tors. theta energy: -120.894 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1301.358744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.358744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.143938 (E_RNA) where: Base-Base interactions energy: -940.233 where: short stacking energy: -379.029 Base-Backbone interact. energy: 1.412 local terms energy: -363.322689 where: bonds (distance) C4'-P energy: -62.988 bonds (distance) P-C4' energy: -76.869 flat angles C4'-P-C4' energy: -71.479 flat angles P-C4'-P energy: -45.705 tors. eta vs tors. theta energy: -106.281 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. 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: -1236.461740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.461740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.109746 (E_RNA) where: Base-Base interactions energy: -882.203 where: short stacking energy: -347.735 Base-Backbone interact. energy: -2.097 local terms energy: -352.809915 where: bonds (distance) C4'-P energy: -67.540 bonds (distance) P-C4' energy: -65.735 flat angles C4'-P-C4' energy: -77.519 flat angles P-C4'-P energy: -45.673 tors. eta vs tors. theta energy: -96.343 Dist. restrs. and SS energy: 0.648 (S_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: 85 Temperature: 1.200000 Total energy: -1197.414975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.414975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.095422 (E_RNA) where: Base-Base interactions energy: -830.909 where: short stacking energy: -342.675 Base-Backbone interact. energy: 0.687 local terms energy: -369.874059 where: bonds (distance) C4'-P energy: -62.029 bonds (distance) P-C4' energy: -65.100 flat angles C4'-P-C4' energy: -85.970 flat angles P-C4'-P energy: -50.246 tors. eta vs tors. theta energy: -106.529 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. 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: -1093.264923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.264923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.341521 (E_RNA) where: Base-Base interactions energy: -782.837 where: short stacking energy: -306.302 Base-Backbone interact. energy: -0.628 local terms energy: -311.876632 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -69.318 flat angles C4'-P-C4' energy: -84.348 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -71.845 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -991.284746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.284746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.289768 (E_RNA) where: Base-Base interactions energy: -688.092 where: short stacking energy: -285.867 Base-Backbone interact. energy: -0.380 local terms energy: -303.817958 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -71.056 flat angles C4'-P-C4' energy: -74.315 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -64.814 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -956.177643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.177643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.839372 (E_RNA) where: Base-Base interactions energy: -652.764 where: short stacking energy: -283.949 Base-Backbone interact. energy: -1.095 local terms energy: -306.980253 where: bonds (distance) C4'-P energy: -64.106 bonds (distance) P-C4' energy: -58.678 flat angles C4'-P-C4' energy: -69.143 flat angles P-C4'-P energy: -43.484 tors. eta vs tors. theta energy: -71.570 Dist. restrs. and SS energy: 4.662 (S_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: -1443.378925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.378925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.643955 (E_RNA) where: Base-Base interactions energy: -987.267 where: short stacking energy: -443.774 Base-Backbone interact. energy: -1.801 local terms energy: -454.575893 where: bonds (distance) C4'-P energy: -78.618 bonds (distance) P-C4' energy: -79.783 flat angles C4'-P-C4' energy: -101.940 flat angles P-C4'-P energy: -61.308 tors. eta vs tors. theta energy: -132.927 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1417.996079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.996079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.302149 (E_RNA) where: Base-Base interactions energy: -1001.663 where: short stacking energy: -430.194 Base-Backbone interact. energy: -1.105 local terms energy: -415.533913 where: bonds (distance) C4'-P energy: -75.936 bonds (distance) P-C4' energy: -72.902 flat angles C4'-P-C4' energy: -81.448 flat angles P-C4'-P energy: -60.823 tors. eta vs tors. theta energy: -124.425 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1375.894751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.894751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.103994 (E_RNA) where: Base-Base interactions energy: -975.470 where: short stacking energy: -417.837 Base-Backbone interact. energy: -2.011 local terms energy: -398.623827 where: bonds (distance) C4'-P energy: -66.267 bonds (distance) P-C4' energy: -71.236 flat angles C4'-P-C4' energy: -86.344 flat angles P-C4'-P energy: -57.401 tors. eta vs tors. theta energy: -117.376 Dist. restrs. and SS energy: 0.209 (S_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: -1345.249624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.249624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.391941 (E_RNA) where: Base-Base interactions energy: -943.347 where: short stacking energy: -401.043 Base-Backbone interact. energy: -2.211 local terms energy: -401.833601 where: bonds (distance) C4'-P energy: -73.567 bonds (distance) P-C4' energy: -68.770 flat angles C4'-P-C4' energy: -77.330 flat angles P-C4'-P energy: -64.161 tors. eta vs tors. theta energy: -118.006 Dist. restrs. and SS energy: 2.142 (S_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: 86 Temperature: 1.100000 Total energy: -1273.327968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.327968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.533249 (E_RNA) where: Base-Base interactions energy: -910.095 where: short stacking energy: -372.603 Base-Backbone interact. energy: -0.145 local terms energy: -363.293340 where: bonds (distance) C4'-P energy: -61.130 bonds (distance) P-C4' energy: -74.312 flat angles C4'-P-C4' energy: -70.019 flat angles P-C4'-P energy: -57.188 tors. eta vs tors. theta energy: -100.644 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. 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: -1247.409803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.409803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.248934 (E_RNA) where: Base-Base interactions energy: -871.102 where: short stacking energy: -365.860 Base-Backbone interact. energy: -1.033 local terms energy: -376.114053 where: bonds (distance) C4'-P energy: -67.080 bonds (distance) P-C4' energy: -80.995 flat angles C4'-P-C4' energy: -77.754 flat angles P-C4'-P energy: -47.948 tors. eta vs tors. theta energy: -102.336 Dist. restrs. and SS energy: 0.839 (S_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: 86 Temperature: 1.200000 Total energy: -1197.468149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.468149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.978240 (E_RNA) where: Base-Base interactions energy: -829.931 where: short stacking energy: -341.300 Base-Backbone interact. energy: -0.229 local terms energy: -374.818019 where: bonds (distance) C4'-P energy: -69.676 bonds (distance) P-C4' energy: -70.555 flat angles C4'-P-C4' energy: -73.353 flat angles P-C4'-P energy: -59.062 tors. eta vs tors. theta energy: -102.171 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. 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: -1123.198546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.198546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.999068 (E_RNA) where: Base-Base interactions energy: -820.689 where: short stacking energy: -332.456 Base-Backbone interact. energy: -0.656 local terms energy: -303.654763 where: bonds (distance) C4'-P energy: -52.981 bonds (distance) P-C4' energy: -56.147 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -100.130 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1046.361991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.361991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.072772 (E_RNA) where: Base-Base interactions energy: -754.187 where: short stacking energy: -301.111 Base-Backbone interact. energy: -2.488 local terms energy: -290.397997 where: bonds (distance) C4'-P energy: -57.995 bonds (distance) P-C4' energy: -66.964 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -73.410 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -945.501378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.501378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.988071 (E_RNA) where: Base-Base interactions energy: -647.700 where: short stacking energy: -274.708 Base-Backbone interact. energy: -1.881 local terms energy: -303.407274 where: bonds (distance) C4'-P energy: -61.661 bonds (distance) P-C4' energy: -67.496 flat angles C4'-P-C4' energy: -65.512 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -64.578 Dist. restrs. and SS energy: 7.487 (S_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: -1441.078865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.078865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.357721 (E_RNA) where: Base-Base interactions energy: -995.971 where: short stacking energy: -446.102 Base-Backbone interact. energy: -0.230 local terms energy: -445.157192 where: bonds (distance) C4'-P energy: -78.938 bonds (distance) P-C4' energy: -75.709 flat angles C4'-P-C4' energy: -97.273 flat angles P-C4'-P energy: -60.140 tors. eta vs tors. theta energy: -133.097 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1400.496643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.496643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.963471 (E_RNA) where: Base-Base interactions energy: -989.756 where: short stacking energy: -441.079 Base-Backbone interact. energy: 2.199 local terms energy: -413.406233 where: bonds (distance) C4'-P energy: -72.805 bonds (distance) P-C4' energy: -70.634 flat angles C4'-P-C4' energy: -83.886 flat angles P-C4'-P energy: -63.289 tors. eta vs tors. theta energy: -122.793 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1410.691883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.691883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.945850 (E_RNA) where: Base-Base interactions energy: -986.213 where: short stacking energy: -424.705 Base-Backbone interact. energy: -1.754 local terms energy: -422.978709 where: bonds (distance) C4'-P energy: -77.293 bonds (distance) P-C4' energy: -77.283 flat angles C4'-P-C4' energy: -81.940 flat angles P-C4'-P energy: -62.425 tors. eta vs tors. theta energy: -124.037 Dist. restrs. and SS energy: 0.254 (S_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: 87 Temperature: 1.050000 Total energy: -1347.684090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.684090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.200343 (E_RNA) where: Base-Base interactions energy: -974.930 where: short stacking energy: -399.371 Base-Backbone interact. energy: -1.376 local terms energy: -371.893990 where: bonds (distance) C4'-P energy: -69.601 bonds (distance) P-C4' energy: -62.145 flat angles C4'-P-C4' energy: -81.225 flat angles P-C4'-P energy: -50.531 tors. eta vs tors. theta energy: -108.392 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1311.028617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.028617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.825777 (E_RNA) where: Base-Base interactions energy: -921.129 where: short stacking energy: -387.858 Base-Backbone interact. energy: -3.228 local terms energy: -387.468709 where: bonds (distance) C4'-P energy: -68.080 bonds (distance) P-C4' energy: -58.032 flat angles C4'-P-C4' energy: -81.216 flat angles P-C4'-P energy: -63.115 tors. eta vs tors. theta energy: -117.027 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. 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: -1187.970169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.970169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.607851 (E_RNA) where: Base-Base interactions energy: -852.534 where: short stacking energy: -355.612 Base-Backbone interact. energy: -0.976 local terms energy: -335.098103 where: bonds (distance) C4'-P energy: -57.079 bonds (distance) P-C4' energy: -71.312 flat angles C4'-P-C4' energy: -77.814 flat angles P-C4'-P energy: -41.411 tors. eta vs tors. theta energy: -87.482 Dist. restrs. and SS energy: 0.638 (S_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: 87 Temperature: 1.200000 Total energy: -1189.715674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.715674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.424612 (E_RNA) where: Base-Base interactions energy: -838.181 where: short stacking energy: -357.945 Base-Backbone interact. energy: -0.989 local terms energy: -360.254550 where: bonds (distance) C4'-P energy: -66.263 bonds (distance) P-C4' energy: -73.620 flat angles C4'-P-C4' energy: -76.805 flat angles P-C4'-P energy: -44.167 tors. eta vs tors. theta energy: -99.399 Dist. restrs. and SS energy: 9.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1099.384700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.384700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.039982 (E_RNA) where: Base-Base interactions energy: -791.367 where: short stacking energy: -314.014 Base-Backbone interact. energy: -1.777 local terms energy: -307.896314 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -59.382 flat angles C4'-P-C4' energy: -65.792 flat angles P-C4'-P energy: -47.649 tors. eta vs tors. theta energy: -88.249 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1064.339665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.339665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.153403 (E_RNA) where: Base-Base interactions energy: -756.062 where: short stacking energy: -310.621 Base-Backbone interact. energy: 0.111 local terms energy: -309.202403 where: bonds (distance) C4'-P energy: -58.244 bonds (distance) P-C4' energy: -66.909 flat angles C4'-P-C4' energy: -60.955 flat angles P-C4'-P energy: -42.339 tors. eta vs tors. theta energy: -80.756 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -907.075979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.075979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.517999 (E_RNA) where: Base-Base interactions energy: -615.376 where: short stacking energy: -251.060 Base-Backbone interact. energy: -1.298 local terms energy: -296.843285 where: bonds (distance) C4'-P energy: -60.546 bonds (distance) P-C4' energy: -63.031 flat angles C4'-P-C4' energy: -64.939 flat angles P-C4'-P energy: -43.284 tors. eta vs tors. theta energy: -65.043 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1410.788637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.788637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.248169 (E_RNA) where: Base-Base interactions energy: -989.415 where: short stacking energy: -423.400 Base-Backbone interact. energy: -0.738 local terms energy: -421.095293 where: bonds (distance) C4'-P energy: -73.809 bonds (distance) P-C4' energy: -82.008 flat angles C4'-P-C4' energy: -85.503 flat angles P-C4'-P energy: -59.092 tors. eta vs tors. theta energy: -120.684 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1430.151434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.151434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.957715 (E_RNA) where: Base-Base interactions energy: -995.875 where: short stacking energy: -440.341 Base-Backbone interact. energy: -1.171 local terms energy: -433.911370 where: bonds (distance) C4'-P energy: -80.101 bonds (distance) P-C4' energy: -77.627 flat angles C4'-P-C4' energy: -83.163 flat angles P-C4'-P energy: -61.022 tors. eta vs tors. theta energy: -131.998 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1393.707490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.707490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.178279 (E_RNA) where: Base-Base interactions energy: -981.377 where: short stacking energy: -411.168 Base-Backbone interact. energy: -2.656 local terms energy: -410.145010 where: bonds (distance) C4'-P energy: -74.208 bonds (distance) P-C4' energy: -72.735 flat angles C4'-P-C4' energy: -86.679 flat angles P-C4'-P energy: -55.837 tors. eta vs tors. theta energy: -120.686 Dist. restrs. and SS energy: 0.471 (S_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: 88 Temperature: 1.050000 Total energy: -1345.497644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.497644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.358718 (E_RNA) where: Base-Base interactions energy: -958.858 where: short stacking energy: -391.451 Base-Backbone interact. energy: -2.142 local terms energy: -385.358042 where: bonds (distance) C4'-P energy: -68.970 bonds (distance) P-C4' energy: -74.959 flat angles C4'-P-C4' energy: -82.887 flat angles P-C4'-P energy: -53.500 tors. eta vs tors. theta energy: -105.042 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1292.373359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.373359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.698915 (E_RNA) where: Base-Base interactions energy: -896.902 where: short stacking energy: -387.365 Base-Backbone interact. energy: -0.483 local terms energy: -396.314110 where: bonds (distance) C4'-P energy: -67.134 bonds (distance) P-C4' energy: -78.761 flat angles C4'-P-C4' energy: -90.849 flat angles P-C4'-P energy: -46.599 tors. eta vs tors. theta energy: -112.971 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. 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: -1224.846270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.846270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.082999 (E_RNA) where: Base-Base interactions energy: -877.168 where: short stacking energy: -362.507 Base-Backbone interact. energy: 1.809 local terms energy: -350.723735 where: bonds (distance) C4'-P energy: -63.348 bonds (distance) P-C4' energy: -71.539 flat angles C4'-P-C4' energy: -72.468 flat angles P-C4'-P energy: -53.212 tors. eta vs tors. theta energy: -90.156 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1208.143267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.143267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.258086 (E_RNA) where: Base-Base interactions energy: -864.585 where: short stacking energy: -368.407 Base-Backbone interact. energy: -1.926 local terms energy: -344.746501 where: bonds (distance) C4'-P energy: -60.184 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -74.848 flat angles P-C4'-P energy: -57.705 tors. eta vs tors. theta energy: -96.550 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1099.163207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.163207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.665882 (E_RNA) where: Base-Base interactions energy: -792.532 where: short stacking energy: -323.603 Base-Backbone interact. energy: -1.634 local terms energy: -309.499965 where: bonds (distance) C4'-P energy: -55.584 bonds (distance) P-C4' energy: -67.213 flat angles C4'-P-C4' energy: -61.210 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -88.002 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1031.627034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.627034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.040246 (E_RNA) where: Base-Base interactions energy: -729.747 where: short stacking energy: -289.378 Base-Backbone interact. energy: -0.442 local terms energy: -301.852004 where: bonds (distance) C4'-P energy: -58.793 bonds (distance) P-C4' energy: -60.217 flat angles C4'-P-C4' energy: -74.632 flat angles P-C4'-P energy: -43.588 tors. eta vs tors. theta energy: -64.623 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -932.191696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.191696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.659934 (E_RNA) where: Base-Base interactions energy: -641.993 where: short stacking energy: -271.954 Base-Backbone interact. energy: 0.936 local terms energy: -296.602807 where: bonds (distance) C4'-P energy: -53.306 bonds (distance) P-C4' energy: -67.277 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -46.995 tors. eta vs tors. theta energy: -78.201 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1411.735390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.735390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.792635 (E_RNA) where: Base-Base interactions energy: -1003.680 where: short stacking energy: -435.273 Base-Backbone interact. energy: 1.766 local terms energy: -409.878519 where: bonds (distance) C4'-P energy: -70.091 bonds (distance) P-C4' energy: -71.525 flat angles C4'-P-C4' energy: -88.306 flat angles P-C4'-P energy: -59.358 tors. eta vs tors. theta energy: -120.598 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1429.304587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.304587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.950699 (E_RNA) where: Base-Base interactions energy: -986.256 where: short stacking energy: -440.932 Base-Backbone interact. energy: -0.857 local terms energy: -442.837649 where: bonds (distance) C4'-P energy: -82.638 bonds (distance) P-C4' energy: -83.501 flat angles C4'-P-C4' energy: -88.284 flat angles P-C4'-P energy: -60.212 tors. eta vs tors. theta energy: -128.203 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1393.583086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.583086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.735800 (E_RNA) where: Base-Base interactions energy: -997.084 where: short stacking energy: -436.204 Base-Backbone interact. energy: -2.456 local terms energy: -395.195752 where: bonds (distance) C4'-P energy: -69.666 bonds (distance) P-C4' energy: -74.937 flat angles C4'-P-C4' energy: -76.145 flat angles P-C4'-P energy: -48.438 tors. eta vs tors. theta energy: -126.010 Dist. restrs. and SS energy: 1.153 (S_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: -1302.071355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.071355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.503745 (E_RNA) where: Base-Base interactions energy: -936.405 where: short stacking energy: -401.522 Base-Backbone interact. energy: -0.893 local terms energy: -365.205482 where: bonds (distance) C4'-P energy: -57.018 bonds (distance) P-C4' energy: -77.541 flat angles C4'-P-C4' energy: -79.347 flat angles P-C4'-P energy: -51.844 tors. eta vs tors. theta energy: -99.454 Dist. restrs. and SS energy: 0.432 (S_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: 89 Temperature: 1.100000 Total energy: -1308.881378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.881378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.312886 (E_RNA) where: Base-Base interactions energy: -942.633 where: short stacking energy: -383.027 Base-Backbone interact. energy: -0.756 local terms energy: -365.923281 where: bonds (distance) C4'-P energy: -67.592 bonds (distance) P-C4' energy: -62.806 flat angles C4'-P-C4' energy: -80.365 flat angles P-C4'-P energy: -47.066 tors. eta vs tors. theta energy: -108.094 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1234.986101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.986101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.785726 (E_RNA) where: Base-Base interactions energy: -879.065 where: short stacking energy: -384.477 Base-Backbone interact. energy: -0.533 local terms energy: -356.188100 where: bonds (distance) C4'-P energy: -61.576 bonds (distance) P-C4' energy: -63.328 flat angles C4'-P-C4' energy: -83.377 flat angles P-C4'-P energy: -44.670 tors. eta vs tors. theta energy: -103.238 Dist. restrs. and SS energy: 0.800 (S_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: 89 Temperature: 1.200000 Total energy: -1213.953221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.953221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.807179 (E_RNA) where: Base-Base interactions energy: -861.554 where: short stacking energy: -348.702 Base-Backbone interact. energy: -0.940 local terms energy: -352.313689 where: bonds (distance) C4'-P energy: -64.019 bonds (distance) P-C4' energy: -70.185 flat angles C4'-P-C4' energy: -75.739 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -102.156 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1140.682686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.682686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.966093 (E_RNA) where: Base-Base interactions energy: -816.177 where: short stacking energy: -336.312 Base-Backbone interact. energy: -1.806 local terms energy: -325.983371 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -66.058 flat angles C4'-P-C4' energy: -78.920 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -96.836 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1038.962377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.962377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.165533 (E_RNA) where: Base-Base interactions energy: -763.409 where: short stacking energy: -308.782 Base-Backbone interact. energy: 2.845 local terms energy: -279.600905 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -61.291 flat angles P-C4'-P energy: -42.190 tors. eta vs tors. theta energy: -73.664 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -879.340436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.340436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.412921 (E_RNA) where: Base-Base interactions energy: -617.221 where: short stacking energy: -245.001 Base-Backbone interact. energy: -1.119 local terms energy: -264.072613 where: bonds (distance) C4'-P energy: -64.446 bonds (distance) P-C4' energy: -62.289 flat angles C4'-P-C4' energy: -60.888 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 3.072 (S_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: -1446.155195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.155195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.784029 (E_RNA) where: Base-Base interactions energy: -1025.291 where: short stacking energy: -454.956 Base-Backbone interact. energy: -3.307 local terms energy: -418.186443 where: bonds (distance) C4'-P energy: -71.524 bonds (distance) P-C4' energy: -73.266 flat angles C4'-P-C4' energy: -91.001 flat angles P-C4'-P energy: -57.480 tors. eta vs tors. theta energy: -124.915 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1391.783700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.783700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.092156 (E_RNA) where: Base-Base interactions energy: -979.572 where: short stacking energy: -426.907 Base-Backbone interact. energy: -3.082 local terms energy: -409.437994 where: bonds (distance) C4'-P energy: -70.072 bonds (distance) P-C4' energy: -74.286 flat angles C4'-P-C4' energy: -81.693 flat angles P-C4'-P energy: -56.078 tors. eta vs tors. theta energy: -127.309 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1372.465060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.465060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.983705 (E_RNA) where: Base-Base interactions energy: -965.719 where: short stacking energy: -418.339 Base-Backbone interact. energy: -0.283 local terms energy: -407.981506 where: bonds (distance) C4'-P energy: -68.290 bonds (distance) P-C4' energy: -72.643 flat angles C4'-P-C4' energy: -85.305 flat angles P-C4'-P energy: -58.242 tors. eta vs tors. theta energy: -123.502 Dist. restrs. and SS energy: 1.519 (S_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: -1318.969089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.969089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.238250 (E_RNA) where: Base-Base interactions energy: -936.996 where: short stacking energy: -402.498 Base-Backbone interact. energy: -1.516 local terms energy: -380.726901 where: bonds (distance) C4'-P energy: -76.426 bonds (distance) P-C4' energy: -61.245 flat angles C4'-P-C4' energy: -79.366 flat angles P-C4'-P energy: -48.059 tors. eta vs tors. theta energy: -115.631 Dist. restrs. and SS energy: 0.269 (S_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: 90 Temperature: 1.100000 Total energy: -1340.744710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.744710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.508010 (E_RNA) where: Base-Base interactions energy: -944.976 where: short stacking energy: -402.221 Base-Backbone interact. energy: -0.726 local terms energy: -395.806861 where: bonds (distance) C4'-P energy: -79.743 bonds (distance) P-C4' energy: -62.576 flat angles C4'-P-C4' energy: -86.330 flat angles P-C4'-P energy: -52.696 tors. eta vs tors. theta energy: -114.462 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1255.358749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.358749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.070410 (E_RNA) where: Base-Base interactions energy: -862.843 where: short stacking energy: -369.008 Base-Backbone interact. energy: -1.981 local terms energy: -391.245940 where: bonds (distance) C4'-P energy: -69.309 bonds (distance) P-C4' energy: -69.548 flat angles C4'-P-C4' energy: -81.994 flat angles P-C4'-P energy: -62.292 tors. eta vs tors. theta energy: -108.103 Dist. restrs. and SS energy: 0.712 (S_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: 90 Temperature: 1.200000 Total energy: -1204.779024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.779024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.885195 (E_RNA) where: Base-Base interactions energy: -840.356 where: short stacking energy: -346.359 Base-Backbone interact. energy: 3.452 local terms energy: -368.981223 where: bonds (distance) C4'-P energy: -70.252 bonds (distance) P-C4' energy: -68.709 flat angles C4'-P-C4' energy: -78.653 flat angles P-C4'-P energy: -49.124 tors. eta vs tors. theta energy: -102.244 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1149.506705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.506705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.794002 (E_RNA) where: Base-Base interactions energy: -805.659 where: short stacking energy: -337.258 Base-Backbone interact. energy: -0.719 local terms energy: -346.415488 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -64.643 flat angles C4'-P-C4' energy: -72.761 flat angles P-C4'-P energy: -52.930 tors. eta vs tors. theta energy: -103.009 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -996.476675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.476675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.535570 (E_RNA) where: Base-Base interactions energy: -701.154 where: short stacking energy: -290.282 Base-Backbone interact. energy: 0.129 local terms energy: -296.510634 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -76.542 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -68.863 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -908.419515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.419515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.395332 (E_RNA) where: Base-Base interactions energy: -624.960 where: short stacking energy: -250.986 Base-Backbone interact. energy: 0.686 local terms energy: -288.120931 where: bonds (distance) C4'-P energy: -60.412 bonds (distance) P-C4' energy: -62.021 flat angles C4'-P-C4' energy: -61.883 flat angles P-C4'-P energy: -45.775 tors. eta vs tors. theta energy: -58.030 Dist. restrs. and SS energy: 3.976 (S_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: -1433.555762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.555762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.860046 (E_RNA) where: Base-Base interactions energy: -981.591 where: short stacking energy: -458.337 Base-Backbone interact. energy: -0.008 local terms energy: -452.260873 where: bonds (distance) C4'-P energy: -81.376 bonds (distance) P-C4' energy: -85.313 flat angles C4'-P-C4' energy: -89.900 flat angles P-C4'-P energy: -65.881 tors. eta vs tors. theta energy: -129.791 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1410.566882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.566882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.082051 (E_RNA) where: Base-Base interactions energy: -992.869 where: short stacking energy: -439.106 Base-Backbone interact. energy: -1.020 local terms energy: -417.193115 where: bonds (distance) C4'-P energy: -72.914 bonds (distance) P-C4' energy: -75.005 flat angles C4'-P-C4' energy: -89.363 flat angles P-C4'-P energy: -54.746 tors. eta vs tors. theta energy: -125.165 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1357.055360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.055360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.910013 (E_RNA) where: Base-Base interactions energy: -948.384 where: short stacking energy: -400.007 Base-Backbone interact. energy: -3.068 local terms energy: -406.458464 where: bonds (distance) C4'-P energy: -69.340 bonds (distance) P-C4' energy: -72.614 flat angles C4'-P-C4' energy: -86.287 flat angles P-C4'-P energy: -52.873 tors. eta vs tors. theta energy: -125.345 Dist. restrs. and SS energy: 0.855 (S_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: 91 Temperature: 1.050000 Total energy: -1346.881849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.881849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.421848 (E_RNA) where: Base-Base interactions energy: -948.353 where: short stacking energy: -399.993 Base-Backbone interact. energy: 4.177 local terms energy: -403.246189 where: bonds (distance) C4'-P energy: -70.881 bonds (distance) P-C4' energy: -83.684 flat angles C4'-P-C4' energy: -87.101 flat angles P-C4'-P energy: -49.614 tors. eta vs tors. theta energy: -111.966 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1307.181624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.181624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.399869 (E_RNA) where: Base-Base interactions energy: -948.009 where: short stacking energy: -401.269 Base-Backbone interact. energy: -1.561 local terms energy: -358.829968 where: bonds (distance) C4'-P energy: -62.126 bonds (distance) P-C4' energy: -61.338 flat angles C4'-P-C4' energy: -73.328 flat angles P-C4'-P energy: -53.587 tors. eta vs tors. theta energy: -108.451 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. 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: -1237.961116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.961116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.390818 (E_RNA) where: Base-Base interactions energy: -881.429 where: short stacking energy: -367.527 Base-Backbone interact. energy: -1.844 local terms energy: -355.117306 where: bonds (distance) C4'-P energy: -60.309 bonds (distance) P-C4' energy: -72.885 flat angles C4'-P-C4' energy: -68.181 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -109.065 Dist. restrs. and SS energy: 0.430 (S_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: 91 Temperature: 1.200000 Total energy: -1165.638213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.638213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.602612 (E_RNA) where: Base-Base interactions energy: -835.728 where: short stacking energy: -371.395 Base-Backbone interact. energy: 3.002 local terms energy: -333.876564 where: bonds (distance) C4'-P energy: -57.239 bonds (distance) P-C4' energy: -73.883 flat angles C4'-P-C4' energy: -64.310 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -99.239 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1169.204411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.204411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.934124 (E_RNA) where: Base-Base interactions energy: -843.204 where: short stacking energy: -353.623 Base-Backbone interact. energy: -0.003 local terms energy: -328.727772 where: bonds (distance) C4'-P energy: -56.985 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -78.151 flat angles P-C4'-P energy: -43.455 tors. eta vs tors. theta energy: -102.640 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1051.200258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.200258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.580507 (E_RNA) where: Base-Base interactions energy: -716.614 where: short stacking energy: -281.489 Base-Backbone interact. energy: -1.786 local terms energy: -336.180226 where: bonds (distance) C4'-P energy: -67.784 bonds (distance) P-C4' energy: -75.642 flat angles C4'-P-C4' energy: -74.813 flat angles P-C4'-P energy: -44.267 tors. eta vs tors. theta energy: -73.675 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -900.878168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.878168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.274777 (E_RNA) where: Base-Base interactions energy: -632.874 where: short stacking energy: -265.847 Base-Backbone interact. energy: -2.147 local terms energy: -271.253673 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -65.814 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -45.883 tors. eta vs tors. theta energy: -56.194 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1438.942375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.942375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.623463 (E_RNA) where: Base-Base interactions energy: -1004.649 where: short stacking energy: -445.141 Base-Backbone interact. energy: -0.739 local terms energy: -434.236113 where: bonds (distance) C4'-P energy: -79.831 bonds (distance) P-C4' energy: -72.584 flat angles C4'-P-C4' energy: -84.984 flat angles P-C4'-P energy: -68.393 tors. eta vs tors. theta energy: -128.444 Dist. restrs. and SS energy: 0.681 (S_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: -1409.127889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.127889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.445049 (E_RNA) where: Base-Base interactions energy: -979.273 where: short stacking energy: -423.955 Base-Backbone interact. energy: -1.958 local terms energy: -428.214467 where: bonds (distance) C4'-P energy: -69.650 bonds (distance) P-C4' energy: -84.324 flat angles C4'-P-C4' energy: -87.799 flat angles P-C4'-P energy: -66.691 tors. eta vs tors. theta energy: -119.750 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1368.942750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.942750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.408180 (E_RNA) where: Base-Base interactions energy: -957.439 where: short stacking energy: -418.240 Base-Backbone interact. energy: -3.088 local terms energy: -409.880354 where: bonds (distance) C4'-P energy: -63.493 bonds (distance) P-C4' energy: -78.947 flat angles C4'-P-C4' energy: -87.383 flat angles P-C4'-P energy: -55.682 tors. eta vs tors. theta energy: -124.375 Dist. restrs. and SS energy: 1.465 (S_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: 92 Temperature: 1.050000 Total energy: -1355.434295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.434295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.726958 (E_RNA) where: Base-Base interactions energy: -960.340 where: short stacking energy: -397.236 Base-Backbone interact. energy: -1.703 local terms energy: -393.683504 where: bonds (distance) C4'-P energy: -65.674 bonds (distance) P-C4' energy: -74.642 flat angles C4'-P-C4' energy: -74.147 flat angles P-C4'-P energy: -56.063 tors. eta vs tors. theta energy: -123.158 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1302.885717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.885717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.644195 (E_RNA) where: Base-Base interactions energy: -928.160 where: short stacking energy: -396.150 Base-Backbone interact. energy: 3.397 local terms energy: -378.881739 where: bonds (distance) C4'-P energy: -65.053 bonds (distance) P-C4' energy: -69.489 flat angles C4'-P-C4' energy: -86.601 flat angles P-C4'-P energy: -46.590 tors. eta vs tors. theta energy: -111.148 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. 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: -1273.391064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.391064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.841473 (E_RNA) where: Base-Base interactions energy: -906.504 where: short stacking energy: -379.413 Base-Backbone interact. energy: -2.153 local terms energy: -365.184259 where: bonds (distance) C4'-P energy: -72.105 bonds (distance) P-C4' energy: -63.387 flat angles C4'-P-C4' energy: -82.455 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -112.172 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1165.456629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.456629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.207996 (E_RNA) where: Base-Base interactions energy: -831.710 where: short stacking energy: -357.532 Base-Backbone interact. energy: -0.320 local terms energy: -339.177281 where: bonds (distance) C4'-P energy: -60.335 bonds (distance) P-C4' energy: -64.956 flat angles C4'-P-C4' energy: -65.887 flat angles P-C4'-P energy: -50.742 tors. eta vs tors. theta energy: -97.258 Dist. restrs. and SS energy: 5.751 (S_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: 92 Temperature: 1.250000 Total energy: -1129.967276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.967276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.944310 (E_RNA) where: Base-Base interactions energy: -793.306 where: short stacking energy: -341.806 Base-Backbone interact. energy: -0.618 local terms energy: -341.020422 where: bonds (distance) C4'-P energy: -66.289 bonds (distance) P-C4' energy: -72.644 flat angles C4'-P-C4' energy: -65.699 flat angles P-C4'-P energy: -44.408 tors. eta vs tors. theta energy: -91.981 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1048.891623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.891623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.313072 (E_RNA) where: Base-Base interactions energy: -744.968 where: short stacking energy: -309.316 Base-Backbone interact. energy: -1.176 local terms energy: -305.168633 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -59.179 flat angles C4'-P-C4' energy: -68.918 flat angles P-C4'-P energy: -47.312 tors. eta vs tors. theta energy: -77.821 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -902.105684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.105684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.192585 (E_RNA) where: Base-Base interactions energy: -638.211 where: short stacking energy: -255.583 Base-Backbone interact. energy: -3.234 local terms energy: -267.747918 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -60.010 flat angles C4'-P-C4' energy: -67.192 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -55.278 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1451.131066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.131066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.259666 (E_RNA) where: Base-Base interactions energy: -1013.507 where: short stacking energy: -442.323 Base-Backbone interact. energy: -0.448 local terms energy: -437.305163 where: bonds (distance) C4'-P energy: -80.537 bonds (distance) P-C4' energy: -76.044 flat angles C4'-P-C4' energy: -82.368 flat angles P-C4'-P energy: -65.904 tors. eta vs tors. theta energy: -132.452 Dist. restrs. and SS energy: 0.129 (S_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: -1420.311766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.311766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.957492 (E_RNA) where: Base-Base interactions energy: -992.994 where: short stacking energy: -428.523 Base-Backbone interact. energy: -2.339 local terms energy: -425.624441 where: bonds (distance) C4'-P energy: -71.658 bonds (distance) P-C4' energy: -82.641 flat angles C4'-P-C4' energy: -87.560 flat angles P-C4'-P energy: -58.856 tors. eta vs tors. theta energy: -124.910 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1386.771573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.771573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.552718 (E_RNA) where: Base-Base interactions energy: -964.777 where: short stacking energy: -401.470 Base-Backbone interact. energy: -1.769 local terms energy: -421.006543 where: bonds (distance) C4'-P energy: -81.168 bonds (distance) P-C4' energy: -75.710 flat angles C4'-P-C4' energy: -85.693 flat angles P-C4'-P energy: -62.253 tors. eta vs tors. theta energy: -116.183 Dist. restrs. and SS energy: 0.781 (S_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: 93 Temperature: 1.050000 Total energy: -1350.507339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.507339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.628298 (E_RNA) where: Base-Base interactions energy: -953.412 where: short stacking energy: -420.550 Base-Backbone interact. energy: -0.697 local terms energy: -396.519659 where: bonds (distance) C4'-P energy: -69.300 bonds (distance) P-C4' energy: -72.915 flat angles C4'-P-C4' energy: -76.621 flat angles P-C4'-P energy: -62.937 tors. eta vs tors. theta energy: -114.746 Dist. restrs. and SS energy: 0.121 (S_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: 93 Temperature: 1.100000 Total energy: -1255.901867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.901867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.033696 (E_RNA) where: Base-Base interactions energy: -890.007 where: short stacking energy: -365.751 Base-Backbone interact. energy: -1.253 local terms energy: -365.773448 where: bonds (distance) C4'-P energy: -70.974 bonds (distance) P-C4' energy: -73.582 flat angles C4'-P-C4' energy: -74.971 flat angles P-C4'-P energy: -44.339 tors. eta vs tors. theta energy: -101.907 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. 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: -1264.943681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.943681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.403381 (E_RNA) where: Base-Base interactions energy: -894.407 where: short stacking energy: -397.551 Base-Backbone interact. energy: -0.882 local terms energy: -370.113637 where: bonds (distance) C4'-P energy: -67.316 bonds (distance) P-C4' energy: -60.676 flat angles C4'-P-C4' energy: -84.469 flat angles P-C4'-P energy: -49.794 tors. eta vs tors. theta energy: -107.858 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1174.929603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.929603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.881812 (E_RNA) where: Base-Base interactions energy: -839.482 where: short stacking energy: -335.355 Base-Backbone interact. energy: -3.803 local terms energy: -341.596681 where: bonds (distance) C4'-P energy: -59.884 bonds (distance) P-C4' energy: -63.161 flat angles C4'-P-C4' energy: -77.151 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -100.403 Dist. restrs. and SS energy: 9.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1124.597914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.597914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.753191 (E_RNA) where: Base-Base interactions energy: -788.938 where: short stacking energy: -334.475 Base-Backbone interact. energy: -0.792 local terms energy: -336.023535 where: bonds (distance) C4'-P energy: -62.742 bonds (distance) P-C4' energy: -65.327 flat angles C4'-P-C4' energy: -75.524 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -97.335 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1087.207680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.207680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.497724 (E_RNA) where: Base-Base interactions energy: -754.286 where: short stacking energy: -331.407 Base-Backbone interact. energy: 4.777 local terms energy: -342.988998 where: bonds (distance) C4'-P energy: -73.894 bonds (distance) P-C4' energy: -65.732 flat angles C4'-P-C4' energy: -65.831 flat angles P-C4'-P energy: -47.499 tors. eta vs tors. theta energy: -90.033 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -929.546418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.546418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.679779 (E_RNA) where: Base-Base interactions energy: -631.424 where: short stacking energy: -274.057 Base-Backbone interact. energy: -3.537 local terms energy: -298.719051 where: bonds (distance) C4'-P energy: -58.382 bonds (distance) P-C4' energy: -74.468 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -74.456 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1443.651848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.651848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.927931 (E_RNA) where: Base-Base interactions energy: -1008.849 where: short stacking energy: -446.606 Base-Backbone interact. energy: -1.047 local terms energy: -434.031854 where: bonds (distance) C4'-P energy: -76.121 bonds (distance) P-C4' energy: -72.836 flat angles C4'-P-C4' energy: -89.513 flat angles P-C4'-P energy: -64.874 tors. eta vs tors. theta energy: -130.688 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1413.694200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.694200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.848529 (E_RNA) where: Base-Base interactions energy: -996.764 where: short stacking energy: -429.633 Base-Backbone interact. energy: 1.444 local terms energy: -418.527815 where: bonds (distance) C4'-P energy: -72.884 bonds (distance) P-C4' energy: -86.374 flat angles C4'-P-C4' energy: -80.230 flat angles P-C4'-P energy: -61.585 tors. eta vs tors. theta energy: -117.455 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1351.987040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.987040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.997215 (E_RNA) where: Base-Base interactions energy: -957.932 where: short stacking energy: -406.867 Base-Backbone interact. energy: -1.166 local terms energy: -393.899677 where: bonds (distance) C4'-P energy: -69.222 bonds (distance) P-C4' energy: -70.087 flat angles C4'-P-C4' energy: -83.116 flat angles P-C4'-P energy: -53.858 tors. eta vs tors. theta energy: -117.616 Dist. restrs. and SS energy: 1.010 (S_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: 94 Temperature: 1.050000 Total energy: -1358.408876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.408876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.039910 (E_RNA) where: Base-Base interactions energy: -951.369 where: short stacking energy: -407.880 Base-Backbone interact. energy: -1.589 local terms energy: -406.081862 where: bonds (distance) C4'-P energy: -65.744 bonds (distance) P-C4' energy: -75.926 flat angles C4'-P-C4' energy: -85.223 flat angles P-C4'-P energy: -60.297 tors. eta vs tors. theta energy: -118.892 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1294.957351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.957351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.719657 (E_RNA) where: Base-Base interactions energy: -907.202 where: short stacking energy: -387.446 Base-Backbone interact. energy: 0.320 local terms energy: -388.837812 where: bonds (distance) C4'-P energy: -69.816 bonds (distance) P-C4' energy: -71.745 flat angles C4'-P-C4' energy: -78.277 flat angles P-C4'-P energy: -49.609 tors. eta vs tors. theta energy: -119.391 Dist. restrs. and SS energy: 0.762 (S_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: 94 Temperature: 1.150000 Total energy: -1290.656671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.656671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.546818 (E_RNA) where: Base-Base interactions energy: -919.878 where: short stacking energy: -391.157 Base-Backbone interact. energy: 0.414 local terms energy: -372.082873 where: bonds (distance) C4'-P energy: -62.084 bonds (distance) P-C4' energy: -56.842 flat angles C4'-P-C4' energy: -86.993 flat angles P-C4'-P energy: -48.847 tors. eta vs tors. theta energy: -117.317 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1191.248345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.248345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.576985 (E_RNA) where: Base-Base interactions energy: -850.420 where: short stacking energy: -355.608 Base-Backbone interact. energy: -1.365 local terms energy: -341.792389 where: bonds (distance) C4'-P energy: -58.432 bonds (distance) P-C4' energy: -72.286 flat angles C4'-P-C4' energy: -70.940 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -104.801 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1155.275165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.275165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.369152 (E_RNA) where: Base-Base interactions energy: -812.758 where: short stacking energy: -340.727 Base-Backbone interact. energy: 2.301 local terms energy: -345.911654 where: bonds (distance) C4'-P energy: -56.435 bonds (distance) P-C4' energy: -60.582 flat angles C4'-P-C4' energy: -72.869 flat angles P-C4'-P energy: -52.646 tors. eta vs tors. theta energy: -103.380 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1093.998431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.998431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.712814 (E_RNA) where: Base-Base interactions energy: -778.531 where: short stacking energy: -306.810 Base-Backbone interact. energy: 2.923 local terms energy: -324.104696 where: bonds (distance) C4'-P energy: -61.180 bonds (distance) P-C4' energy: -53.613 flat angles C4'-P-C4' energy: -73.996 flat angles P-C4'-P energy: -46.379 tors. eta vs tors. theta energy: -88.936 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -854.338942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.338942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.659469 (E_RNA) where: Base-Base interactions energy: -599.546 where: short stacking energy: -248.989 Base-Backbone interact. energy: -1.461 local terms energy: -258.652429 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -69.486 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1442.916806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.916806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.220746 (E_RNA) where: Base-Base interactions energy: -999.770 where: short stacking energy: -419.234 Base-Backbone interact. energy: -1.695 local terms energy: -441.756255 where: bonds (distance) C4'-P energy: -76.610 bonds (distance) P-C4' energy: -79.960 flat angles C4'-P-C4' energy: -90.804 flat angles P-C4'-P energy: -67.324 tors. eta vs tors. theta energy: -127.059 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1376.236983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.236983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.487501 (E_RNA) where: Base-Base interactions energy: -967.401 where: short stacking energy: -415.866 Base-Backbone interact. energy: -2.036 local terms energy: -408.050272 where: bonds (distance) C4'-P energy: -70.214 bonds (distance) P-C4' energy: -76.235 flat angles C4'-P-C4' energy: -82.097 flat angles P-C4'-P energy: -64.639 tors. eta vs tors. theta energy: -114.864 Dist. restrs. and SS energy: 1.251 (S_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: 95 Temperature: 1.000000 Total energy: -1391.144015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.144015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.983890 (E_RNA) where: Base-Base interactions energy: -977.141 where: short stacking energy: -425.194 Base-Backbone interact. energy: -0.686 local terms energy: -414.156925 where: bonds (distance) C4'-P energy: -75.666 bonds (distance) P-C4' energy: -77.187 flat angles C4'-P-C4' energy: -86.867 flat angles P-C4'-P energy: -52.326 tors. eta vs tors. theta energy: -122.110 Dist. restrs. and SS energy: 0.840 (S_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: 95 Temperature: 1.050000 Total energy: -1372.472740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.472740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.703183 (E_RNA) where: Base-Base interactions energy: -973.671 where: short stacking energy: -404.945 Base-Backbone interact. energy: -1.600 local terms energy: -397.432282 where: bonds (distance) C4'-P energy: -70.515 bonds (distance) P-C4' energy: -77.184 flat angles C4'-P-C4' energy: -89.121 flat angles P-C4'-P energy: -53.282 tors. eta vs tors. theta energy: -107.330 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1321.754624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.754624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.538331 (E_RNA) where: Base-Base interactions energy: -933.238 where: short stacking energy: -401.911 Base-Backbone interact. energy: -0.940 local terms energy: -388.360324 where: bonds (distance) C4'-P energy: -61.845 bonds (distance) P-C4' energy: -62.180 flat angles C4'-P-C4' energy: -79.128 flat angles P-C4'-P energy: -64.372 tors. eta vs tors. theta energy: -120.835 Dist. restrs. and SS energy: 0.784 (S_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: 95 Temperature: 1.150000 Total energy: -1274.578688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.578688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.504154 (E_RNA) where: Base-Base interactions energy: -888.521 where: short stacking energy: -380.176 Base-Backbone interact. energy: -0.761 local terms energy: -386.221981 where: bonds (distance) C4'-P energy: -65.563 bonds (distance) P-C4' energy: -73.115 flat angles C4'-P-C4' energy: -82.531 flat angles P-C4'-P energy: -57.403 tors. eta vs tors. theta energy: -107.609 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1209.402013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.402013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.674030 (E_RNA) where: Base-Base interactions energy: -873.237 where: short stacking energy: -362.093 Base-Backbone interact. energy: -0.899 local terms energy: -340.538044 where: bonds (distance) C4'-P energy: -57.974 bonds (distance) P-C4' energy: -58.263 flat angles C4'-P-C4' energy: -71.143 flat angles P-C4'-P energy: -48.855 tors. eta vs tors. theta energy: -104.303 Dist. restrs. and SS energy: 5.272 (S_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: 95 Temperature: 1.250000 Total energy: -1100.227242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.227242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.385814 (E_RNA) where: Base-Base interactions energy: -784.185 where: short stacking energy: -308.197 Base-Backbone interact. energy: 3.279 local terms energy: -326.480619 where: bonds (distance) C4'-P energy: -63.223 bonds (distance) P-C4' energy: -65.191 flat angles C4'-P-C4' energy: -70.876 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -94.356 Dist. restrs. and SS energy: 7.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1097.741874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.741874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.093799 (E_RNA) where: Base-Base interactions energy: -799.524 where: short stacking energy: -331.850 Base-Backbone interact. energy: -0.604 local terms energy: -297.965768 where: bonds (distance) C4'-P energy: -60.805 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -60.480 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -83.118 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -900.357219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.357219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.748344 (E_RNA) where: Base-Base interactions energy: -630.003 where: short stacking energy: -255.748 Base-Backbone interact. energy: 3.366 local terms energy: -280.111620 where: bonds (distance) C4'-P energy: -62.400 bonds (distance) P-C4' energy: -65.512 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -56.803 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1441.920632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.920632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.084403 (E_RNA) where: Base-Base interactions energy: -1014.686 where: short stacking energy: -442.556 Base-Backbone interact. energy: -0.716 local terms energy: -426.682245 where: bonds (distance) C4'-P energy: -77.373 bonds (distance) P-C4' energy: -77.710 flat angles C4'-P-C4' energy: -90.683 flat angles P-C4'-P energy: -54.614 tors. eta vs tors. theta energy: -126.302 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1376.897727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.897727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.899658 (E_RNA) where: Base-Base interactions energy: -994.835 where: short stacking energy: -423.746 Base-Backbone interact. energy: -1.512 local terms energy: -381.552798 where: bonds (distance) C4'-P energy: -72.409 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -79.575 flat angles P-C4'-P energy: -58.514 tors. eta vs tors. theta energy: -112.324 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1391.724896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.724896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.847310 (E_RNA) where: Base-Base interactions energy: -991.256 where: short stacking energy: -425.450 Base-Backbone interact. energy: 1.879 local terms energy: -402.470963 where: bonds (distance) C4'-P energy: -65.149 bonds (distance) P-C4' energy: -68.029 flat angles C4'-P-C4' energy: -87.956 flat angles P-C4'-P energy: -63.424 tors. eta vs tors. theta energy: -117.913 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1352.064672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.064672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.448438 (E_RNA) where: Base-Base interactions energy: -933.445 where: short stacking energy: -401.877 Base-Backbone interact. energy: -1.163 local terms energy: -417.840471 where: bonds (distance) C4'-P energy: -67.115 bonds (distance) P-C4' energy: -71.336 flat angles C4'-P-C4' energy: -92.541 flat angles P-C4'-P energy: -61.764 tors. eta vs tors. theta energy: -125.085 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1322.922747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.922747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.567056 (E_RNA) where: Base-Base interactions energy: -926.194 where: short stacking energy: -410.165 Base-Backbone interact. energy: -1.085 local terms energy: -396.288074 where: bonds (distance) C4'-P energy: -65.949 bonds (distance) P-C4' energy: -77.032 flat angles C4'-P-C4' energy: -81.865 flat angles P-C4'-P energy: -51.805 tors. eta vs tors. theta energy: -119.637 Dist. restrs. and SS energy: 0.644 (S_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: 96 Temperature: 1.150000 Total energy: -1232.383368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.383368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.198776 (E_RNA) where: Base-Base interactions energy: -867.223 where: short stacking energy: -358.735 Base-Backbone interact. energy: 0.358 local terms energy: -370.334304 where: bonds (distance) C4'-P energy: -64.555 bonds (distance) P-C4' energy: -61.139 flat angles C4'-P-C4' energy: -85.000 flat angles P-C4'-P energy: -58.805 tors. eta vs tors. theta energy: -100.836 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1178.663715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.663715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.191034 (E_RNA) where: Base-Base interactions energy: -847.730 where: short stacking energy: -356.205 Base-Backbone interact. energy: -0.871 local terms energy: -335.589700 where: bonds (distance) C4'-P energy: -57.401 bonds (distance) P-C4' energy: -55.726 flat angles C4'-P-C4' energy: -75.352 flat angles P-C4'-P energy: -43.682 tors. eta vs tors. theta energy: -103.429 Dist. restrs. and SS energy: 5.527 (S_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: 96 Temperature: 1.250000 Total energy: -1103.237094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.237094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.416194 (E_RNA) where: Base-Base interactions energy: -786.549 where: short stacking energy: -326.541 Base-Backbone interact. energy: -3.149 local terms energy: -322.718035 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -59.090 flat angles C4'-P-C4' energy: -81.480 flat angles P-C4'-P energy: -42.553 tors. eta vs tors. theta energy: -85.484 Dist. restrs. and SS energy: 9.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1053.113360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.113360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.162776 (E_RNA) where: Base-Base interactions energy: -730.108 where: short stacking energy: -305.904 Base-Backbone interact. energy: -0.027 local terms energy: -324.027457 where: bonds (distance) C4'-P energy: -60.667 bonds (distance) P-C4' energy: -61.661 flat angles C4'-P-C4' energy: -71.874 flat angles P-C4'-P energy: -46.126 tors. eta vs tors. theta energy: -83.700 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -918.199455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.199455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.213987 (E_RNA) where: Base-Base interactions energy: -652.435 where: short stacking energy: -251.044 Base-Backbone interact. energy: 0.792 local terms energy: -270.571778 where: bonds (distance) C4'-P energy: -52.078 bonds (distance) P-C4' energy: -69.886 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -45.595 tors. eta vs tors. theta energy: -58.239 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1438.951751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.951751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.655430 (E_RNA) where: Base-Base interactions energy: -999.581 where: short stacking energy: -438.188 Base-Backbone interact. energy: -1.837 local terms energy: -438.237219 where: bonds (distance) C4'-P energy: -80.049 bonds (distance) P-C4' energy: -82.902 flat angles C4'-P-C4' energy: -85.180 flat angles P-C4'-P energy: -59.904 tors. eta vs tors. theta energy: -130.203 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1398.911689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.911689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.697861 (E_RNA) where: Base-Base interactions energy: -1001.710 where: short stacking energy: -429.749 Base-Backbone interact. energy: 0.212 local terms energy: -398.199449 where: bonds (distance) C4'-P energy: -64.514 bonds (distance) P-C4' energy: -67.341 flat angles C4'-P-C4' energy: -84.664 flat angles P-C4'-P energy: -64.261 tors. eta vs tors. theta energy: -117.420 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1359.771760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.771760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.742238 (E_RNA) where: Base-Base interactions energy: -968.988 where: short stacking energy: -401.897 Base-Backbone interact. energy: 2.885 local terms energy: -394.639325 where: bonds (distance) C4'-P energy: -64.006 bonds (distance) P-C4' energy: -68.931 flat angles C4'-P-C4' energy: -88.747 flat angles P-C4'-P energy: -50.556 tors. eta vs tors. theta energy: -122.399 Dist. restrs. and SS energy: 0.970 (S_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: 97 Temperature: 1.050000 Total energy: -1390.140306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.140306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.743750 (E_RNA) where: Base-Base interactions energy: -970.083 where: short stacking energy: -433.843 Base-Backbone interact. energy: 0.728 local terms energy: -421.388322 where: bonds (distance) C4'-P energy: -66.784 bonds (distance) P-C4' energy: -72.168 flat angles C4'-P-C4' energy: -89.396 flat angles P-C4'-P energy: -65.857 tors. eta vs tors. theta energy: -127.184 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1321.366223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.366223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.582254 (E_RNA) where: Base-Base interactions energy: -938.827 where: short stacking energy: -407.693 Base-Backbone interact. energy: 6.021 local terms energy: -389.776347 where: bonds (distance) C4'-P energy: -56.342 bonds (distance) P-C4' energy: -63.092 flat angles C4'-P-C4' energy: -88.665 flat angles P-C4'-P energy: -61.941 tors. eta vs tors. theta energy: -119.736 Dist. restrs. and SS energy: 1.216 (S_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: 97 Temperature: 1.150000 Total energy: -1225.884142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.884142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.287949 (E_RNA) where: Base-Base interactions energy: -863.719 where: short stacking energy: -372.843 Base-Backbone interact. energy: 1.368 local terms energy: -364.936453 where: bonds (distance) C4'-P energy: -63.611 bonds (distance) P-C4' energy: -65.968 flat angles C4'-P-C4' energy: -76.662 flat angles P-C4'-P energy: -49.193 tors. eta vs tors. theta energy: -109.503 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1185.728730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.728730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.090169 (E_RNA) where: Base-Base interactions energy: -833.560 where: short stacking energy: -367.993 Base-Backbone interact. energy: -1.606 local terms energy: -352.924068 where: bonds (distance) C4'-P energy: -66.052 bonds (distance) P-C4' energy: -70.026 flat angles C4'-P-C4' energy: -77.400 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -96.357 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1114.521465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.521465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.699113 (E_RNA) where: Base-Base interactions energy: -767.390 where: short stacking energy: -327.115 Base-Backbone interact. energy: -0.708 local terms energy: -347.600586 where: bonds (distance) C4'-P energy: -66.172 bonds (distance) P-C4' energy: -62.911 flat angles C4'-P-C4' energy: -73.328 flat angles P-C4'-P energy: -53.856 tors. eta vs tors. theta energy: -91.334 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1054.026929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.026929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.118202 (E_RNA) where: Base-Base interactions energy: -746.416 where: short stacking energy: -296.119 Base-Backbone interact. energy: 5.132 local terms energy: -316.833316 where: bonds (distance) C4'-P energy: -52.369 bonds (distance) P-C4' energy: -59.747 flat angles C4'-P-C4' energy: -77.092 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -90.243 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -893.031696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.031696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.535386 (E_RNA) where: Base-Base interactions energy: -614.558 where: short stacking energy: -261.902 Base-Backbone interact. energy: -0.069 local terms energy: -285.908531 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -72.956 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -44.000 tors. eta vs tors. theta energy: -63.043 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1454.289484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.289484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.616764 (E_RNA) where: Base-Base interactions energy: -1031.320 where: short stacking energy: -440.443 Base-Backbone interact. energy: -2.024 local terms energy: -421.272790 where: bonds (distance) C4'-P energy: -57.403 bonds (distance) P-C4' energy: -83.440 flat angles C4'-P-C4' energy: -88.390 flat angles P-C4'-P energy: -66.214 tors. eta vs tors. theta energy: -125.825 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. 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: -1401.625246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.625246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.382761 (E_RNA) where: Base-Base interactions energy: -993.959 where: short stacking energy: -394.982 Base-Backbone interact. energy: -0.191 local terms energy: -408.232835 where: bonds (distance) C4'-P energy: -74.619 bonds (distance) P-C4' energy: -83.832 flat angles C4'-P-C4' energy: -87.046 flat angles P-C4'-P energy: -54.115 tors. eta vs tors. theta energy: -108.621 Dist. restrs. and SS energy: 0.758 (S_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: 98 Temperature: 1.000000 Total energy: -1370.496107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.496107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.068160 (E_RNA) where: Base-Base interactions energy: -958.164 where: short stacking energy: -423.458 Base-Backbone interact. energy: 2.243 local terms energy: -415.147290 where: bonds (distance) C4'-P energy: -78.048 bonds (distance) P-C4' energy: -73.837 flat angles C4'-P-C4' energy: -91.221 flat angles P-C4'-P energy: -52.512 tors. eta vs tors. theta energy: -119.529 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1367.025969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.025969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.911892 (E_RNA) where: Base-Base interactions energy: -979.344 where: short stacking energy: -411.797 Base-Backbone interact. energy: -4.249 local terms energy: -384.318634 where: bonds (distance) C4'-P energy: -65.544 bonds (distance) P-C4' energy: -71.120 flat angles C4'-P-C4' energy: -88.461 flat angles P-C4'-P energy: -45.479 tors. eta vs tors. theta energy: -113.714 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1281.162552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.162552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.872494 (E_RNA) where: Base-Base interactions energy: -893.177 where: short stacking energy: -386.627 Base-Backbone interact. energy: -2.010 local terms energy: -386.685556 where: bonds (distance) C4'-P energy: -65.339 bonds (distance) P-C4' energy: -78.394 flat angles C4'-P-C4' energy: -78.833 flat angles P-C4'-P energy: -47.297 tors. eta vs tors. theta energy: -116.822 Dist. restrs. and SS energy: 0.710 (S_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: 98 Temperature: 1.150000 Total energy: -1260.149881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.149881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.074568 (E_RNA) where: Base-Base interactions energy: -899.702 where: short stacking energy: -380.822 Base-Backbone interact. energy: -0.929 local terms energy: -360.443398 where: bonds (distance) C4'-P energy: -62.641 bonds (distance) P-C4' energy: -64.673 flat angles C4'-P-C4' energy: -75.311 flat angles P-C4'-P energy: -58.057 tors. eta vs tors. theta energy: -99.762 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1192.185629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.185629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.901960 (E_RNA) where: Base-Base interactions energy: -849.883 where: short stacking energy: -366.924 Base-Backbone interact. energy: -1.384 local terms energy: -344.635104 where: bonds (distance) C4'-P energy: -65.442 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -75.107 flat angles P-C4'-P energy: -52.842 tors. eta vs tors. theta energy: -96.618 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1111.191944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.191944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.988444 (E_RNA) where: Base-Base interactions energy: -758.556 where: short stacking energy: -308.799 Base-Backbone interact. energy: 1.906 local terms energy: -355.337988 where: bonds (distance) C4'-P energy: -67.937 bonds (distance) P-C4' energy: -75.689 flat angles C4'-P-C4' energy: -78.067 flat angles P-C4'-P energy: -49.342 tors. eta vs tors. theta energy: -84.303 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1081.276758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.276758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.248826 (E_RNA) where: Base-Base interactions energy: -756.083 where: short stacking energy: -299.629 Base-Backbone interact. energy: 0.202 local terms energy: -331.367812 where: bonds (distance) C4'-P energy: -60.005 bonds (distance) P-C4' energy: -72.943 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -43.665 tors. eta vs tors. theta energy: -99.242 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -876.230061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.230061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.111962 (E_RNA) where: Base-Base interactions energy: -619.038 where: short stacking energy: -253.503 Base-Backbone interact. energy: 8.122 local terms energy: -268.196503 where: bonds (distance) C4'-P energy: -67.016 bonds (distance) P-C4' energy: -54.391 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -42.033 tors. eta vs tors. theta energy: -55.773 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1463.964008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.964008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.225426 (E_RNA) where: Base-Base interactions energy: -1018.779 where: short stacking energy: -458.166 Base-Backbone interact. energy: -2.351 local terms energy: -443.095259 where: bonds (distance) C4'-P energy: -77.970 bonds (distance) P-C4' energy: -81.120 flat angles C4'-P-C4' energy: -92.912 flat angles P-C4'-P energy: -62.248 tors. eta vs tors. theta energy: -128.846 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. 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: -1402.291348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.291348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.796622 (E_RNA) where: Base-Base interactions energy: -989.167 where: short stacking energy: -422.924 Base-Backbone interact. energy: -0.781 local terms energy: -412.849114 where: bonds (distance) C4'-P energy: -82.270 bonds (distance) P-C4' energy: -72.686 flat angles C4'-P-C4' energy: -90.060 flat angles P-C4'-P energy: -51.708 tors. eta vs tors. theta energy: -116.125 Dist. restrs. and SS energy: 0.505 (S_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: 99 Temperature: 1.000000 Total energy: -1364.901584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.901584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.049392 (E_RNA) where: Base-Base interactions energy: -953.497 where: short stacking energy: -407.358 Base-Backbone interact. energy: 1.087 local terms energy: -412.639514 where: bonds (distance) C4'-P energy: -72.763 bonds (distance) P-C4' energy: -78.617 flat angles C4'-P-C4' energy: -81.610 flat angles P-C4'-P energy: -61.060 tors. eta vs tors. theta energy: -118.589 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1304.816196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.816196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.174612 (E_RNA) where: Base-Base interactions energy: -915.094 where: short stacking energy: -396.946 Base-Backbone interact. energy: -2.039 local terms energy: -389.042281 where: bonds (distance) C4'-P energy: -64.255 bonds (distance) P-C4' energy: -81.358 flat angles C4'-P-C4' energy: -83.840 flat angles P-C4'-P energy: -47.085 tors. eta vs tors. theta energy: -112.504 Dist. restrs. and SS energy: 1.358 (S_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: 99 Temperature: 1.100000 Total energy: -1306.389696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.389696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.005516 (E_RNA) where: Base-Base interactions energy: -914.868 where: short stacking energy: -376.033 Base-Backbone interact. energy: -2.233 local terms energy: -389.905083 where: bonds (distance) C4'-P energy: -69.912 bonds (distance) P-C4' energy: -70.008 flat angles C4'-P-C4' energy: -85.675 flat angles P-C4'-P energy: -55.641 tors. eta vs tors. theta energy: -108.669 Dist. restrs. and SS energy: 0.616 (S_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: 99 Temperature: 1.150000 Total energy: -1245.678688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.678688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.155127 (E_RNA) where: Base-Base interactions energy: -874.397 where: short stacking energy: -372.714 Base-Backbone interact. energy: -1.084 local terms energy: -370.674483 where: bonds (distance) C4'-P energy: -52.505 bonds (distance) P-C4' energy: -75.198 flat angles C4'-P-C4' energy: -79.560 flat angles P-C4'-P energy: -55.630 tors. eta vs tors. theta energy: -107.782 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1183.619000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.619000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.616545 (E_RNA) where: Base-Base interactions energy: -821.280 where: short stacking energy: -339.044 Base-Backbone interact. energy: 1.517 local terms energy: -373.853525 where: bonds (distance) C4'-P energy: -65.602 bonds (distance) P-C4' energy: -75.215 flat angles C4'-P-C4' energy: -79.725 flat angles P-C4'-P energy: -49.419 tors. eta vs tors. theta energy: -103.893 Dist. restrs. and SS energy: 9.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1147.069666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.069666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.035981 (E_RNA) where: Base-Base interactions energy: -810.139 where: short stacking energy: -337.439 Base-Backbone interact. energy: -1.002 local terms energy: -336.894614 where: bonds (distance) C4'-P energy: -68.359 bonds (distance) P-C4' energy: -63.832 flat angles C4'-P-C4' energy: -72.150 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -92.942 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1072.792420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.792420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.590695 (E_RNA) where: Base-Base interactions energy: -761.185 where: short stacking energy: -315.735 Base-Backbone interact. energy: -0.347 local terms energy: -319.058967 where: bonds (distance) C4'-P energy: -72.402 bonds (distance) P-C4' energy: -61.652 flat angles C4'-P-C4' energy: -61.658 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -81.019 Dist. restrs. and SS energy: 7.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -886.941264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.941264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.691346 (E_RNA) where: Base-Base interactions energy: -616.060 where: short stacking energy: -256.288 Base-Backbone interact. energy: -1.542 local terms energy: -276.089022 where: bonds (distance) C4'-P energy: -50.249 bonds (distance) P-C4' energy: -70.632 flat angles C4'-P-C4' energy: -67.700 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1446.208490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.208490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.817360 (E_RNA) where: Base-Base interactions energy: -1010.790 where: short stacking energy: -430.167 Base-Backbone interact. energy: -1.803 local terms energy: -434.224576 where: bonds (distance) C4'-P energy: -78.454 bonds (distance) P-C4' energy: -80.083 flat angles C4'-P-C4' energy: -90.342 flat angles P-C4'-P energy: -59.277 tors. eta vs tors. theta energy: -126.068 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1395.748848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.748848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.315707 (E_RNA) where: Base-Base interactions energy: -984.341 where: short stacking energy: -415.602 Base-Backbone interact. energy: -1.094 local terms energy: -410.881283 where: bonds (distance) C4'-P energy: -77.255 bonds (distance) P-C4' energy: -75.991 flat angles C4'-P-C4' energy: -85.636 flat angles P-C4'-P energy: -58.082 tors. eta vs tors. theta energy: -113.918 Dist. restrs. and SS energy: 0.567 (S_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: 100 Temperature: 1.000000 Total energy: -1381.727794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.727794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.110225 (E_RNA) where: Base-Base interactions energy: -976.366 where: short stacking energy: -414.018 Base-Backbone interact. energy: 1.473 local terms energy: -407.216881 where: bonds (distance) C4'-P energy: -70.678 bonds (distance) P-C4' energy: -73.759 flat angles C4'-P-C4' energy: -75.541 flat angles P-C4'-P energy: -65.558 tors. eta vs tors. theta energy: -121.681 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1308.612126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.612126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.658482 (E_RNA) where: Base-Base interactions energy: -938.263 where: short stacking energy: -399.323 Base-Backbone interact. energy: 2.534 local terms energy: -373.929954 where: bonds (distance) C4'-P energy: -67.461 bonds (distance) P-C4' energy: -77.048 flat angles C4'-P-C4' energy: -71.943 flat angles P-C4'-P energy: -52.063 tors. eta vs tors. theta energy: -105.415 Dist. restrs. and SS energy: 1.046 (S_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: 100 Temperature: 1.100000 Total energy: -1286.831946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.831946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.653633 (E_RNA) where: Base-Base interactions energy: -904.423 where: short stacking energy: -386.457 Base-Backbone interact. energy: -2.664 local terms energy: -380.566327 where: bonds (distance) C4'-P energy: -64.873 bonds (distance) P-C4' energy: -62.984 flat angles C4'-P-C4' energy: -87.710 flat angles P-C4'-P energy: -48.920 tors. eta vs tors. theta energy: -116.079 Dist. restrs. and SS energy: 0.822 (S_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: 100 Temperature: 1.150000 Total energy: -1245.473317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.473317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.232057 (E_RNA) where: Base-Base interactions energy: -890.324 where: short stacking energy: -381.653 Base-Backbone interact. energy: -1.442 local terms energy: -354.465516 where: bonds (distance) C4'-P energy: -66.866 bonds (distance) P-C4' energy: -56.439 flat angles C4'-P-C4' energy: -78.447 flat angles P-C4'-P energy: -43.998 tors. eta vs tors. theta energy: -108.716 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. 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: -1167.455466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.455466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.159808 (E_RNA) where: Base-Base interactions energy: -826.981 where: short stacking energy: -358.718 Base-Backbone interact. energy: -1.702 local terms energy: -339.476956 where: bonds (distance) C4'-P energy: -66.899 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -80.147 flat angles P-C4'-P energy: -49.011 tors. eta vs tors. theta energy: -98.802 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1159.501447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.501447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.757630 (E_RNA) where: Base-Base interactions energy: -822.907 where: short stacking energy: -331.670 Base-Backbone interact. energy: 0.747 local terms energy: -340.598327 where: bonds (distance) C4'-P energy: -55.723 bonds (distance) P-C4' energy: -68.397 flat angles C4'-P-C4' energy: -64.978 flat angles P-C4'-P energy: -57.535 tors. eta vs tors. theta energy: -93.966 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1044.124924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.124924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.602736 (E_RNA) where: Base-Base interactions energy: -736.042 where: short stacking energy: -311.412 Base-Backbone interact. energy: 0.010 local terms energy: -309.570548 where: bonds (distance) C4'-P energy: -51.976 bonds (distance) P-C4' energy: -54.663 flat angles C4'-P-C4' energy: -68.766 flat angles P-C4'-P energy: -51.632 tors. eta vs tors. theta energy: -82.533 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -884.567634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.567634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.135199 (E_RNA) where: Base-Base interactions energy: -613.065 where: short stacking energy: -276.161 Base-Backbone interact. energy: 0.789 local terms energy: -276.859152 where: bonds (distance) C4'-P energy: -52.589 bonds (distance) P-C4' energy: -64.163 flat angles C4'-P-C4' energy: -62.867 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -65.800 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1489.041809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.041809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.747628 (E_RNA) where: Base-Base interactions energy: -1035.267 where: short stacking energy: -446.827 Base-Backbone interact. energy: -0.869 local terms energy: -453.611654 where: bonds (distance) C4'-P energy: -80.048 bonds (distance) P-C4' energy: -78.414 flat angles C4'-P-C4' energy: -95.533 flat angles P-C4'-P energy: -66.430 tors. eta vs tors. theta energy: -133.188 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1406.658300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.658300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.085976 (E_RNA) where: Base-Base interactions energy: -995.743 where: short stacking energy: -420.684 Base-Backbone interact. energy: -1.185 local terms energy: -410.157538 where: bonds (distance) C4'-P energy: -69.188 bonds (distance) P-C4' energy: -75.183 flat angles C4'-P-C4' energy: -92.003 flat angles P-C4'-P energy: -53.465 tors. eta vs tors. theta energy: -120.319 Dist. restrs. and SS energy: 0.428 (S_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: 101 Temperature: 1.000000 Total energy: -1370.352971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.352971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.445099 (E_RNA) where: Base-Base interactions energy: -981.306 where: short stacking energy: -423.718 Base-Backbone interact. energy: 1.326 local terms energy: -390.464440 where: bonds (distance) C4'-P energy: -68.400 bonds (distance) P-C4' energy: -67.334 flat angles C4'-P-C4' energy: -80.076 flat angles P-C4'-P energy: -52.776 tors. eta vs tors. theta energy: -121.879 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1320.368582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.368582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.552863 (E_RNA) where: Base-Base interactions energy: -954.137 where: short stacking energy: -395.099 Base-Backbone interact. energy: -1.818 local terms energy: -365.598439 where: bonds (distance) C4'-P energy: -61.351 bonds (distance) P-C4' energy: -62.367 flat angles C4'-P-C4' energy: -86.343 flat angles P-C4'-P energy: -53.757 tors. eta vs tors. theta energy: -101.781 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1286.534913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.534913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.207986 (E_RNA) where: Base-Base interactions energy: -904.045 where: short stacking energy: -387.768 Base-Backbone interact. energy: -0.294 local terms energy: -382.868913 where: bonds (distance) C4'-P energy: -68.995 bonds (distance) P-C4' energy: -69.327 flat angles C4'-P-C4' energy: -84.004 flat angles P-C4'-P energy: -50.356 tors. eta vs tors. theta energy: -110.187 Dist. restrs. and SS energy: 0.673 (S_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: 101 Temperature: 1.150000 Total energy: -1243.250009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.250009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.290915 (E_RNA) where: Base-Base interactions energy: -877.146 where: short stacking energy: -374.373 Base-Backbone interact. energy: -0.974 local terms energy: -366.170923 where: bonds (distance) C4'-P energy: -60.343 bonds (distance) P-C4' energy: -70.747 flat angles C4'-P-C4' energy: -79.615 flat angles P-C4'-P energy: -48.246 tors. eta vs tors. theta energy: -107.220 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. 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: -1156.509144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.509144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.244895 (E_RNA) where: Base-Base interactions energy: -799.392 where: short stacking energy: -331.168 Base-Backbone interact. energy: -1.216 local terms energy: -356.636601 where: bonds (distance) C4'-P energy: -68.455 bonds (distance) P-C4' energy: -80.888 flat angles C4'-P-C4' energy: -69.416 flat angles P-C4'-P energy: -49.572 tors. eta vs tors. theta energy: -88.305 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1176.445327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.445327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.961270 (E_RNA) where: Base-Base interactions energy: -844.243 where: short stacking energy: -353.133 Base-Backbone interact. energy: -0.589 local terms energy: -335.129505 where: bonds (distance) C4'-P energy: -59.766 bonds (distance) P-C4' energy: -72.016 flat angles C4'-P-C4' energy: -70.626 flat angles P-C4'-P energy: -40.807 tors. eta vs tors. theta energy: -91.915 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1075.433506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.433506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.595128 (E_RNA) where: Base-Base interactions energy: -781.310 where: short stacking energy: -314.871 Base-Backbone interact. energy: -1.222 local terms energy: -294.063455 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -62.388 flat angles C4'-P-C4' energy: -69.633 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -75.645 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -894.355515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.355515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.064773 (E_RNA) where: Base-Base interactions energy: -637.263 where: short stacking energy: -256.950 Base-Backbone interact. energy: 0.579 local terms energy: -263.379996 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -59.096 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -70.103 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1467.483316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.483316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.221589 (E_RNA) where: Base-Base interactions energy: -1023.512 where: short stacking energy: -445.172 Base-Backbone interact. energy: 0.137 local terms energy: -444.846443 where: bonds (distance) C4'-P energy: -81.222 bonds (distance) P-C4' energy: -70.333 flat angles C4'-P-C4' energy: -90.038 flat angles P-C4'-P energy: -72.449 tors. eta vs tors. theta energy: -130.804 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1436.151524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.151524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.302517 (E_RNA) where: Base-Base interactions energy: -1022.247 where: short stacking energy: -438.279 Base-Backbone interact. energy: -4.011 local terms energy: -410.043867 where: bonds (distance) C4'-P energy: -61.129 bonds (distance) P-C4' energy: -78.317 flat angles C4'-P-C4' energy: -93.933 flat angles P-C4'-P energy: -50.504 tors. eta vs tors. theta energy: -126.161 Dist. restrs. and SS energy: 0.151 (S_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: 102 Temperature: 1.000000 Total energy: -1377.381467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.381467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.736748 (E_RNA) where: Base-Base interactions energy: -977.291 where: short stacking energy: -435.335 Base-Backbone interact. energy: 0.331 local terms energy: -400.777167 where: bonds (distance) C4'-P energy: -66.860 bonds (distance) P-C4' energy: -62.976 flat angles C4'-P-C4' energy: -86.512 flat angles P-C4'-P energy: -61.890 tors. eta vs tors. theta energy: -122.539 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1312.123802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.123802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.444881 (E_RNA) where: Base-Base interactions energy: -946.698 where: short stacking energy: -378.921 Base-Backbone interact. energy: -3.195 local terms energy: -362.551898 where: bonds (distance) C4'-P energy: -66.195 bonds (distance) P-C4' energy: -67.021 flat angles C4'-P-C4' energy: -77.278 flat angles P-C4'-P energy: -50.712 tors. eta vs tors. theta energy: -101.346 Dist. restrs. and SS energy: 0.321 (S_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: 102 Temperature: 1.100000 Total energy: -1277.667513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.667513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.632160 (E_RNA) where: Base-Base interactions energy: -885.313 where: short stacking energy: -375.575 Base-Backbone interact. energy: 0.350 local terms energy: -393.668600 where: bonds (distance) C4'-P energy: -67.505 bonds (distance) P-C4' energy: -76.618 flat angles C4'-P-C4' energy: -82.950 flat angles P-C4'-P energy: -55.247 tors. eta vs tors. theta energy: -111.348 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. 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: -1262.018872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.018872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.350728 (E_RNA) where: Base-Base interactions energy: -875.651 where: short stacking energy: -389.754 Base-Backbone interact. energy: -0.951 local terms energy: -385.748277 where: bonds (distance) C4'-P energy: -68.417 bonds (distance) P-C4' energy: -70.263 flat angles C4'-P-C4' energy: -81.576 flat angles P-C4'-P energy: -50.379 tors. eta vs tors. theta energy: -115.113 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1208.607392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.607392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.322664 (E_RNA) where: Base-Base interactions energy: -856.458 where: short stacking energy: -352.380 Base-Backbone interact. energy: 0.663 local terms energy: -355.527463 where: bonds (distance) C4'-P energy: -69.844 bonds (distance) P-C4' energy: -63.406 flat angles C4'-P-C4' energy: -74.979 flat angles P-C4'-P energy: -43.771 tors. eta vs tors. theta energy: -103.527 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1133.782279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.782279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.374696 (E_RNA) where: Base-Base interactions energy: -793.581 where: short stacking energy: -334.807 Base-Backbone interact. energy: -0.623 local terms energy: -341.171059 where: bonds (distance) C4'-P energy: -59.297 bonds (distance) P-C4' energy: -61.406 flat angles C4'-P-C4' energy: -76.458 flat angles P-C4'-P energy: -59.130 tors. eta vs tors. theta energy: -84.880 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1058.449193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.449193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.768670 (E_RNA) where: Base-Base interactions energy: -766.047 where: short stacking energy: -306.459 Base-Backbone interact. energy: 0.924 local terms energy: -296.645527 where: bonds (distance) C4'-P energy: -56.345 bonds (distance) P-C4' energy: -61.363 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -45.120 tors. eta vs tors. theta energy: -80.906 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -912.571389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.571389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.318428 (E_RNA) where: Base-Base interactions energy: -642.180 where: short stacking energy: -268.837 Base-Backbone interact. energy: -0.984 local terms energy: -275.153906 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -56.281 flat angles C4'-P-C4' energy: -63.130 flat angles P-C4'-P energy: -50.000 tors. eta vs tors. theta energy: -57.603 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1470.085217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.085217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.589864 (E_RNA) where: Base-Base interactions energy: -1032.005 where: short stacking energy: -446.125 Base-Backbone interact. energy: 0.094 local terms energy: -438.679197 where: bonds (distance) C4'-P energy: -76.947 bonds (distance) P-C4' energy: -77.811 flat angles C4'-P-C4' energy: -89.671 flat angles P-C4'-P energy: -63.103 tors. eta vs tors. theta energy: -131.148 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1414.284358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.284358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.274467 (E_RNA) where: Base-Base interactions energy: -1000.805 where: short stacking energy: -412.500 Base-Backbone interact. energy: -2.246 local terms energy: -412.224320 where: bonds (distance) C4'-P energy: -76.026 bonds (distance) P-C4' energy: -75.365 flat angles C4'-P-C4' energy: -85.647 flat angles P-C4'-P energy: -56.597 tors. eta vs tors. theta energy: -118.589 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1386.778906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.778906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.990062 (E_RNA) where: Base-Base interactions energy: -957.945 where: short stacking energy: -420.233 Base-Backbone interact. energy: 0.070 local terms energy: -429.115057 where: bonds (distance) C4'-P energy: -78.129 bonds (distance) P-C4' energy: -81.032 flat angles C4'-P-C4' energy: -82.729 flat angles P-C4'-P energy: -63.051 tors. eta vs tors. theta energy: -124.174 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1328.672368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.672368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.183657 (E_RNA) where: Base-Base interactions energy: -956.663 where: short stacking energy: -397.715 Base-Backbone interact. energy: 0.176 local terms energy: -372.695976 where: bonds (distance) C4'-P energy: -58.754 bonds (distance) P-C4' energy: -71.146 flat angles C4'-P-C4' energy: -84.783 flat angles P-C4'-P energy: -43.292 tors. eta vs tors. theta energy: -114.721 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1303.572411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.572411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.106520 (E_RNA) where: Base-Base interactions energy: -913.779 where: short stacking energy: -398.257 Base-Backbone interact. energy: -0.859 local terms energy: -389.468620 where: bonds (distance) C4'-P energy: -66.025 bonds (distance) P-C4' energy: -70.541 flat angles C4'-P-C4' energy: -71.483 flat angles P-C4'-P energy: -60.726 tors. eta vs tors. theta energy: -120.694 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1235.090082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.090082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.003365 (E_RNA) where: Base-Base interactions energy: -871.294 where: short stacking energy: -359.538 Base-Backbone interact. energy: -0.087 local terms energy: -367.623201 where: bonds (distance) C4'-P energy: -60.197 bonds (distance) P-C4' energy: -71.980 flat angles C4'-P-C4' energy: -71.687 flat angles P-C4'-P energy: -58.250 tors. eta vs tors. theta energy: -105.509 Dist. restrs. and SS energy: 3.913 (S_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: 103 Temperature: 1.200000 Total energy: -1202.519199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.519199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.326073 (E_RNA) where: Base-Base interactions energy: -857.099 where: short stacking energy: -353.191 Base-Backbone interact. energy: -2.394 local terms energy: -343.832868 where: bonds (distance) C4'-P energy: -53.730 bonds (distance) P-C4' energy: -58.428 flat angles C4'-P-C4' energy: -81.539 flat angles P-C4'-P energy: -45.923 tors. eta vs tors. theta energy: -104.213 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1101.467900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.467900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.241169 (E_RNA) where: Base-Base interactions energy: -784.332 where: short stacking energy: -338.447 Base-Backbone interact. energy: 0.339 local terms energy: -318.248540 where: bonds (distance) C4'-P energy: -58.584 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -75.199 flat angles P-C4'-P energy: -49.591 tors. eta vs tors. theta energy: -80.458 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1078.666246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.666246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.179729 (E_RNA) where: Base-Base interactions energy: -798.158 where: short stacking energy: -326.413 Base-Backbone interact. energy: -0.766 local terms energy: -282.255821 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -52.158 flat angles C4'-P-C4' energy: -63.640 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -78.089 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -994.125507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.125507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.561698 (E_RNA) where: Base-Base interactions energy: -706.694 where: short stacking energy: -300.506 Base-Backbone interact. energy: -1.833 local terms energy: -296.034415 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -74.202 flat angles P-C4'-P energy: -44.660 tors. eta vs tors. theta energy: -74.942 Dist. restrs. and SS energy: 10.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1467.976825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.976825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.323517 (E_RNA) where: Base-Base interactions energy: -1025.723 where: short stacking energy: -438.793 Base-Backbone interact. energy: -1.343 local terms energy: -441.258321 where: bonds (distance) C4'-P energy: -68.327 bonds (distance) P-C4' energy: -83.685 flat angles C4'-P-C4' energy: -95.503 flat angles P-C4'-P energy: -65.107 tors. eta vs tors. theta energy: -128.637 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. 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: -1416.323566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.323566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.399820 (E_RNA) where: Base-Base interactions energy: -1009.549 where: short stacking energy: -426.926 Base-Backbone interact. energy: -1.361 local terms energy: -406.489590 where: bonds (distance) C4'-P energy: -76.141 bonds (distance) P-C4' energy: -67.712 flat angles C4'-P-C4' energy: -90.230 flat angles P-C4'-P energy: -57.310 tors. eta vs tors. theta energy: -115.096 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1385.920965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.920965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.943249 (E_RNA) where: Base-Base interactions energy: -961.851 where: short stacking energy: -426.230 Base-Backbone interact. energy: -0.173 local terms energy: -424.919080 where: bonds (distance) C4'-P energy: -77.044 bonds (distance) P-C4' energy: -66.568 flat angles C4'-P-C4' energy: -92.302 flat angles P-C4'-P energy: -63.898 tors. eta vs tors. theta energy: -125.107 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1312.063677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.063677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.090326 (E_RNA) where: Base-Base interactions energy: -921.830 where: short stacking energy: -394.981 Base-Backbone interact. energy: 0.231 local terms energy: -391.491528 where: bonds (distance) C4'-P energy: -58.719 bonds (distance) P-C4' energy: -77.584 flat angles C4'-P-C4' energy: -81.679 flat angles P-C4'-P energy: -53.677 tors. eta vs tors. theta energy: -119.833 Dist. restrs. and SS energy: 1.027 (S_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: 104 Temperature: 1.100000 Total energy: -1281.579182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.579182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.727408 (E_RNA) where: Base-Base interactions energy: -913.947 where: short stacking energy: -405.547 Base-Backbone interact. energy: -0.400 local terms energy: -369.380484 where: bonds (distance) C4'-P energy: -55.268 bonds (distance) P-C4' energy: -68.673 flat angles C4'-P-C4' energy: -75.881 flat angles P-C4'-P energy: -50.203 tors. eta vs tors. theta energy: -119.356 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1263.555661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.555661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.387306 (E_RNA) where: Base-Base interactions energy: -895.033 where: short stacking energy: -391.428 Base-Backbone interact. energy: 1.065 local terms energy: -375.419270 where: bonds (distance) C4'-P energy: -62.731 bonds (distance) P-C4' energy: -71.116 flat angles C4'-P-C4' energy: -82.111 flat angles P-C4'-P energy: -46.054 tors. eta vs tors. theta energy: -113.408 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1228.392433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.392433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.241120 (E_RNA) where: Base-Base interactions energy: -862.734 where: short stacking energy: -373.871 Base-Backbone interact. energy: 0.941 local terms energy: -367.448505 where: bonds (distance) C4'-P energy: -54.120 bonds (distance) P-C4' energy: -61.272 flat angles C4'-P-C4' energy: -85.787 flat angles P-C4'-P energy: -61.736 tors. eta vs tors. theta energy: -104.533 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1130.849793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.849793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.114483 (E_RNA) where: Base-Base interactions energy: -809.135 where: short stacking energy: -339.644 Base-Backbone interact. energy: -2.520 local terms energy: -320.459509 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -67.720 flat angles C4'-P-C4' energy: -69.766 flat angles P-C4'-P energy: -45.198 tors. eta vs tors. theta energy: -97.872 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1102.306035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.306035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.804984 (E_RNA) where: Base-Base interactions energy: -796.472 where: short stacking energy: -317.529 Base-Backbone interact. energy: -0.066 local terms energy: -314.266900 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -61.080 flat angles C4'-P-C4' energy: -77.081 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -79.966 Dist. restrs. and SS energy: 8.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -990.173348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.173348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.099953 (E_RNA) where: Base-Base interactions energy: -697.410 where: short stacking energy: -290.165 Base-Backbone interact. energy: -0.000 local terms energy: -298.689913 where: bonds (distance) C4'-P energy: -55.726 bonds (distance) P-C4' energy: -64.996 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -49.617 tors. eta vs tors. theta energy: -72.995 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1458.608729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.608729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.222747 (E_RNA) where: Base-Base interactions energy: -1024.573 where: short stacking energy: -457.950 Base-Backbone interact. energy: -2.551 local terms energy: -432.099253 where: bonds (distance) C4'-P energy: -85.091 bonds (distance) P-C4' energy: -77.969 flat angles C4'-P-C4' energy: -76.505 flat angles P-C4'-P energy: -64.728 tors. eta vs tors. theta energy: -127.806 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. 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: -1411.945249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.945249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.067016 (E_RNA) where: Base-Base interactions energy: -991.397 where: short stacking energy: -420.754 Base-Backbone interact. energy: -1.908 local terms energy: -418.761587 where: bonds (distance) C4'-P energy: -74.367 bonds (distance) P-C4' energy: -75.641 flat angles C4'-P-C4' energy: -91.151 flat angles P-C4'-P energy: -60.710 tors. eta vs tors. theta energy: -116.892 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1387.051239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.051239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.571601 (E_RNA) where: Base-Base interactions energy: -979.726 where: short stacking energy: -423.027 Base-Backbone interact. energy: 0.140 local terms energy: -407.985572 where: bonds (distance) C4'-P energy: -60.591 bonds (distance) P-C4' energy: -75.235 flat angles C4'-P-C4' energy: -82.678 flat angles P-C4'-P energy: -64.684 tors. eta vs tors. theta energy: -124.797 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1315.303603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.303603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.387414 (E_RNA) where: Base-Base interactions energy: -922.834 where: short stacking energy: -402.997 Base-Backbone interact. energy: -2.281 local terms energy: -391.272733 where: bonds (distance) C4'-P energy: -64.895 bonds (distance) P-C4' energy: -70.015 flat angles C4'-P-C4' energy: -84.231 flat angles P-C4'-P energy: -58.970 tors. eta vs tors. theta energy: -113.161 Dist. restrs. and SS energy: 1.084 (S_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: 105 Temperature: 1.100000 Total energy: -1252.448570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.448570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.948315 (E_RNA) where: Base-Base interactions energy: -896.998 where: short stacking energy: -372.990 Base-Backbone interact. energy: 0.718 local terms energy: -357.668285 where: bonds (distance) C4'-P energy: -63.979 bonds (distance) P-C4' energy: -56.540 flat angles C4'-P-C4' energy: -77.792 flat angles P-C4'-P energy: -57.230 tors. eta vs tors. theta energy: -102.128 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1243.104163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.104163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.302195 (E_RNA) where: Base-Base interactions energy: -859.706 where: short stacking energy: -363.018 Base-Backbone interact. energy: -2.603 local terms energy: -383.993081 where: bonds (distance) C4'-P energy: -73.184 bonds (distance) P-C4' energy: -63.355 flat angles C4'-P-C4' energy: -78.700 flat angles P-C4'-P energy: -61.373 tors. eta vs tors. theta energy: -107.381 Dist. restrs. and SS energy: 3.198 (S_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: -1207.073387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.073387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.826499 (E_RNA) where: Base-Base interactions energy: -863.304 where: short stacking energy: -372.036 Base-Backbone interact. energy: -2.292 local terms energy: -342.230246 where: bonds (distance) C4'-P energy: -63.791 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -76.444 flat angles P-C4'-P energy: -45.629 tors. eta vs tors. theta energy: -112.608 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1158.711555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.711555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.961466 (E_RNA) where: Base-Base interactions energy: -827.463 where: short stacking energy: -349.730 Base-Backbone interact. energy: 3.421 local terms energy: -334.920200 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -71.205 flat angles C4'-P-C4' energy: -79.883 flat angles P-C4'-P energy: -50.652 tors. eta vs tors. theta energy: -88.993 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1101.204080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.204080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.608250 (E_RNA) where: Base-Base interactions energy: -800.820 where: short stacking energy: -328.577 Base-Backbone interact. energy: -1.228 local terms energy: -306.559856 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -75.119 flat angles P-C4'-P energy: -45.481 tors. eta vs tors. theta energy: -88.022 Dist. restrs. and SS energy: 7.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -989.375551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.375551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.420982 (E_RNA) where: Base-Base interactions energy: -695.556 where: short stacking energy: -284.469 Base-Backbone interact. energy: -1.246 local terms energy: -300.619713 where: bonds (distance) C4'-P energy: -70.415 bonds (distance) P-C4' energy: -57.234 flat angles C4'-P-C4' energy: -65.468 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -74.748 Dist. restrs. and SS energy: 8.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1447.754802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.754802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.994521 (E_RNA) where: Base-Base interactions energy: -1028.553 where: short stacking energy: -425.506 Base-Backbone interact. energy: -1.146 local terms energy: -418.296311 where: bonds (distance) C4'-P energy: -73.327 bonds (distance) P-C4' energy: -79.610 flat angles C4'-P-C4' energy: -91.353 flat angles P-C4'-P energy: -57.286 tors. eta vs tors. theta energy: -116.720 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1418.442973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.442973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.953925 (E_RNA) where: Base-Base interactions energy: -1001.367 where: short stacking energy: -426.279 Base-Backbone interact. energy: -1.908 local terms energy: -415.678826 where: bonds (distance) C4'-P energy: -68.953 bonds (distance) P-C4' energy: -79.164 flat angles C4'-P-C4' energy: -85.615 flat angles P-C4'-P energy: -63.687 tors. eta vs tors. theta energy: -118.260 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1355.717080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.717080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.101979 (E_RNA) where: Base-Base interactions energy: -936.555 where: short stacking energy: -395.272 Base-Backbone interact. energy: 1.737 local terms energy: -422.284042 where: bonds (distance) C4'-P energy: -80.232 bonds (distance) P-C4' energy: -71.664 flat angles C4'-P-C4' energy: -82.764 flat angles P-C4'-P energy: -63.500 tors. eta vs tors. theta energy: -124.124 Dist. restrs. and SS energy: 1.385 (S_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: 106 Temperature: 1.050000 Total energy: -1356.281345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.281345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.447688 (E_RNA) where: Base-Base interactions energy: -939.111 where: short stacking energy: -402.500 Base-Backbone interact. energy: 0.200 local terms energy: -417.536322 where: bonds (distance) C4'-P energy: -72.714 bonds (distance) P-C4' energy: -68.367 flat angles C4'-P-C4' energy: -86.556 flat angles P-C4'-P energy: -68.254 tors. eta vs tors. theta energy: -121.646 Dist. restrs. and SS energy: 0.166 (S_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: 106 Temperature: 1.100000 Total energy: -1257.015861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.015861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.046459 (E_RNA) where: Base-Base interactions energy: -885.665 where: short stacking energy: -366.674 Base-Backbone interact. energy: 3.677 local terms energy: -376.058091 where: bonds (distance) C4'-P energy: -70.628 bonds (distance) P-C4' energy: -74.076 flat angles C4'-P-C4' energy: -72.231 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -112.603 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1224.841062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.841062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.882563 (E_RNA) where: Base-Base interactions energy: -869.288 where: short stacking energy: -357.980 Base-Backbone interact. energy: 0.812 local terms energy: -361.406552 where: bonds (distance) C4'-P energy: -68.220 bonds (distance) P-C4' energy: -68.186 flat angles C4'-P-C4' energy: -79.651 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -104.652 Dist. restrs. and SS energy: 5.042 (S_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: -1242.805172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.805172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.982039 (E_RNA) where: Base-Base interactions energy: -887.916 where: short stacking energy: -369.148 Base-Backbone interact. energy: -3.746 local terms energy: -351.320289 where: bonds (distance) C4'-P energy: -60.213 bonds (distance) P-C4' energy: -70.841 flat angles C4'-P-C4' energy: -66.711 flat angles P-C4'-P energy: -54.168 tors. eta vs tors. theta energy: -99.387 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1108.433985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.433985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.237807 (E_RNA) where: Base-Base interactions energy: -794.500 where: short stacking energy: -314.778 Base-Backbone interact. energy: 4.999 local terms energy: -319.736964 where: bonds (distance) C4'-P energy: -58.580 bonds (distance) P-C4' energy: -58.449 flat angles C4'-P-C4' energy: -73.015 flat angles P-C4'-P energy: -44.984 tors. eta vs tors. theta energy: -84.708 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1086.472522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.472522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.126181 (E_RNA) where: Base-Base interactions energy: -787.701 where: short stacking energy: -336.180 Base-Backbone interact. energy: -1.309 local terms energy: -302.116397 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -72.938 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -90.073 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -942.397457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.397457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.217411 (E_RNA) where: Base-Base interactions energy: -677.908 where: short stacking energy: -278.515 Base-Backbone interact. energy: 7.970 local terms energy: -279.279484 where: bonds (distance) C4'-P energy: -64.445 bonds (distance) P-C4' energy: -60.075 flat angles C4'-P-C4' energy: -59.498 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -57.207 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1447.179958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.179958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.980551 (E_RNA) where: Base-Base interactions energy: -1020.908 where: short stacking energy: -432.744 Base-Backbone interact. energy: -1.350 local terms energy: -425.723175 where: bonds (distance) C4'-P energy: -70.430 bonds (distance) P-C4' energy: -76.872 flat angles C4'-P-C4' energy: -88.786 flat angles P-C4'-P energy: -63.207 tors. eta vs tors. theta energy: -126.429 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1423.659737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.659737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.188637 (E_RNA) where: Base-Base interactions energy: -999.251 where: short stacking energy: -451.810 Base-Backbone interact. energy: 2.614 local terms energy: -427.551731 where: bonds (distance) C4'-P energy: -75.856 bonds (distance) P-C4' energy: -78.897 flat angles C4'-P-C4' energy: -90.252 flat angles P-C4'-P energy: -53.469 tors. eta vs tors. theta energy: -129.077 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1340.022821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.022821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.940660 (E_RNA) where: Base-Base interactions energy: -947.409 where: short stacking energy: -378.182 Base-Backbone interact. energy: -0.279 local terms energy: -394.253230 where: bonds (distance) C4'-P energy: -70.599 bonds (distance) P-C4' energy: -74.767 flat angles C4'-P-C4' energy: -87.156 flat angles P-C4'-P energy: -52.642 tors. eta vs tors. theta energy: -109.090 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1355.906279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.906279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.229767 (E_RNA) where: Base-Base interactions energy: -952.093 where: short stacking energy: -404.527 Base-Backbone interact. energy: -1.585 local terms energy: -402.551594 where: bonds (distance) C4'-P energy: -70.446 bonds (distance) P-C4' energy: -69.138 flat angles C4'-P-C4' energy: -84.171 flat angles P-C4'-P energy: -63.600 tors. eta vs tors. theta energy: -115.196 Dist. restrs. and SS energy: 0.323 (S_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: 107 Temperature: 1.100000 Total energy: -1240.419175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.419175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.726429 (E_RNA) where: Base-Base interactions energy: -854.415 where: short stacking energy: -373.819 Base-Backbone interact. energy: -1.582 local terms energy: -385.729129 where: bonds (distance) C4'-P energy: -78.474 bonds (distance) P-C4' energy: -71.759 flat angles C4'-P-C4' energy: -81.043 flat angles P-C4'-P energy: -51.068 tors. eta vs tors. theta energy: -103.386 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. 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: -1291.439201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.439201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.571567 (E_RNA) where: Base-Base interactions energy: -906.109 where: short stacking energy: -397.643 Base-Backbone interact. energy: -0.490 local terms energy: -385.973467 where: bonds (distance) C4'-P energy: -70.474 bonds (distance) P-C4' energy: -74.442 flat angles C4'-P-C4' energy: -76.023 flat angles P-C4'-P energy: -52.942 tors. eta vs tors. theta energy: -112.093 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1179.980779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.980779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.378146 (E_RNA) where: Base-Base interactions energy: -840.684 where: short stacking energy: -347.335 Base-Backbone interact. energy: 6.065 local terms energy: -349.759275 where: bonds (distance) C4'-P energy: -59.020 bonds (distance) P-C4' energy: -70.170 flat angles C4'-P-C4' energy: -68.724 flat angles P-C4'-P energy: -48.330 tors. eta vs tors. theta energy: -103.515 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1147.314713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.314713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.904545 (E_RNA) where: Base-Base interactions energy: -816.767 where: short stacking energy: -330.303 Base-Backbone interact. energy: 3.618 local terms energy: -338.755125 where: bonds (distance) C4'-P energy: -65.409 bonds (distance) P-C4' energy: -69.546 flat angles C4'-P-C4' energy: -67.560 flat angles P-C4'-P energy: -43.484 tors. eta vs tors. theta energy: -92.755 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1082.252752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.252752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.732272 (E_RNA) where: Base-Base interactions energy: -777.598 where: short stacking energy: -309.364 Base-Backbone interact. energy: 1.138 local terms energy: -309.272293 where: bonds (distance) C4'-P energy: -58.718 bonds (distance) P-C4' energy: -64.347 flat angles C4'-P-C4' energy: -64.150 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -84.479 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -936.790080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.790080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.996517 (E_RNA) where: Base-Base interactions energy: -647.198 where: short stacking energy: -260.261 Base-Backbone interact. energy: 1.192 local terms energy: -303.990734 where: bonds (distance) C4'-P energy: -56.971 bonds (distance) P-C4' energy: -60.092 flat angles C4'-P-C4' energy: -72.101 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -75.563 Dist. restrs. and SS energy: 13.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1424.581239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.581239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.061439 (E_RNA) where: Base-Base interactions energy: -1000.885 where: short stacking energy: -412.118 Base-Backbone interact. energy: -0.024 local terms energy: -424.152736 where: bonds (distance) C4'-P energy: -67.821 bonds (distance) P-C4' energy: -88.755 flat angles C4'-P-C4' energy: -94.089 flat angles P-C4'-P energy: -55.282 tors. eta vs tors. theta energy: -118.206 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1430.046410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.046410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.594605 (E_RNA) where: Base-Base interactions energy: -1008.731 where: short stacking energy: -446.509 Base-Backbone interact. energy: -0.857 local terms energy: -421.006371 where: bonds (distance) C4'-P energy: -71.134 bonds (distance) P-C4' energy: -74.191 flat angles C4'-P-C4' energy: -88.397 flat angles P-C4'-P energy: -60.488 tors. eta vs tors. theta energy: -126.796 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1347.764356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.764356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.210706 (E_RNA) where: Base-Base interactions energy: -949.464 where: short stacking energy: -371.865 Base-Backbone interact. energy: 0.678 local terms energy: -399.424108 where: bonds (distance) C4'-P energy: -79.904 bonds (distance) P-C4' energy: -71.979 flat angles C4'-P-C4' energy: -80.349 flat angles P-C4'-P energy: -57.674 tors. eta vs tors. theta energy: -109.517 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1337.321163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.321163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.638555 (E_RNA) where: Base-Base interactions energy: -941.397 where: short stacking energy: -405.700 Base-Backbone interact. energy: -0.377 local terms energy: -395.864555 where: bonds (distance) C4'-P energy: -62.947 bonds (distance) P-C4' energy: -78.589 flat angles C4'-P-C4' energy: -81.589 flat angles P-C4'-P energy: -58.891 tors. eta vs tors. theta energy: -113.849 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1307.742598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.742598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.293844 (E_RNA) where: Base-Base interactions energy: -931.912 where: short stacking energy: -406.157 Base-Backbone interact. energy: -1.512 local terms energy: -374.869947 where: bonds (distance) C4'-P energy: -63.128 bonds (distance) P-C4' energy: -61.279 flat angles C4'-P-C4' energy: -77.376 flat angles P-C4'-P energy: -51.307 tors. eta vs tors. theta energy: -121.779 Dist. restrs. and SS energy: 0.551 (S_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: 108 Temperature: 1.150000 Total energy: -1238.024120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.024120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.460197 (E_RNA) where: Base-Base interactions energy: -855.887 where: short stacking energy: -364.482 Base-Backbone interact. energy: -2.222 local terms energy: -380.351005 where: bonds (distance) C4'-P energy: -67.922 bonds (distance) P-C4' energy: -76.044 flat angles C4'-P-C4' energy: -81.794 flat angles P-C4'-P energy: -51.243 tors. eta vs tors. theta energy: -103.348 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1188.120458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.120458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.217436 (E_RNA) where: Base-Base interactions energy: -830.734 where: short stacking energy: -343.480 Base-Backbone interact. energy: -1.324 local terms energy: -359.159024 where: bonds (distance) C4'-P energy: -65.770 bonds (distance) P-C4' energy: -70.619 flat angles C4'-P-C4' energy: -71.342 flat angles P-C4'-P energy: -49.961 tors. eta vs tors. theta energy: -101.467 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1149.325969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.325969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.083021 (E_RNA) where: Base-Base interactions energy: -816.337 where: short stacking energy: -343.617 Base-Backbone interact. energy: -2.946 local terms energy: -330.799557 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -57.495 flat angles C4'-P-C4' energy: -82.967 flat angles P-C4'-P energy: -42.771 tors. eta vs tors. theta energy: -95.857 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1122.397089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.397089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.815160 (E_RNA) where: Base-Base interactions energy: -810.497 where: short stacking energy: -323.468 Base-Backbone interact. energy: 2.113 local terms energy: -316.431039 where: bonds (distance) C4'-P energy: -54.419 bonds (distance) P-C4' energy: -60.848 flat angles C4'-P-C4' energy: -72.763 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -88.417 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -948.671597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.671597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.126290 (E_RNA) where: Base-Base interactions energy: -651.369 where: short stacking energy: -279.568 Base-Backbone interact. energy: -0.508 local terms energy: -304.248679 where: bonds (distance) C4'-P energy: -67.576 bonds (distance) P-C4' energy: -55.746 flat angles C4'-P-C4' energy: -63.383 flat angles P-C4'-P energy: -53.051 tors. eta vs tors. theta energy: -64.492 Dist. restrs. and SS energy: 7.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1444.281065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.281065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.789395 (E_RNA) where: Base-Base interactions energy: -1030.726 where: short stacking energy: -436.559 Base-Backbone interact. energy: -1.465 local terms energy: -412.598426 where: bonds (distance) C4'-P energy: -62.141 bonds (distance) P-C4' energy: -82.779 flat angles C4'-P-C4' energy: -81.744 flat angles P-C4'-P energy: -62.390 tors. eta vs tors. theta energy: -123.544 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1434.813399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.813399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.991807 (E_RNA) where: Base-Base interactions energy: -1009.124 where: short stacking energy: -439.957 Base-Backbone interact. energy: -0.644 local terms energy: -425.224229 where: bonds (distance) C4'-P energy: -70.513 bonds (distance) P-C4' energy: -77.604 flat angles C4'-P-C4' energy: -88.141 flat angles P-C4'-P energy: -62.439 tors. eta vs tors. theta energy: -126.528 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1347.193518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.193518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.396939 (E_RNA) where: Base-Base interactions energy: -947.610 where: short stacking energy: -416.586 Base-Backbone interact. energy: -2.061 local terms energy: -398.725147 where: bonds (distance) C4'-P energy: -76.293 bonds (distance) P-C4' energy: -68.038 flat angles C4'-P-C4' energy: -83.109 flat angles P-C4'-P energy: -52.504 tors. eta vs tors. theta energy: -118.781 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1314.374823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.374823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.959985 (E_RNA) where: Base-Base interactions energy: -921.450 where: short stacking energy: -397.501 Base-Backbone interact. energy: 0.390 local terms energy: -393.899114 where: bonds (distance) C4'-P energy: -67.702 bonds (distance) P-C4' energy: -74.878 flat angles C4'-P-C4' energy: -80.334 flat angles P-C4'-P energy: -62.020 tors. eta vs tors. theta energy: -108.965 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1330.717178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.717178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.233484 (E_RNA) where: Base-Base interactions energy: -934.452 where: short stacking energy: -421.384 Base-Backbone interact. energy: 0.889 local terms energy: -397.670546 where: bonds (distance) C4'-P energy: -75.397 bonds (distance) P-C4' energy: -72.517 flat angles C4'-P-C4' energy: -76.369 flat angles P-C4'-P energy: -46.875 tors. eta vs tors. theta energy: -126.512 Dist. restrs. and SS energy: 0.516 (S_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: 109 Temperature: 1.150000 Total energy: -1251.528461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.528461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.488920 (E_RNA) where: Base-Base interactions energy: -873.127 where: short stacking energy: -367.919 Base-Backbone interact. energy: -0.402 local terms energy: -378.960199 where: bonds (distance) C4'-P energy: -70.312 bonds (distance) P-C4' energy: -61.570 flat angles C4'-P-C4' energy: -87.598 flat angles P-C4'-P energy: -54.465 tors. eta vs tors. theta energy: -105.015 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1204.896977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.896977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.725652 (E_RNA) where: Base-Base interactions energy: -859.320 where: short stacking energy: -363.796 Base-Backbone interact. energy: -1.745 local terms energy: -345.660268 where: bonds (distance) C4'-P energy: -65.269 bonds (distance) P-C4' energy: -59.653 flat angles C4'-P-C4' energy: -71.305 flat angles P-C4'-P energy: -44.301 tors. eta vs tors. theta energy: -105.132 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1117.058069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.058069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.619391 (E_RNA) where: Base-Base interactions energy: -784.270 where: short stacking energy: -336.250 Base-Backbone interact. energy: 0.330 local terms energy: -334.678812 where: bonds (distance) C4'-P energy: -57.921 bonds (distance) P-C4' energy: -56.844 flat angles C4'-P-C4' energy: -69.218 flat angles P-C4'-P energy: -49.998 tors. eta vs tors. theta energy: -100.698 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1134.054479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.054479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.471140 (E_RNA) where: Base-Base interactions energy: -821.308 where: short stacking energy: -347.220 Base-Backbone interact. energy: -1.248 local terms energy: -312.914398 where: bonds (distance) C4'-P energy: -60.304 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -70.250 flat angles P-C4'-P energy: -42.249 tors. eta vs tors. theta energy: -87.742 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -967.458482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.458482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.772020 (E_RNA) where: Base-Base interactions energy: -686.938 where: short stacking energy: -277.441 Base-Backbone interact. energy: -0.524 local terms energy: -287.310600 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -59.314 flat angles C4'-P-C4' energy: -69.109 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -81.702 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1443.501868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.501868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.812129 (E_RNA) where: Base-Base interactions energy: -1017.863 where: short stacking energy: -437.701 Base-Backbone interact. energy: 0.996 local terms energy: -426.945398 where: bonds (distance) C4'-P energy: -76.439 bonds (distance) P-C4' energy: -80.786 flat angles C4'-P-C4' energy: -85.514 flat angles P-C4'-P energy: -55.172 tors. eta vs tors. theta energy: -129.034 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1402.663399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.663399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.196897 (E_RNA) where: Base-Base interactions energy: -983.569 where: short stacking energy: -401.088 Base-Backbone interact. energy: -1.659 local terms energy: -417.968945 where: bonds (distance) C4'-P energy: -76.423 bonds (distance) P-C4' energy: -79.876 flat angles C4'-P-C4' energy: -89.058 flat angles P-C4'-P energy: -54.570 tors. eta vs tors. theta energy: -118.043 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1381.998639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.998639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.123222 (E_RNA) where: Base-Base interactions energy: -963.846 where: short stacking energy: -409.439 Base-Backbone interact. energy: -1.717 local terms energy: -422.560323 where: bonds (distance) C4'-P energy: -73.079 bonds (distance) P-C4' energy: -79.232 flat angles C4'-P-C4' energy: -86.598 flat angles P-C4'-P energy: -63.063 tors. eta vs tors. theta energy: -120.588 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1309.171924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.171924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.873701 (E_RNA) where: Base-Base interactions energy: -922.188 where: short stacking energy: -405.506 Base-Backbone interact. energy: -2.097 local terms energy: -386.587775 where: bonds (distance) C4'-P energy: -63.064 bonds (distance) P-C4' energy: -70.595 flat angles C4'-P-C4' energy: -83.534 flat angles P-C4'-P energy: -56.315 tors. eta vs tors. theta energy: -113.080 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1325.102006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.102006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.083850 (E_RNA) where: Base-Base interactions energy: -947.633 where: short stacking energy: -398.249 Base-Backbone interact. energy: -0.794 local terms energy: -377.656145 where: bonds (distance) C4'-P energy: -66.262 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -88.494 flat angles P-C4'-P energy: -52.238 tors. eta vs tors. theta energy: -112.640 Dist. restrs. and SS energy: 0.982 (S_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: 110 Temperature: 1.150000 Total energy: -1249.767228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.767228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.520794 (E_RNA) where: Base-Base interactions energy: -882.399 where: short stacking energy: -364.244 Base-Backbone interact. energy: -2.839 local terms energy: -365.283079 where: bonds (distance) C4'-P energy: -63.571 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -80.794 flat angles P-C4'-P energy: -55.122 tors. eta vs tors. theta energy: -110.417 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1212.291812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.291812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.579740 (E_RNA) where: Base-Base interactions energy: -868.677 where: short stacking energy: -366.410 Base-Backbone interact. energy: -3.236 local terms energy: -348.666661 where: bonds (distance) C4'-P energy: -65.646 bonds (distance) P-C4' energy: -76.312 flat angles C4'-P-C4' energy: -69.637 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -100.101 Dist. restrs. and SS energy: 8.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1136.673756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.673756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.192168 (E_RNA) where: Base-Base interactions energy: -795.074 where: short stacking energy: -336.307 Base-Backbone interact. energy: -0.963 local terms energy: -342.155022 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -61.459 flat angles C4'-P-C4' energy: -81.504 flat angles P-C4'-P energy: -54.194 tors. eta vs tors. theta energy: -96.878 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1083.975022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.975022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.424130 (E_RNA) where: Base-Base interactions energy: -763.799 where: short stacking energy: -310.759 Base-Backbone interact. energy: -1.891 local terms energy: -320.734041 where: bonds (distance) C4'-P energy: -56.572 bonds (distance) P-C4' energy: -73.288 flat angles C4'-P-C4' energy: -66.656 flat angles P-C4'-P energy: -49.083 tors. eta vs tors. theta energy: -75.135 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1046.002427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.002427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.443351 (E_RNA) where: Base-Base interactions energy: -752.283 where: short stacking energy: -317.268 Base-Backbone interact. energy: -0.031 local terms energy: -309.129017 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -69.063 flat angles C4'-P-C4' energy: -68.670 flat angles P-C4'-P energy: -42.319 tors. eta vs tors. theta energy: -82.604 Dist. restrs. and SS energy: 15.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1445.425114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.425114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.903111 (E_RNA) where: Base-Base interactions energy: -1018.217 where: short stacking energy: -437.757 Base-Backbone interact. energy: -1.117 local terms energy: -426.569255 where: bonds (distance) C4'-P energy: -66.671 bonds (distance) P-C4' energy: -67.804 flat angles C4'-P-C4' energy: -96.052 flat angles P-C4'-P energy: -65.998 tors. eta vs tors. theta energy: -130.045 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1391.578289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.578289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.952836 (E_RNA) where: Base-Base interactions energy: -963.805 where: short stacking energy: -405.971 Base-Backbone interact. energy: -3.418 local terms energy: -424.730619 where: bonds (distance) C4'-P energy: -76.761 bonds (distance) P-C4' energy: -78.767 flat angles C4'-P-C4' energy: -91.858 flat angles P-C4'-P energy: -62.730 tors. eta vs tors. theta energy: -114.615 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1391.847499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.847499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.366559 (E_RNA) where: Base-Base interactions energy: -983.678 where: short stacking energy: -431.674 Base-Backbone interact. energy: -1.172 local terms energy: -409.516296 where: bonds (distance) C4'-P energy: -64.440 bonds (distance) P-C4' energy: -77.070 flat angles C4'-P-C4' energy: -89.963 flat angles P-C4'-P energy: -58.244 tors. eta vs tors. theta energy: -119.799 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1386.766043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.766043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.521691 (E_RNA) where: Base-Base interactions energy: -964.708 where: short stacking energy: -431.198 Base-Backbone interact. energy: -0.841 local terms energy: -421.972518 where: bonds (distance) C4'-P energy: -71.571 bonds (distance) P-C4' energy: -73.486 flat angles C4'-P-C4' energy: -84.196 flat angles P-C4'-P energy: -62.709 tors. eta vs tors. theta energy: -130.011 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1311.501819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.501819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.065069 (E_RNA) where: Base-Base interactions energy: -924.721 where: short stacking energy: -406.714 Base-Backbone interact. energy: -2.225 local terms energy: -385.119292 where: bonds (distance) C4'-P energy: -65.141 bonds (distance) P-C4' energy: -71.772 flat angles C4'-P-C4' energy: -78.482 flat angles P-C4'-P energy: -48.540 tors. eta vs tors. theta energy: -121.184 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1245.512927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.512927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.983786 (E_RNA) where: Base-Base interactions energy: -874.807 where: short stacking energy: -358.772 Base-Backbone interact. energy: -1.277 local terms energy: -373.900098 where: bonds (distance) C4'-P energy: -66.755 bonds (distance) P-C4' energy: -74.871 flat angles C4'-P-C4' energy: -81.741 flat angles P-C4'-P energy: -55.017 tors. eta vs tors. theta energy: -95.516 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1232.614936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.614936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.283068 (E_RNA) where: Base-Base interactions energy: -864.476 where: short stacking energy: -365.521 Base-Backbone interact. energy: -0.710 local terms energy: -368.096775 where: bonds (distance) C4'-P energy: -74.682 bonds (distance) P-C4' energy: -60.960 flat angles C4'-P-C4' energy: -77.752 flat angles P-C4'-P energy: -50.445 tors. eta vs tors. theta energy: -104.258 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1128.649684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.649684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.182774 (E_RNA) where: Base-Base interactions energy: -811.322 where: short stacking energy: -342.331 Base-Backbone interact. energy: 3.897 local terms energy: -327.757584 where: bonds (distance) C4'-P energy: -65.732 bonds (distance) P-C4' energy: -63.874 flat angles C4'-P-C4' energy: -67.739 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -99.782 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1072.021431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.021431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.980886 (E_RNA) where: Base-Base interactions energy: -756.412 where: short stacking energy: -297.777 Base-Backbone interact. energy: -2.761 local terms energy: -313.808571 where: bonds (distance) C4'-P energy: -69.164 bonds (distance) P-C4' energy: -56.678 flat angles C4'-P-C4' energy: -68.137 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -76.472 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1056.397581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.397581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.544348 (E_RNA) where: Base-Base interactions energy: -750.555 where: short stacking energy: -327.369 Base-Backbone interact. energy: -0.245 local terms energy: -318.744203 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -62.967 flat angles C4'-P-C4' energy: -77.070 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -100.009 Dist. restrs. and SS energy: 13.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1453.190937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.190937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.473675 (E_RNA) where: Base-Base interactions energy: -1036.530 where: short stacking energy: -461.609 Base-Backbone interact. energy: -0.896 local terms energy: -416.046866 where: bonds (distance) C4'-P energy: -70.935 bonds (distance) P-C4' energy: -75.891 flat angles C4'-P-C4' energy: -86.254 flat angles P-C4'-P energy: -54.382 tors. eta vs tors. theta energy: -128.585 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1385.184082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.184082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.004531 (E_RNA) where: Base-Base interactions energy: -965.676 where: short stacking energy: -411.046 Base-Backbone interact. energy: -3.253 local terms energy: -417.075113 where: bonds (distance) C4'-P energy: -65.711 bonds (distance) P-C4' energy: -83.306 flat angles C4'-P-C4' energy: -83.014 flat angles P-C4'-P energy: -60.998 tors. eta vs tors. theta energy: -124.046 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1368.960788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.960788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.620716 (E_RNA) where: Base-Base interactions energy: -957.296 where: short stacking energy: -417.257 Base-Backbone interact. energy: -1.083 local terms energy: -411.241889 where: bonds (distance) C4'-P energy: -73.063 bonds (distance) P-C4' energy: -77.852 flat angles C4'-P-C4' energy: -82.426 flat angles P-C4'-P energy: -54.881 tors. eta vs tors. theta energy: -123.020 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1331.181997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.181997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.238131 (E_RNA) where: Base-Base interactions energy: -921.607 where: short stacking energy: -398.415 Base-Backbone interact. energy: -1.415 local terms energy: -409.216868 where: bonds (distance) C4'-P energy: -77.896 bonds (distance) P-C4' energy: -66.612 flat angles C4'-P-C4' energy: -87.699 flat angles P-C4'-P energy: -53.890 tors. eta vs tors. theta energy: -123.119 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1329.430583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.430583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.115112 (E_RNA) where: Base-Base interactions energy: -938.192 where: short stacking energy: -405.033 Base-Backbone interact. energy: -0.897 local terms energy: -392.025957 where: bonds (distance) C4'-P energy: -62.106 bonds (distance) P-C4' energy: -69.105 flat angles C4'-P-C4' energy: -81.108 flat angles P-C4'-P energy: -55.517 tors. eta vs tors. theta energy: -124.190 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1245.521597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.521597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.605036 (E_RNA) where: Base-Base interactions energy: -891.492 where: short stacking energy: -373.246 Base-Backbone interact. energy: -1.842 local terms energy: -356.270528 where: bonds (distance) C4'-P energy: -57.393 bonds (distance) P-C4' energy: -70.704 flat angles C4'-P-C4' energy: -67.620 flat angles P-C4'-P energy: -49.345 tors. eta vs tors. theta energy: -111.209 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1194.154819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.154819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.571147 (E_RNA) where: Base-Base interactions energy: -855.212 where: short stacking energy: -350.937 Base-Backbone interact. energy: 2.748 local terms energy: -343.107010 where: bonds (distance) C4'-P energy: -57.944 bonds (distance) P-C4' energy: -59.115 flat angles C4'-P-C4' energy: -74.610 flat angles P-C4'-P energy: -49.967 tors. eta vs tors. theta energy: -101.471 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1163.191570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.191570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.202490 (E_RNA) where: Base-Base interactions energy: -841.004 where: short stacking energy: -352.331 Base-Backbone interact. energy: -1.639 local terms energy: -321.559206 where: bonds (distance) C4'-P energy: -57.193 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -75.556 flat angles P-C4'-P energy: -40.595 tors. eta vs tors. theta energy: -101.421 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1077.037653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.037653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.732272 (E_RNA) where: Base-Base interactions energy: -779.216 where: short stacking energy: -317.410 Base-Backbone interact. energy: -1.156 local terms energy: -297.360169 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -67.310 flat angles C4'-P-C4' energy: -67.635 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -82.308 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1007.962432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.962432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.452735 (E_RNA) where: Base-Base interactions energy: -723.245 where: short stacking energy: -285.109 Base-Backbone interact. energy: 1.823 local terms energy: -297.030837 where: bonds (distance) C4'-P energy: -69.843 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -66.244 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -68.288 Dist. restrs. and SS energy: 10.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1455.147330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.147330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.100727 (E_RNA) where: Base-Base interactions energy: -1017.719 where: short stacking energy: -440.876 Base-Backbone interact. energy: 1.575 local terms energy: -439.957227 where: bonds (distance) C4'-P energy: -79.772 bonds (distance) P-C4' energy: -79.585 flat angles C4'-P-C4' energy: -85.919 flat angles P-C4'-P energy: -65.501 tors. eta vs tors. theta energy: -129.180 Dist. restrs. and SS energy: 0.953 (S_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: -1416.381992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.381992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.982966 (E_RNA) where: Base-Base interactions energy: -979.904 where: short stacking energy: -422.970 Base-Backbone interact. energy: -2.038 local terms energy: -435.041232 where: bonds (distance) C4'-P energy: -85.255 bonds (distance) P-C4' energy: -76.455 flat angles C4'-P-C4' energy: -94.323 flat angles P-C4'-P energy: -53.468 tors. eta vs tors. theta energy: -125.541 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. 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: -1377.105072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.105072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.412170 (E_RNA) where: Base-Base interactions energy: -975.738 where: short stacking energy: -413.520 Base-Backbone interact. energy: 0.260 local terms energy: -402.933619 where: bonds (distance) C4'-P energy: -64.660 bonds (distance) P-C4' energy: -65.667 flat angles C4'-P-C4' energy: -85.382 flat angles P-C4'-P energy: -63.704 tors. eta vs tors. theta energy: -123.521 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1329.194564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.194564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.187189 (E_RNA) where: Base-Base interactions energy: -927.100 where: short stacking energy: -394.640 Base-Backbone interact. energy: -1.523 local terms energy: -402.563788 where: bonds (distance) C4'-P energy: -78.045 bonds (distance) P-C4' energy: -77.188 flat angles C4'-P-C4' energy: -83.200 flat angles P-C4'-P energy: -48.764 tors. eta vs tors. theta energy: -115.367 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1324.974009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.974009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.280925 (E_RNA) where: Base-Base interactions energy: -937.648 where: short stacking energy: -398.523 Base-Backbone interact. energy: -1.598 local terms energy: -387.034828 where: bonds (distance) C4'-P energy: -59.533 bonds (distance) P-C4' energy: -72.061 flat angles C4'-P-C4' energy: -80.671 flat angles P-C4'-P energy: -48.429 tors. eta vs tors. theta energy: -126.342 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1240.535387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.535387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.280281 (E_RNA) where: Base-Base interactions energy: -881.101 where: short stacking energy: -381.066 Base-Backbone interact. energy: -2.775 local terms energy: -360.403785 where: bonds (distance) C4'-P energy: -58.241 bonds (distance) P-C4' energy: -72.819 flat angles C4'-P-C4' energy: -67.667 flat angles P-C4'-P energy: -47.482 tors. eta vs tors. theta energy: -114.194 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1211.201141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.201141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.134661 (E_RNA) where: Base-Base interactions energy: -859.827 where: short stacking energy: -363.212 Base-Backbone interact. energy: 0.021 local terms energy: -355.328588 where: bonds (distance) C4'-P energy: -54.253 bonds (distance) P-C4' energy: -73.787 flat angles C4'-P-C4' energy: -78.686 flat angles P-C4'-P energy: -48.818 tors. eta vs tors. theta energy: -99.784 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1094.303657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.303657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.955896 (E_RNA) where: Base-Base interactions energy: -764.162 where: short stacking energy: -318.095 Base-Backbone interact. energy: -2.304 local terms energy: -330.489767 where: bonds (distance) C4'-P energy: -67.419 bonds (distance) P-C4' energy: -63.539 flat angles C4'-P-C4' energy: -67.282 flat angles P-C4'-P energy: -43.355 tors. eta vs tors. theta energy: -88.894 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1079.887968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.887968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.876890 (E_RNA) where: Base-Base interactions energy: -768.951 where: short stacking energy: -298.116 Base-Backbone interact. energy: 3.180 local terms energy: -315.106270 where: bonds (distance) C4'-P energy: -57.552 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -75.736 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -80.665 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -987.031045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.031045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.131900 (E_RNA) where: Base-Base interactions energy: -696.812 where: short stacking energy: -293.399 Base-Backbone interact. energy: -4.174 local terms energy: -300.146638 where: bonds (distance) C4'-P energy: -53.785 bonds (distance) P-C4' energy: -62.526 flat angles C4'-P-C4' energy: -60.667 flat angles P-C4'-P energy: -46.307 tors. eta vs tors. theta energy: -76.862 Dist. restrs. and SS energy: 14.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1452.193043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.193043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.003862 (E_RNA) where: Base-Base interactions energy: -1027.667 where: short stacking energy: -457.842 Base-Backbone interact. energy: -1.689 local terms energy: -423.648700 where: bonds (distance) C4'-P energy: -67.277 bonds (distance) P-C4' energy: -77.481 flat angles C4'-P-C4' energy: -90.916 flat angles P-C4'-P energy: -60.227 tors. eta vs tors. theta energy: -127.748 Dist. restrs. and SS energy: 0.811 (S_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: -1400.693981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.693981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.142703 (E_RNA) where: Base-Base interactions energy: -993.596 where: short stacking energy: -418.594 Base-Backbone interact. energy: -0.403 local terms energy: -407.143011 where: bonds (distance) C4'-P energy: -69.757 bonds (distance) P-C4' energy: -78.373 flat angles C4'-P-C4' energy: -85.873 flat angles P-C4'-P energy: -53.011 tors. eta vs tors. theta energy: -120.130 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1418.307484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.307484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.287395 (E_RNA) where: Base-Base interactions energy: -995.809 where: short stacking energy: -426.777 Base-Backbone interact. energy: -0.870 local terms energy: -422.608004 where: bonds (distance) C4'-P energy: -68.930 bonds (distance) P-C4' energy: -78.054 flat angles C4'-P-C4' energy: -94.864 flat angles P-C4'-P energy: -57.912 tors. eta vs tors. theta energy: -122.848 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1342.935661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.935661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.721004 (E_RNA) where: Base-Base interactions energy: -948.575 where: short stacking energy: -372.498 Base-Backbone interact. energy: -0.959 local terms energy: -396.186898 where: bonds (distance) C4'-P energy: -65.849 bonds (distance) P-C4' energy: -76.594 flat angles C4'-P-C4' energy: -86.440 flat angles P-C4'-P energy: -54.998 tors. eta vs tors. theta energy: -112.306 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1289.718304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.718304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.417108 (E_RNA) where: Base-Base interactions energy: -908.320 where: short stacking energy: -374.739 Base-Backbone interact. energy: 1.562 local terms energy: -383.659316 where: bonds (distance) C4'-P energy: -65.850 bonds (distance) P-C4' energy: -71.796 flat angles C4'-P-C4' energy: -82.342 flat angles P-C4'-P energy: -62.437 tors. eta vs tors. theta energy: -101.235 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1254.107328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.107328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.030553 (E_RNA) where: Base-Base interactions energy: -883.292 where: short stacking energy: -375.760 Base-Backbone interact. energy: -0.830 local terms energy: -373.908037 where: bonds (distance) C4'-P energy: -64.805 bonds (distance) P-C4' energy: -66.708 flat angles C4'-P-C4' energy: -83.225 flat angles P-C4'-P energy: -52.281 tors. eta vs tors. theta energy: -106.889 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1225.226400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.226400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.577898 (E_RNA) where: Base-Base interactions energy: -872.525 where: short stacking energy: -366.598 Base-Backbone interact. energy: 0.857 local terms energy: -353.909497 where: bonds (distance) C4'-P energy: -66.956 bonds (distance) P-C4' energy: -58.542 flat angles C4'-P-C4' energy: -75.354 flat angles P-C4'-P energy: -48.239 tors. eta vs tors. theta energy: -104.817 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1131.313580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.313580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.462746 (E_RNA) where: Base-Base interactions energy: -816.897 where: short stacking energy: -332.417 Base-Backbone interact. energy: -0.972 local terms energy: -315.593720 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -58.472 flat angles C4'-P-C4' energy: -73.029 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -93.133 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1077.354847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.354847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.636052 (E_RNA) where: Base-Base interactions energy: -767.832 where: short stacking energy: -327.287 Base-Backbone interact. energy: 2.791 local terms energy: -313.595756 where: bonds (distance) C4'-P energy: -60.168 bonds (distance) P-C4' energy: -69.005 flat angles C4'-P-C4' energy: -59.277 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -88.196 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1034.324543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.324543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.337541 (E_RNA) where: Base-Base interactions energy: -724.431 where: short stacking energy: -299.038 Base-Backbone interact. energy: -1.530 local terms energy: -320.376272 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -75.104 flat angles C4'-P-C4' energy: -74.547 flat angles P-C4'-P energy: -44.584 tors. eta vs tors. theta energy: -76.435 Dist. restrs. and SS energy: 12.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1445.243172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.243172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.734647 (E_RNA) where: Base-Base interactions energy: -1007.276 where: short stacking energy: -448.959 Base-Backbone interact. energy: -0.181 local terms energy: -438.277580 where: bonds (distance) C4'-P energy: -76.780 bonds (distance) P-C4' energy: -73.881 flat angles C4'-P-C4' energy: -92.735 flat angles P-C4'-P energy: -61.956 tors. eta vs tors. theta energy: -132.925 Dist. restrs. and SS energy: 0.491 (S_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: -1398.708840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.708840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.928274 (E_RNA) where: Base-Base interactions energy: -982.446 where: short stacking energy: -407.496 Base-Backbone interact. energy: -2.693 local terms energy: -413.790003 where: bonds (distance) C4'-P energy: -66.181 bonds (distance) P-C4' energy: -86.001 flat angles C4'-P-C4' energy: -86.935 flat angles P-C4'-P energy: -53.556 tors. eta vs tors. theta energy: -121.117 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1405.296245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.296245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.936834 (E_RNA) where: Base-Base interactions energy: -994.761 where: short stacking energy: -420.813 Base-Backbone interact. energy: 0.720 local terms energy: -411.896159 where: bonds (distance) C4'-P energy: -72.755 bonds (distance) P-C4' energy: -67.790 flat angles C4'-P-C4' energy: -90.356 flat angles P-C4'-P energy: -56.896 tors. eta vs tors. theta energy: -124.098 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1339.361282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.361282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.284115 (E_RNA) where: Base-Base interactions energy: -946.938 where: short stacking energy: -398.752 Base-Backbone interact. energy: -1.124 local terms energy: -393.222148 where: bonds (distance) C4'-P energy: -62.301 bonds (distance) P-C4' energy: -64.302 flat angles C4'-P-C4' energy: -83.379 flat angles P-C4'-P energy: -63.478 tors. eta vs tors. theta energy: -119.763 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1284.481290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.481290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.131488 (E_RNA) where: Base-Base interactions energy: -915.740 where: short stacking energy: -373.472 Base-Backbone interact. energy: -1.447 local terms energy: -367.944235 where: bonds (distance) C4'-P energy: -69.152 bonds (distance) P-C4' energy: -66.205 flat angles C4'-P-C4' energy: -67.418 flat angles P-C4'-P energy: -50.423 tors. eta vs tors. theta energy: -114.746 Dist. restrs. and SS energy: 0.650 (S_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: 115 Temperature: 1.150000 Total energy: -1279.650061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.650061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.600516 (E_RNA) where: Base-Base interactions energy: -899.587 where: short stacking energy: -397.308 Base-Backbone interact. energy: 0.683 local terms energy: -381.696496 where: bonds (distance) C4'-P energy: -65.160 bonds (distance) P-C4' energy: -71.183 flat angles C4'-P-C4' energy: -76.088 flat angles P-C4'-P energy: -51.119 tors. eta vs tors. theta energy: -118.147 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1222.283181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.283181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.262316 (E_RNA) where: Base-Base interactions energy: -875.395 where: short stacking energy: -356.871 Base-Backbone interact. energy: 3.382 local terms energy: -351.249173 where: bonds (distance) C4'-P energy: -61.090 bonds (distance) P-C4' energy: -65.580 flat angles C4'-P-C4' energy: -73.280 flat angles P-C4'-P energy: -53.199 tors. eta vs tors. theta energy: -98.101 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1164.187383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.187383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.897097 (E_RNA) where: Base-Base interactions energy: -819.275 where: short stacking energy: -340.622 Base-Backbone interact. energy: 0.910 local terms energy: -346.532034 where: bonds (distance) C4'-P energy: -58.241 bonds (distance) P-C4' energy: -74.591 flat angles C4'-P-C4' energy: -77.682 flat angles P-C4'-P energy: -42.141 tors. eta vs tors. theta energy: -93.878 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1090.071097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.071097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.064259 (E_RNA) where: Base-Base interactions energy: -748.771 where: short stacking energy: -309.952 Base-Backbone interact. energy: -0.906 local terms energy: -341.387535 where: bonds (distance) C4'-P energy: -69.862 bonds (distance) P-C4' energy: -73.469 flat angles C4'-P-C4' energy: -68.605 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -85.727 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1046.268764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.268764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.282983 (E_RNA) where: Base-Base interactions energy: -760.281 where: short stacking energy: -315.628 Base-Backbone interact. energy: -1.509 local terms energy: -293.493014 where: bonds (distance) C4'-P energy: -60.448 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -74.803 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -80.629 Dist. restrs. and SS energy: 9.014 (S_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: -1439.984690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.984690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.883415 (E_RNA) where: Base-Base interactions energy: -1005.892 where: short stacking energy: -421.788 Base-Backbone interact. energy: -1.209 local terms energy: -433.782721 where: bonds (distance) C4'-P energy: -72.622 bonds (distance) P-C4' energy: -86.303 flat angles C4'-P-C4' energy: -89.839 flat angles P-C4'-P energy: -58.432 tors. eta vs tors. theta energy: -126.586 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1413.225201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.225201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.559851 (E_RNA) where: Base-Base interactions energy: -979.456 where: short stacking energy: -413.015 Base-Backbone interact. energy: -1.389 local terms energy: -432.714882 where: bonds (distance) C4'-P energy: -69.321 bonds (distance) P-C4' energy: -85.058 flat angles C4'-P-C4' energy: -89.943 flat angles P-C4'-P energy: -62.030 tors. eta vs tors. theta energy: -126.363 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1369.626015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.626015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.961618 (E_RNA) where: Base-Base interactions energy: -967.778 where: short stacking energy: -405.907 Base-Backbone interact. energy: 1.631 local terms energy: -403.814563 where: bonds (distance) C4'-P energy: -63.428 bonds (distance) P-C4' energy: -68.368 flat angles C4'-P-C4' energy: -92.644 flat angles P-C4'-P energy: -59.741 tors. eta vs tors. theta energy: -119.633 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1344.161693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.161693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.202955 (E_RNA) where: Base-Base interactions energy: -946.975 where: short stacking energy: -383.287 Base-Backbone interact. energy: -0.015 local terms energy: -399.213103 where: bonds (distance) C4'-P energy: -73.038 bonds (distance) P-C4' energy: -77.468 flat angles C4'-P-C4' energy: -81.362 flat angles P-C4'-P energy: -56.681 tors. eta vs tors. theta energy: -110.664 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1300.831194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.831194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.396597 (E_RNA) where: Base-Base interactions energy: -917.750 where: short stacking energy: -399.172 Base-Backbone interact. energy: -1.182 local terms energy: -383.464798 where: bonds (distance) C4'-P energy: -66.041 bonds (distance) P-C4' energy: -75.325 flat angles C4'-P-C4' energy: -73.591 flat angles P-C4'-P energy: -49.008 tors. eta vs tors. theta energy: -119.500 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1243.089467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.089467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.152084 (E_RNA) where: Base-Base interactions energy: -880.329 where: short stacking energy: -358.333 Base-Backbone interact. energy: -2.983 local terms energy: -360.839775 where: bonds (distance) C4'-P energy: -73.358 bonds (distance) P-C4' energy: -62.024 flat angles C4'-P-C4' energy: -80.446 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -103.333 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1206.653613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.653613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.539001 (E_RNA) where: Base-Base interactions energy: -837.763 where: short stacking energy: -351.698 Base-Backbone interact. energy: -1.150 local terms energy: -370.626309 where: bonds (distance) C4'-P energy: -56.999 bonds (distance) P-C4' energy: -74.241 flat angles C4'-P-C4' energy: -84.487 flat angles P-C4'-P energy: -53.646 tors. eta vs tors. theta energy: -101.254 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1148.617990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.617990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.008377 (E_RNA) where: Base-Base interactions energy: -821.747 where: short stacking energy: -341.604 Base-Backbone interact. energy: 1.833 local terms energy: -332.095236 where: bonds (distance) C4'-P energy: -59.722 bonds (distance) P-C4' energy: -59.069 flat angles C4'-P-C4' energy: -80.415 flat angles P-C4'-P energy: -49.076 tors. eta vs tors. theta energy: -83.814 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1086.410234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.410234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.242476 (E_RNA) where: Base-Base interactions energy: -761.663 where: short stacking energy: -303.969 Base-Backbone interact. energy: -1.866 local terms energy: -323.713609 where: bonds (distance) C4'-P energy: -57.367 bonds (distance) P-C4' energy: -62.341 flat angles C4'-P-C4' energy: -68.323 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -94.706 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -976.695700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.695700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.871866 (E_RNA) where: Base-Base interactions energy: -704.326 where: short stacking energy: -270.856 Base-Backbone interact. energy: 8.307 local terms energy: -289.852757 where: bonds (distance) C4'-P energy: -49.423 bonds (distance) P-C4' energy: -56.882 flat angles C4'-P-C4' energy: -67.777 flat angles P-C4'-P energy: -55.144 tors. eta vs tors. theta energy: -60.627 Dist. restrs. and SS energy: 9.176 (S_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: -1438.240525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.240525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.867721 (E_RNA) where: Base-Base interactions energy: -993.998 where: short stacking energy: -421.119 Base-Backbone interact. energy: -1.320 local terms energy: -443.549689 where: bonds (distance) C4'-P energy: -75.560 bonds (distance) P-C4' energy: -84.729 flat angles C4'-P-C4' energy: -93.824 flat angles P-C4'-P energy: -63.068 tors. eta vs tors. theta energy: -126.369 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1418.207079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.207079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.652741 (E_RNA) where: Base-Base interactions energy: -994.753 where: short stacking energy: -414.774 Base-Backbone interact. energy: -0.422 local terms energy: -423.477882 where: bonds (distance) C4'-P energy: -72.220 bonds (distance) P-C4' energy: -85.946 flat angles C4'-P-C4' energy: -89.240 flat angles P-C4'-P energy: -56.431 tors. eta vs tors. theta energy: -119.641 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1397.096812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.096812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.479326 (E_RNA) where: Base-Base interactions energy: -995.543 where: short stacking energy: -432.671 Base-Backbone interact. energy: -1.687 local terms energy: -400.248668 where: bonds (distance) C4'-P energy: -59.848 bonds (distance) P-C4' energy: -70.398 flat angles C4'-P-C4' energy: -87.784 flat angles P-C4'-P energy: -54.743 tors. eta vs tors. theta energy: -127.476 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1371.511534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.511534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.534624 (E_RNA) where: Base-Base interactions energy: -967.906 where: short stacking energy: -392.690 Base-Backbone interact. energy: -0.822 local terms energy: -403.806195 where: bonds (distance) C4'-P energy: -79.519 bonds (distance) P-C4' energy: -62.553 flat angles C4'-P-C4' energy: -93.155 flat angles P-C4'-P energy: -57.064 tors. eta vs tors. theta energy: -111.515 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1300.685913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.685913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.249125 (E_RNA) where: Base-Base interactions energy: -918.614 where: short stacking energy: -391.674 Base-Backbone interact. energy: -1.269 local terms energy: -381.366394 where: bonds (distance) C4'-P energy: -65.629 bonds (distance) P-C4' energy: -63.205 flat angles C4'-P-C4' energy: -81.924 flat angles P-C4'-P energy: -57.711 tors. eta vs tors. theta energy: -112.898 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1201.313199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.313199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.713060 (E_RNA) where: Base-Base interactions energy: -845.971 where: short stacking energy: -353.505 Base-Backbone interact. energy: -0.174 local terms energy: -357.567953 where: bonds (distance) C4'-P energy: -70.665 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -80.700 flat angles P-C4'-P energy: -52.933 tors. eta vs tors. theta energy: -108.895 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1244.351981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.351981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.753284 (E_RNA) where: Base-Base interactions energy: -872.136 where: short stacking energy: -377.225 Base-Backbone interact. energy: 0.619 local terms energy: -374.236605 where: bonds (distance) C4'-P energy: -70.557 bonds (distance) P-C4' energy: -69.678 flat angles C4'-P-C4' energy: -70.225 flat angles P-C4'-P energy: -54.271 tors. eta vs tors. theta energy: -109.505 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1092.626560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.626560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.756220 (E_RNA) where: Base-Base interactions energy: -770.541 where: short stacking energy: -325.975 Base-Backbone interact. energy: -2.754 local terms energy: -321.461018 where: bonds (distance) C4'-P energy: -63.624 bonds (distance) P-C4' energy: -69.978 flat angles C4'-P-C4' energy: -60.207 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -93.861 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1120.771945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.771945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.256838 (E_RNA) where: Base-Base interactions energy: -787.623 where: short stacking energy: -325.153 Base-Backbone interact. energy: -0.707 local terms energy: -332.927593 where: bonds (distance) C4'-P energy: -62.903 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -80.040 flat angles P-C4'-P energy: -41.640 tors. eta vs tors. theta energy: -95.616 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -970.303385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.303385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.350563 (E_RNA) where: Base-Base interactions energy: -681.693 where: short stacking energy: -289.491 Base-Backbone interact. energy: -0.850 local terms energy: -297.808108 where: bonds (distance) C4'-P energy: -66.537 bonds (distance) P-C4' energy: -59.044 flat angles C4'-P-C4' energy: -63.463 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -71.122 Dist. restrs. and SS energy: 10.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1456.660200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.660200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.058061 (E_RNA) where: Base-Base interactions energy: -1024.591 where: short stacking energy: -454.765 Base-Backbone interact. energy: -1.041 local terms energy: -431.425749 where: bonds (distance) C4'-P energy: -81.048 bonds (distance) P-C4' energy: -76.932 flat angles C4'-P-C4' energy: -87.621 flat angles P-C4'-P energy: -61.233 tors. eta vs tors. theta energy: -124.591 Dist. restrs. and SS energy: 0.398 (S_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: 118 Temperature: 0.950000 Total energy: -1416.569821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.569821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.244345 (E_RNA) where: Base-Base interactions energy: -999.041 where: short stacking energy: -424.922 Base-Backbone interact. energy: -0.724 local terms energy: -417.478825 where: bonds (distance) C4'-P energy: -76.107 bonds (distance) P-C4' energy: -73.462 flat angles C4'-P-C4' energy: -86.236 flat angles P-C4'-P energy: -62.257 tors. eta vs tors. theta energy: -119.417 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. 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: -1395.724626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.724626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.322187 (E_RNA) where: Base-Base interactions energy: -985.744 where: short stacking energy: -437.093 Base-Backbone interact. energy: -0.976 local terms energy: -409.601882 where: bonds (distance) C4'-P energy: -67.831 bonds (distance) P-C4' energy: -71.861 flat angles C4'-P-C4' energy: -84.744 flat angles P-C4'-P energy: -54.928 tors. eta vs tors. theta energy: -130.239 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1338.435156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.435156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.931399 (E_RNA) where: Base-Base interactions energy: -946.844 where: short stacking energy: -369.761 Base-Backbone interact. energy: 0.548 local terms energy: -393.635825 where: bonds (distance) C4'-P energy: -76.879 bonds (distance) P-C4' energy: -70.388 flat angles C4'-P-C4' energy: -78.447 flat angles P-C4'-P energy: -57.538 tors. eta vs tors. theta energy: -110.383 Dist. restrs. and SS energy: 1.496 (S_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: 118 Temperature: 1.100000 Total energy: -1312.897787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.897787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.290277 (E_RNA) where: Base-Base interactions energy: -913.840 where: short stacking energy: -377.628 Base-Backbone interact. energy: -1.049 local terms energy: -398.401532 where: bonds (distance) C4'-P energy: -73.377 bonds (distance) P-C4' energy: -69.495 flat angles C4'-P-C4' energy: -79.699 flat angles P-C4'-P energy: -58.491 tors. eta vs tors. theta energy: -117.340 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1246.752127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.752127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.723440 (E_RNA) where: Base-Base interactions energy: -874.048 where: short stacking energy: -379.195 Base-Backbone interact. energy: -1.092 local terms energy: -372.584004 where: bonds (distance) C4'-P energy: -63.744 bonds (distance) P-C4' energy: -74.031 flat angles C4'-P-C4' energy: -80.956 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -113.567 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1277.667199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.667199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.005234 (E_RNA) where: Base-Base interactions energy: -898.950 where: short stacking energy: -386.076 Base-Backbone interact. energy: -0.669 local terms energy: -379.386020 where: bonds (distance) C4'-P energy: -60.345 bonds (distance) P-C4' energy: -69.332 flat angles C4'-P-C4' energy: -86.066 flat angles P-C4'-P energy: -48.699 tors. eta vs tors. theta energy: -114.943 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1157.470151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.470151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.732870 (E_RNA) where: Base-Base interactions energy: -830.385 where: short stacking energy: -347.783 Base-Backbone interact. energy: -0.668 local terms energy: -328.679290 where: bonds (distance) C4'-P energy: -62.121 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -64.079 flat angles P-C4'-P energy: -50.103 tors. eta vs tors. theta energy: -99.724 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1094.550114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.550114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.915937 (E_RNA) where: Base-Base interactions energy: -802.872 where: short stacking energy: -326.514 Base-Backbone interact. energy: 1.792 local terms energy: -294.836369 where: bonds (distance) C4'-P energy: -57.722 bonds (distance) P-C4' energy: -57.940 flat angles C4'-P-C4' energy: -65.180 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -84.492 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -921.327448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.327448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.017353 (E_RNA) where: Base-Base interactions energy: -661.036 where: short stacking energy: -263.174 Base-Backbone interact. energy: 0.312 local terms energy: -267.294171 where: bonds (distance) C4'-P energy: -57.092 bonds (distance) P-C4' energy: -62.819 flat angles C4'-P-C4' energy: -59.047 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -62.136 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1455.184197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.184197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.350252 (E_RNA) where: Base-Base interactions energy: -1031.739 where: short stacking energy: -426.893 Base-Backbone interact. energy: -1.301 local terms energy: -422.310458 where: bonds (distance) C4'-P energy: -72.681 bonds (distance) P-C4' energy: -84.152 flat angles C4'-P-C4' energy: -81.447 flat angles P-C4'-P energy: -62.424 tors. eta vs tors. theta energy: -121.606 Dist. restrs. and SS energy: 0.166 (S_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: 119 Temperature: 0.950000 Total energy: -1407.559594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.559594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.056363 (E_RNA) where: Base-Base interactions energy: -994.975 where: short stacking energy: -422.936 Base-Backbone interact. energy: -1.552 local terms energy: -411.529146 where: bonds (distance) C4'-P energy: -72.540 bonds (distance) P-C4' energy: -75.592 flat angles C4'-P-C4' energy: -76.689 flat angles P-C4'-P energy: -63.187 tors. eta vs tors. theta energy: -123.520 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. 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: -1386.304330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.304330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.713802 (E_RNA) where: Base-Base interactions energy: -972.460 where: short stacking energy: -404.716 Base-Backbone interact. energy: -0.587 local terms energy: -413.666514 where: bonds (distance) C4'-P energy: -74.032 bonds (distance) P-C4' energy: -76.384 flat angles C4'-P-C4' energy: -76.038 flat angles P-C4'-P energy: -54.583 tors. eta vs tors. theta energy: -132.630 Dist. restrs. and SS energy: 0.409 (S_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: -1344.653101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.653101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.126043 (E_RNA) where: Base-Base interactions energy: -953.231 where: short stacking energy: -397.043 Base-Backbone interact. energy: -0.263 local terms energy: -391.632054 where: bonds (distance) C4'-P energy: -72.913 bonds (distance) P-C4' energy: -72.451 flat angles C4'-P-C4' energy: -83.946 flat angles P-C4'-P energy: -45.581 tors. eta vs tors. theta energy: -116.741 Dist. restrs. and SS energy: 0.473 (S_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: 119 Temperature: 1.100000 Total energy: -1300.932517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.932517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.607960 (E_RNA) where: Base-Base interactions energy: -912.223 where: short stacking energy: -393.848 Base-Backbone interact. energy: -1.945 local terms energy: -387.440274 where: bonds (distance) C4'-P energy: -66.913 bonds (distance) P-C4' energy: -73.962 flat angles C4'-P-C4' energy: -79.566 flat angles P-C4'-P energy: -54.259 tors. eta vs tors. theta energy: -112.741 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. 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: -1258.979306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.979306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.527306 (E_RNA) where: Base-Base interactions energy: -903.810 where: short stacking energy: -384.037 Base-Backbone interact. energy: 0.644 local terms energy: -356.360928 where: bonds (distance) C4'-P energy: -57.006 bonds (distance) P-C4' energy: -67.916 flat angles C4'-P-C4' energy: -77.220 flat angles P-C4'-P energy: -43.474 tors. eta vs tors. theta energy: -110.746 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1209.792520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.792520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.880335 (E_RNA) where: Base-Base interactions energy: -855.942 where: short stacking energy: -364.063 Base-Backbone interact. energy: 1.804 local terms energy: -357.742170 where: bonds (distance) C4'-P energy: -59.667 bonds (distance) P-C4' energy: -67.604 flat angles C4'-P-C4' energy: -72.140 flat angles P-C4'-P energy: -55.189 tors. eta vs tors. theta energy: -103.142 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1136.473396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.473396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.811545 (E_RNA) where: Base-Base interactions energy: -792.133 where: short stacking energy: -314.617 Base-Backbone interact. energy: -0.765 local terms energy: -343.914002 where: bonds (distance) C4'-P energy: -64.421 bonds (distance) P-C4' energy: -71.098 flat angles C4'-P-C4' energy: -76.054 flat angles P-C4'-P energy: -46.694 tors. eta vs tors. theta energy: -85.646 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1095.786908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.786908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.962000 (E_RNA) where: Base-Base interactions energy: -786.206 where: short stacking energy: -327.012 Base-Backbone interact. energy: -0.138 local terms energy: -311.618069 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -62.615 flat angles C4'-P-C4' energy: -63.007 flat angles P-C4'-P energy: -41.519 tors. eta vs tors. theta energy: -92.341 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -986.941263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.941263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.737247 (E_RNA) where: Base-Base interactions energy: -693.279 where: short stacking energy: -267.179 Base-Backbone interact. energy: -1.784 local terms energy: -299.673615 where: bonds (distance) C4'-P energy: -64.408 bonds (distance) P-C4' energy: -64.859 flat angles C4'-P-C4' energy: -69.878 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -72.161 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1471.606959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.606959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.487548 (E_RNA) where: Base-Base interactions energy: -1034.287 where: short stacking energy: -442.887 Base-Backbone interact. energy: -0.316 local terms energy: -437.884541 where: bonds (distance) C4'-P energy: -73.184 bonds (distance) P-C4' energy: -76.035 flat angles C4'-P-C4' energy: -94.605 flat angles P-C4'-P energy: -63.247 tors. eta vs tors. theta energy: -130.814 Dist. restrs. and SS energy: 0.881 (S_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: 120 Temperature: 0.950000 Total energy: -1413.521637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.521637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.958303 (E_RNA) where: Base-Base interactions energy: -990.325 where: short stacking energy: -426.976 Base-Backbone interact. energy: -1.452 local terms energy: -422.181523 where: bonds (distance) C4'-P energy: -71.964 bonds (distance) P-C4' energy: -76.429 flat angles C4'-P-C4' energy: -85.012 flat angles P-C4'-P energy: -61.432 tors. eta vs tors. theta energy: -127.344 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. 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: -1367.691386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.691386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.515574 (E_RNA) where: Base-Base interactions energy: -980.779 where: short stacking energy: -411.275 Base-Backbone interact. energy: -1.717 local terms energy: -386.019476 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -63.288 flat angles C4'-P-C4' energy: -82.479 flat angles P-C4'-P energy: -54.643 tors. eta vs tors. theta energy: -120.512 Dist. restrs. and SS energy: 0.824 (S_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: -1334.123126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.123126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.516396 (E_RNA) where: Base-Base interactions energy: -940.132 where: short stacking energy: -415.476 Base-Backbone interact. energy: -0.292 local terms energy: -395.091924 where: bonds (distance) C4'-P energy: -75.465 bonds (distance) P-C4' energy: -61.045 flat angles C4'-P-C4' energy: -80.693 flat angles P-C4'-P energy: -53.644 tors. eta vs tors. theta energy: -124.244 Dist. restrs. and SS energy: 1.393 (S_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: 120 Temperature: 1.100000 Total energy: -1300.175883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.175883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.132775 (E_RNA) where: Base-Base interactions energy: -919.409 where: short stacking energy: -409.453 Base-Backbone interact. energy: -0.236 local terms energy: -381.488200 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -70.081 flat angles C4'-P-C4' energy: -81.547 flat angles P-C4'-P energy: -50.582 tors. eta vs tors. theta energy: -122.907 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. 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: -1255.033896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.033896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.818160 (E_RNA) where: Base-Base interactions energy: -880.597 where: short stacking energy: -371.265 Base-Backbone interact. energy: -1.165 local terms energy: -374.056334 where: bonds (distance) C4'-P energy: -60.988 bonds (distance) P-C4' energy: -68.918 flat angles C4'-P-C4' energy: -76.178 flat angles P-C4'-P energy: -51.732 tors. eta vs tors. theta energy: -116.240 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. 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: -1138.419880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.419880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.879349 (E_RNA) where: Base-Base interactions energy: -800.809 where: short stacking energy: -338.452 Base-Backbone interact. energy: 0.178 local terms energy: -339.248547 where: bonds (distance) C4'-P energy: -64.394 bonds (distance) P-C4' energy: -66.289 flat angles C4'-P-C4' energy: -59.276 flat angles P-C4'-P energy: -52.006 tors. eta vs tors. theta energy: -97.283 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1217.178668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.178668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.632705 (E_RNA) where: Base-Base interactions energy: -876.263 where: short stacking energy: -379.049 Base-Backbone interact. energy: -1.100 local terms energy: -341.269815 where: bonds (distance) C4'-P energy: -58.478 bonds (distance) P-C4' energy: -58.414 flat angles C4'-P-C4' energy: -77.638 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -103.047 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1075.146385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.146385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.204534 (E_RNA) where: Base-Base interactions energy: -760.861 where: short stacking energy: -313.011 Base-Backbone interact. energy: -1.504 local terms energy: -313.838941 where: bonds (distance) C4'-P energy: -61.539 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -74.731 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -88.789 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -941.460517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.460517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.369122 (E_RNA) where: Base-Base interactions energy: -671.019 where: short stacking energy: -274.023 Base-Backbone interact. energy: 0.926 local terms energy: -276.275682 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -57.193 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -74.147 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1457.922852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.922852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.438222 (E_RNA) where: Base-Base interactions energy: -1024.427 where: short stacking energy: -446.521 Base-Backbone interact. energy: -1.531 local terms energy: -432.480720 where: bonds (distance) C4'-P energy: -71.588 bonds (distance) P-C4' energy: -68.315 flat angles C4'-P-C4' energy: -97.227 flat angles P-C4'-P energy: -65.607 tors. eta vs tors. theta energy: -129.742 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1386.510675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.510675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.776791 (E_RNA) where: Base-Base interactions energy: -975.448 where: short stacking energy: -412.567 Base-Backbone interact. energy: -0.307 local terms energy: -411.021172 where: bonds (distance) C4'-P energy: -79.049 bonds (distance) P-C4' energy: -80.869 flat angles C4'-P-C4' energy: -82.277 flat angles P-C4'-P energy: -55.563 tors. eta vs tors. theta energy: -113.263 Dist. restrs. and SS energy: 0.266 (S_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: 121 Temperature: 1.000000 Total energy: -1382.871877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.871877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.411309 (E_RNA) where: Base-Base interactions energy: -975.446 where: short stacking energy: -410.753 Base-Backbone interact. energy: -0.365 local terms energy: -407.600440 where: bonds (distance) C4'-P energy: -72.376 bonds (distance) P-C4' energy: -76.825 flat angles C4'-P-C4' energy: -84.748 flat angles P-C4'-P energy: -48.981 tors. eta vs tors. theta energy: -124.671 Dist. restrs. and SS energy: 0.539 (S_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: -1342.128232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.128232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.070405 (E_RNA) where: Base-Base interactions energy: -950.871 where: short stacking energy: -420.880 Base-Backbone interact. energy: -3.528 local terms energy: -388.671785 where: bonds (distance) C4'-P energy: -64.206 bonds (distance) P-C4' energy: -60.304 flat angles C4'-P-C4' energy: -83.224 flat angles P-C4'-P energy: -57.855 tors. eta vs tors. theta energy: -123.081 Dist. restrs. and SS energy: 0.942 (S_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: 121 Temperature: 1.100000 Total energy: -1308.667303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.667303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.032454 (E_RNA) where: Base-Base interactions energy: -918.166 where: short stacking energy: -385.600 Base-Backbone interact. energy: 0.707 local terms energy: -392.573501 where: bonds (distance) C4'-P energy: -67.615 bonds (distance) P-C4' energy: -62.552 flat angles C4'-P-C4' energy: -81.939 flat angles P-C4'-P energy: -61.134 tors. eta vs tors. theta energy: -119.334 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. 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: -1267.822110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.822110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.818946 (E_RNA) where: Base-Base interactions energy: -889.192 where: short stacking energy: -383.369 Base-Backbone interact. energy: -0.472 local terms energy: -379.154913 where: bonds (distance) C4'-P energy: -71.358 bonds (distance) P-C4' energy: -66.573 flat angles C4'-P-C4' energy: -78.314 flat angles P-C4'-P energy: -53.627 tors. eta vs tors. theta energy: -109.284 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. 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: -1138.146878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.146878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.639680 (E_RNA) where: Base-Base interactions energy: -822.777 where: short stacking energy: -339.237 Base-Backbone interact. energy: 0.403 local terms energy: -316.266174 where: bonds (distance) C4'-P energy: -62.128 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -69.777 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -87.570 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. 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: -1209.584638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.584638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.328341 (E_RNA) where: Base-Base interactions energy: -859.288 where: short stacking energy: -362.028 Base-Backbone interact. energy: 0.038 local terms energy: -352.079009 where: bonds (distance) C4'-P energy: -55.950 bonds (distance) P-C4' energy: -71.162 flat angles C4'-P-C4' energy: -66.565 flat angles P-C4'-P energy: -55.213 tors. eta vs tors. theta energy: -103.190 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1072.652410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.652410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.205443 (E_RNA) where: Base-Base interactions energy: -776.860 where: short stacking energy: -324.545 Base-Backbone interact. energy: -0.327 local terms energy: -303.018345 where: bonds (distance) C4'-P energy: -55.462 bonds (distance) P-C4' energy: -63.226 flat angles C4'-P-C4' energy: -68.386 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -80.351 Dist. restrs. and SS energy: 7.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -934.252428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.252428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.126802 (E_RNA) where: Base-Base interactions energy: -660.290 where: short stacking energy: -286.269 Base-Backbone interact. energy: 5.495 local terms energy: -288.331765 where: bonds (distance) C4'-P energy: -58.346 bonds (distance) P-C4' energy: -63.328 flat angles C4'-P-C4' energy: -64.234 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -66.541 Dist. restrs. and SS energy: 8.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1454.581376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.581376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.101626 (E_RNA) where: Base-Base interactions energy: -1033.541 where: short stacking energy: -439.377 Base-Backbone interact. energy: 0.066 local terms energy: -421.627406 where: bonds (distance) C4'-P energy: -67.816 bonds (distance) P-C4' energy: -74.357 flat angles C4'-P-C4' energy: -88.896 flat angles P-C4'-P energy: -61.121 tors. eta vs tors. theta energy: -129.437 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1390.856235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.856235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.619851 (E_RNA) where: Base-Base interactions energy: -986.856 where: short stacking energy: -430.550 Base-Backbone interact. energy: -0.782 local terms energy: -403.981714 where: bonds (distance) C4'-P energy: -67.167 bonds (distance) P-C4' energy: -70.025 flat angles C4'-P-C4' energy: -82.130 flat angles P-C4'-P energy: -61.134 tors. eta vs tors. theta energy: -123.525 Dist. restrs. and SS energy: 0.764 (S_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: 122 Temperature: 1.000000 Total energy: -1367.376599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.376599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.338984 (E_RNA) where: Base-Base interactions energy: -972.952 where: short stacking energy: -419.846 Base-Backbone interact. energy: -2.015 local terms energy: -393.372402 where: bonds (distance) C4'-P energy: -70.992 bonds (distance) P-C4' energy: -62.332 flat angles C4'-P-C4' energy: -82.310 flat angles P-C4'-P energy: -58.142 tors. eta vs tors. theta energy: -119.597 Dist. restrs. and SS energy: 0.962 (S_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: -1343.105399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.105399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.509393 (E_RNA) where: Base-Base interactions energy: -936.182 where: short stacking energy: -398.921 Base-Backbone interact. energy: -0.602 local terms energy: -407.724797 where: bonds (distance) C4'-P energy: -71.963 bonds (distance) P-C4' energy: -69.952 flat angles C4'-P-C4' energy: -86.178 flat angles P-C4'-P energy: -60.617 tors. eta vs tors. theta energy: -119.015 Dist. restrs. and SS energy: 1.404 (S_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: 122 Temperature: 1.100000 Total energy: -1322.006109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.006109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.851314 (E_RNA) where: Base-Base interactions energy: -954.594 where: short stacking energy: -408.810 Base-Backbone interact. energy: -0.746 local terms energy: -368.511495 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -65.025 flat angles C4'-P-C4' energy: -75.998 flat angles P-C4'-P energy: -47.982 tors. eta vs tors. theta energy: -122.015 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. 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: -1258.276373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.276373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.694634 (E_RNA) where: Base-Base interactions energy: -884.477 where: short stacking energy: -366.856 Base-Backbone interact. energy: 3.122 local terms energy: -377.340159 where: bonds (distance) C4'-P energy: -67.074 bonds (distance) P-C4' energy: -71.987 flat angles C4'-P-C4' energy: -76.190 flat angles P-C4'-P energy: -53.303 tors. eta vs tors. theta energy: -108.787 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1221.917152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.917152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.845874 (E_RNA) where: Base-Base interactions energy: -859.439 where: short stacking energy: -362.935 Base-Backbone interact. energy: -1.308 local terms energy: -362.098905 where: bonds (distance) C4'-P energy: -63.473 bonds (distance) P-C4' energy: -63.861 flat angles C4'-P-C4' energy: -72.374 flat angles P-C4'-P energy: -53.967 tors. eta vs tors. theta energy: -108.424 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1166.880815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.880815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.764623 (E_RNA) where: Base-Base interactions energy: -846.159 where: short stacking energy: -331.605 Base-Backbone interact. energy: -4.078 local terms energy: -317.527616 where: bonds (distance) C4'-P energy: -56.121 bonds (distance) P-C4' energy: -60.561 flat angles C4'-P-C4' energy: -67.650 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -101.382 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1099.117464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.117464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.484221 (E_RNA) where: Base-Base interactions energy: -756.622 where: short stacking energy: -327.683 Base-Backbone interact. energy: -1.083 local terms energy: -346.779749 where: bonds (distance) C4'-P energy: -66.986 bonds (distance) P-C4' energy: -60.855 flat angles C4'-P-C4' energy: -73.332 flat angles P-C4'-P energy: -54.008 tors. eta vs tors. theta energy: -91.599 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -962.236978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.236978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.661919 (E_RNA) where: Base-Base interactions energy: -663.281 where: short stacking energy: -261.404 Base-Backbone interact. energy: -2.545 local terms energy: -300.835727 where: bonds (distance) C4'-P energy: -55.369 bonds (distance) P-C4' energy: -62.059 flat angles C4'-P-C4' energy: -75.172 flat angles P-C4'-P energy: -50.026 tors. eta vs tors. theta energy: -58.209 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1453.666523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.666523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.255959 (E_RNA) where: Base-Base interactions energy: -1013.982 where: short stacking energy: -437.909 Base-Backbone interact. energy: -1.926 local terms energy: -438.347995 where: bonds (distance) C4'-P energy: -78.781 bonds (distance) P-C4' energy: -74.738 flat angles C4'-P-C4' energy: -92.750 flat angles P-C4'-P energy: -62.574 tors. eta vs tors. theta energy: -129.506 Dist. restrs. and SS energy: 0.589 (S_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: -1406.418179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.418179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.892033 (E_RNA) where: Base-Base interactions energy: -977.558 where: short stacking energy: -431.689 Base-Backbone interact. energy: -1.172 local terms energy: -428.162129 where: bonds (distance) C4'-P energy: -65.116 bonds (distance) P-C4' energy: -90.989 flat angles C4'-P-C4' energy: -86.279 flat angles P-C4'-P energy: -56.328 tors. eta vs tors. theta energy: -129.450 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. 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: -1380.760006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.760006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.036358 (E_RNA) where: Base-Base interactions energy: -973.386 where: short stacking energy: -415.664 Base-Backbone interact. energy: 0.435 local terms energy: -408.084506 where: bonds (distance) C4'-P energy: -66.458 bonds (distance) P-C4' energy: -66.601 flat angles C4'-P-C4' energy: -87.750 flat angles P-C4'-P energy: -58.317 tors. eta vs tors. theta energy: -128.957 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1325.806401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.806401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.326378 (E_RNA) where: Base-Base interactions energy: -919.405 where: short stacking energy: -408.756 Base-Backbone interact. energy: -2.651 local terms energy: -404.270633 where: bonds (distance) C4'-P energy: -72.959 bonds (distance) P-C4' energy: -75.773 flat angles C4'-P-C4' energy: -80.723 flat angles P-C4'-P energy: -57.783 tors. eta vs tors. theta energy: -117.032 Dist. restrs. and SS energy: 0.520 (S_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: 123 Temperature: 1.100000 Total energy: -1293.348849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.348849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.171159 (E_RNA) where: Base-Base interactions energy: -915.355 where: short stacking energy: -367.984 Base-Backbone interact. energy: -0.767 local terms energy: -378.049407 where: bonds (distance) C4'-P energy: -57.663 bonds (distance) P-C4' energy: -62.101 flat angles C4'-P-C4' energy: -89.522 flat angles P-C4'-P energy: -52.555 tors. eta vs tors. theta energy: -116.207 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1267.977479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.977479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.558930 (E_RNA) where: Base-Base interactions energy: -900.690 where: short stacking energy: -372.188 Base-Backbone interact. energy: -1.819 local terms energy: -366.049961 where: bonds (distance) C4'-P energy: -70.488 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -85.789 flat angles P-C4'-P energy: -53.094 tors. eta vs tors. theta energy: -103.204 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1234.423795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.423795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.928826 (E_RNA) where: Base-Base interactions energy: -880.622 where: short stacking energy: -373.153 Base-Backbone interact. energy: -1.089 local terms energy: -353.218320 where: bonds (distance) C4'-P energy: -66.235 bonds (distance) P-C4' energy: -56.512 flat angles C4'-P-C4' energy: -77.217 flat angles P-C4'-P energy: -42.002 tors. eta vs tors. theta energy: -111.251 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1162.749245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.749245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.764827 (E_RNA) where: Base-Base interactions energy: -833.325 where: short stacking energy: -334.070 Base-Backbone interact. energy: -2.537 local terms energy: -327.902804 where: bonds (distance) C4'-P energy: -58.941 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -81.410 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -100.514 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1122.293336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.293336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.886041 (E_RNA) where: Base-Base interactions energy: -794.631 where: short stacking energy: -338.220 Base-Backbone interact. energy: -4.110 local terms energy: -328.144396 where: bonds (distance) C4'-P energy: -62.433 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -74.852 flat angles P-C4'-P energy: -46.341 tors. eta vs tors. theta energy: -88.920 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -909.532364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.532364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.642991 (E_RNA) where: Base-Base interactions energy: -651.682 where: short stacking energy: -284.180 Base-Backbone interact. energy: 2.775 local terms energy: -265.735668 where: bonds (distance) C4'-P energy: -57.091 bonds (distance) P-C4' energy: -57.973 flat angles C4'-P-C4' energy: -60.038 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -68.988 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1450.894114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.894114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.492609 (E_RNA) where: Base-Base interactions energy: -1016.277 where: short stacking energy: -431.925 Base-Backbone interact. energy: -2.199 local terms energy: -433.016636 where: bonds (distance) C4'-P energy: -75.472 bonds (distance) P-C4' energy: -80.293 flat angles C4'-P-C4' energy: -84.768 flat angles P-C4'-P energy: -63.899 tors. eta vs tors. theta energy: -128.584 Dist. restrs. and SS energy: 0.598 (S_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: 124 Temperature: 0.950000 Total energy: -1420.242027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.242027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.831742 (E_RNA) where: Base-Base interactions energy: -1007.507 where: short stacking energy: -443.652 Base-Backbone interact. energy: -1.025 local terms energy: -412.299615 where: bonds (distance) C4'-P energy: -57.435 bonds (distance) P-C4' energy: -69.686 flat angles C4'-P-C4' energy: -86.947 flat angles P-C4'-P energy: -68.925 tors. eta vs tors. theta energy: -129.306 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. 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: -1377.972946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.972946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.794679 (E_RNA) where: Base-Base interactions energy: -966.809 where: short stacking energy: -418.256 Base-Backbone interact. energy: -0.812 local terms energy: -411.173588 where: bonds (distance) C4'-P energy: -68.264 bonds (distance) P-C4' energy: -78.815 flat angles C4'-P-C4' energy: -80.947 flat angles P-C4'-P energy: -57.120 tors. eta vs tors. theta energy: -126.028 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1333.018948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.018948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.572365 (E_RNA) where: Base-Base interactions energy: -954.500 where: short stacking energy: -389.475 Base-Backbone interact. energy: -1.226 local terms energy: -378.846166 where: bonds (distance) C4'-P energy: -66.596 bonds (distance) P-C4' energy: -62.970 flat angles C4'-P-C4' energy: -79.300 flat angles P-C4'-P energy: -53.829 tors. eta vs tors. theta energy: -116.151 Dist. restrs. and SS energy: 1.553 (S_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: 124 Temperature: 1.100000 Total energy: -1304.943059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.943059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.768678 (E_RNA) where: Base-Base interactions energy: -902.002 where: short stacking energy: -388.187 Base-Backbone interact. energy: 0.854 local terms energy: -404.620989 where: bonds (distance) C4'-P energy: -70.006 bonds (distance) P-C4' energy: -84.270 flat angles C4'-P-C4' energy: -88.454 flat angles P-C4'-P energy: -49.790 tors. eta vs tors. theta energy: -112.100 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1238.377006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.377006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.896857 (E_RNA) where: Base-Base interactions energy: -884.168 where: short stacking energy: -357.289 Base-Backbone interact. energy: -1.895 local terms energy: -352.833883 where: bonds (distance) C4'-P energy: -59.275 bonds (distance) P-C4' energy: -69.382 flat angles C4'-P-C4' energy: -73.750 flat angles P-C4'-P energy: -47.543 tors. eta vs tors. theta energy: -102.883 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1214.052085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.052085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.723548 (E_RNA) where: Base-Base interactions energy: -842.742 where: short stacking energy: -345.493 Base-Backbone interact. energy: -1.777 local terms energy: -370.205271 where: bonds (distance) C4'-P energy: -68.777 bonds (distance) P-C4' energy: -70.872 flat angles C4'-P-C4' energy: -79.445 flat angles P-C4'-P energy: -50.370 tors. eta vs tors. theta energy: -100.741 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. 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: -1153.013421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.013421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.593639 (E_RNA) where: Base-Base interactions energy: -820.310 where: short stacking energy: -334.411 Base-Backbone interact. energy: -2.679 local terms energy: -330.604284 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -63.447 flat angles C4'-P-C4' energy: -63.275 flat angles P-C4'-P energy: -51.761 tors. eta vs tors. theta energy: -98.573 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1042.942220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.942220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.613279 (E_RNA) where: Base-Base interactions energy: -753.840 where: short stacking energy: -315.869 Base-Backbone interact. energy: -1.307 local terms energy: -294.466239 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -65.704 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -48.223 tors. eta vs tors. theta energy: -71.953 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -979.117157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.117157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.074306 (E_RNA) where: Base-Base interactions energy: -691.467 where: short stacking energy: -290.450 Base-Backbone interact. energy: -0.970 local terms energy: -294.637743 where: bonds (distance) C4'-P energy: -60.357 bonds (distance) P-C4' energy: -71.130 flat angles C4'-P-C4' energy: -59.734 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -66.834 Dist. restrs. and SS energy: 7.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1462.583003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.583003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.805687 (E_RNA) where: Base-Base interactions energy: -1027.018 where: short stacking energy: -440.618 Base-Backbone interact. energy: -2.872 local terms energy: -432.915022 where: bonds (distance) C4'-P energy: -83.743 bonds (distance) P-C4' energy: -72.696 flat angles C4'-P-C4' energy: -84.191 flat angles P-C4'-P energy: -60.574 tors. eta vs tors. theta energy: -131.711 Dist. restrs. and SS energy: 0.223 (S_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: 125 Temperature: 0.950000 Total energy: -1428.670441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.670441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.469620 (E_RNA) where: Base-Base interactions energy: -1015.318 where: short stacking energy: -437.961 Base-Backbone interact. energy: -1.114 local terms energy: -413.037752 where: bonds (distance) C4'-P energy: -69.532 bonds (distance) P-C4' energy: -61.110 flat angles C4'-P-C4' energy: -94.704 flat angles P-C4'-P energy: -59.314 tors. eta vs tors. theta energy: -128.378 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. 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: -1386.885990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.885990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.176863 (E_RNA) where: Base-Base interactions energy: -984.816 where: short stacking energy: -417.002 Base-Backbone interact. energy: -1.422 local terms energy: -400.938499 where: bonds (distance) C4'-P energy: -73.400 bonds (distance) P-C4' energy: -71.965 flat angles C4'-P-C4' energy: -82.987 flat angles P-C4'-P energy: -59.117 tors. eta vs tors. theta energy: -113.470 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1316.544175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.544175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.214641 (E_RNA) where: Base-Base interactions energy: -927.754 where: short stacking energy: -385.146 Base-Backbone interact. energy: -1.125 local terms energy: -388.336188 where: bonds (distance) C4'-P energy: -71.706 bonds (distance) P-C4' energy: -68.542 flat angles C4'-P-C4' energy: -85.206 flat angles P-C4'-P energy: -49.504 tors. eta vs tors. theta energy: -113.379 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1329.019996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.019996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.588289 (E_RNA) where: Base-Base interactions energy: -933.694 where: short stacking energy: -391.968 Base-Backbone interact. energy: -1.634 local terms energy: -394.260471 where: bonds (distance) C4'-P energy: -78.034 bonds (distance) P-C4' energy: -62.229 flat angles C4'-P-C4' energy: -75.956 flat angles P-C4'-P energy: -63.866 tors. eta vs tors. theta energy: -114.176 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1254.919075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.919075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.420615 (E_RNA) where: Base-Base interactions energy: -886.143 where: short stacking energy: -362.477 Base-Backbone interact. energy: -3.691 local terms energy: -365.586873 where: bonds (distance) C4'-P energy: -71.765 bonds (distance) P-C4' energy: -60.296 flat angles C4'-P-C4' energy: -76.381 flat angles P-C4'-P energy: -42.337 tors. eta vs tors. theta energy: -114.808 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1238.850008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.850008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.438886 (E_RNA) where: Base-Base interactions energy: -860.031 where: short stacking energy: -372.787 Base-Backbone interact. energy: -0.041 local terms energy: -379.366732 where: bonds (distance) C4'-P energy: -77.858 bonds (distance) P-C4' energy: -74.477 flat angles C4'-P-C4' energy: -77.390 flat angles P-C4'-P energy: -45.063 tors. eta vs tors. theta energy: -104.579 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1125.741621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.741621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.483287 (E_RNA) where: Base-Base interactions energy: -803.830 where: short stacking energy: -330.967 Base-Backbone interact. energy: 0.133 local terms energy: -325.785819 where: bonds (distance) C4'-P energy: -64.804 bonds (distance) P-C4' energy: -64.328 flat angles C4'-P-C4' energy: -75.207 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -87.053 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1133.923495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.923495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.104540 (E_RNA) where: Base-Base interactions energy: -801.747 where: short stacking energy: -340.620 Base-Backbone interact. energy: -2.897 local terms energy: -330.460059 where: bonds (distance) C4'-P energy: -51.873 bonds (distance) P-C4' energy: -62.366 flat angles C4'-P-C4' energy: -77.254 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -98.501 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -997.576530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.576530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.192938 (E_RNA) where: Base-Base interactions energy: -713.076 where: short stacking energy: -310.584 Base-Backbone interact. energy: 1.529 local terms energy: -288.646595 where: bonds (distance) C4'-P energy: -62.165 bonds (distance) P-C4' energy: -59.167 flat angles C4'-P-C4' energy: -56.081 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -76.848 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1449.038492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.038492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.634308 (E_RNA) where: Base-Base interactions energy: -1027.301 where: short stacking energy: -434.824 Base-Backbone interact. energy: -2.078 local terms energy: -420.255767 where: bonds (distance) C4'-P energy: -80.708 bonds (distance) P-C4' energy: -72.004 flat angles C4'-P-C4' energy: -84.042 flat angles P-C4'-P energy: -51.828 tors. eta vs tors. theta energy: -131.675 Dist. restrs. and SS energy: 0.596 (S_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: 126 Temperature: 0.950000 Total energy: -1398.774682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.774682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.431123 (E_RNA) where: Base-Base interactions energy: -989.066 where: short stacking energy: -430.920 Base-Backbone interact. energy: -2.229 local terms energy: -408.135903 where: bonds (distance) C4'-P energy: -75.350 bonds (distance) P-C4' energy: -78.216 flat angles C4'-P-C4' energy: -83.338 flat angles P-C4'-P energy: -48.936 tors. eta vs tors. theta energy: -122.296 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. 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: -1396.379997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.379997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.774042 (E_RNA) where: Base-Base interactions energy: -981.463 where: short stacking energy: -416.320 Base-Backbone interact. energy: -1.100 local terms energy: -414.210665 where: bonds (distance) C4'-P energy: -73.420 bonds (distance) P-C4' energy: -74.817 flat angles C4'-P-C4' energy: -87.041 flat angles P-C4'-P energy: -57.854 tors. eta vs tors. theta energy: -121.079 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1351.803483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.803483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.822826 (E_RNA) where: Base-Base interactions energy: -944.566 where: short stacking energy: -419.972 Base-Backbone interact. energy: -2.417 local terms energy: -405.839967 where: bonds (distance) C4'-P energy: -73.513 bonds (distance) P-C4' energy: -75.567 flat angles C4'-P-C4' energy: -85.462 flat angles P-C4'-P energy: -51.207 tors. eta vs tors. theta energy: -120.091 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1302.800682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.800682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.610171 (E_RNA) where: Base-Base interactions energy: -929.493 where: short stacking energy: -385.302 Base-Backbone interact. energy: -0.999 local terms energy: -373.117539 where: bonds (distance) C4'-P energy: -63.662 bonds (distance) P-C4' energy: -68.003 flat angles C4'-P-C4' energy: -76.840 flat angles P-C4'-P energy: -42.562 tors. eta vs tors. theta energy: -122.052 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1235.142973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.142973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.460017 (E_RNA) where: Base-Base interactions energy: -872.573 where: short stacking energy: -376.651 Base-Backbone interact. energy: -0.789 local terms energy: -362.097937 where: bonds (distance) C4'-P energy: -63.947 bonds (distance) P-C4' energy: -70.142 flat angles C4'-P-C4' energy: -79.575 flat angles P-C4'-P energy: -46.668 tors. eta vs tors. theta energy: -101.766 Dist. restrs. and SS energy: 0.317 (S_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: 126 Temperature: 1.200000 Total energy: -1262.477027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.477027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.036491 (E_RNA) where: Base-Base interactions energy: -891.349 where: short stacking energy: -382.831 Base-Backbone interact. energy: -1.690 local terms energy: -369.997108 where: bonds (distance) C4'-P energy: -56.017 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -83.392 flat angles P-C4'-P energy: -55.525 tors. eta vs tors. theta energy: -116.731 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1092.450186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.450186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.895498 (E_RNA) where: Base-Base interactions energy: -765.334 where: short stacking energy: -297.585 Base-Backbone interact. energy: -0.852 local terms energy: -328.709085 where: bonds (distance) C4'-P energy: -75.297 bonds (distance) P-C4' energy: -59.625 flat angles C4'-P-C4' energy: -79.222 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -81.619 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1114.972037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.972037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.574718 (E_RNA) where: Base-Base interactions energy: -776.090 where: short stacking energy: -315.713 Base-Backbone interact. energy: -1.650 local terms energy: -338.834272 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -77.342 flat angles C4'-P-C4' energy: -81.567 flat angles P-C4'-P energy: -43.772 tors. eta vs tors. theta energy: -86.012 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -974.987965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.987965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.709401 (E_RNA) where: Base-Base interactions energy: -685.175 where: short stacking energy: -276.434 Base-Backbone interact. energy: -1.172 local terms energy: -295.361814 where: bonds (distance) C4'-P energy: -56.878 bonds (distance) P-C4' energy: -74.649 flat angles C4'-P-C4' energy: -62.826 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -62.307 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1437.766857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.766857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.090415 (E_RNA) where: Base-Base interactions energy: -1028.619 where: short stacking energy: -436.357 Base-Backbone interact. energy: -2.143 local terms energy: -407.327544 where: bonds (distance) C4'-P energy: -64.024 bonds (distance) P-C4' energy: -77.478 flat angles C4'-P-C4' energy: -82.435 flat angles P-C4'-P energy: -67.410 tors. eta vs tors. theta energy: -115.979 Dist. restrs. and SS energy: 0.324 (S_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: 127 Temperature: 0.950000 Total energy: -1413.495132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.495132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.079053 (E_RNA) where: Base-Base interactions energy: -994.949 where: short stacking energy: -440.570 Base-Backbone interact. energy: -0.988 local terms energy: -418.142200 where: bonds (distance) C4'-P energy: -79.289 bonds (distance) P-C4' energy: -73.983 flat angles C4'-P-C4' energy: -85.428 flat angles P-C4'-P energy: -47.538 tors. eta vs tors. theta energy: -131.904 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. 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: -1372.240443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.240443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.710887 (E_RNA) where: Base-Base interactions energy: -973.666 where: short stacking energy: -429.450 Base-Backbone interact. energy: 2.765 local terms energy: -401.809230 where: bonds (distance) C4'-P energy: -66.240 bonds (distance) P-C4' energy: -77.861 flat angles C4'-P-C4' energy: -80.911 flat angles P-C4'-P energy: -52.932 tors. eta vs tors. theta energy: -123.865 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1354.866429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.866429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.270227 (E_RNA) where: Base-Base interactions energy: -965.465 where: short stacking energy: -426.029 Base-Backbone interact. energy: 0.257 local terms energy: -390.061794 where: bonds (distance) C4'-P energy: -66.684 bonds (distance) P-C4' energy: -68.706 flat angles C4'-P-C4' energy: -85.149 flat angles P-C4'-P energy: -46.467 tors. eta vs tors. theta energy: -123.055 Dist. restrs. and SS energy: 0.404 (S_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: 127 Temperature: 1.100000 Total energy: -1299.112338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.112338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.470025 (E_RNA) where: Base-Base interactions energy: -934.232 where: short stacking energy: -391.884 Base-Backbone interact. energy: -2.472 local terms energy: -362.765475 where: bonds (distance) C4'-P energy: -64.712 bonds (distance) P-C4' energy: -60.503 flat angles C4'-P-C4' energy: -79.676 flat angles P-C4'-P energy: -44.184 tors. eta vs tors. theta energy: -113.691 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1262.008142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.008142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.867577 (E_RNA) where: Base-Base interactions energy: -900.137 where: short stacking energy: -361.410 Base-Backbone interact. energy: -0.769 local terms energy: -361.961757 where: bonds (distance) C4'-P energy: -70.921 bonds (distance) P-C4' energy: -55.434 flat angles C4'-P-C4' energy: -77.603 flat angles P-C4'-P energy: -50.446 tors. eta vs tors. theta energy: -107.558 Dist. restrs. and SS energy: 0.859 (S_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: 127 Temperature: 1.200000 Total energy: -1194.462978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.462978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.362606 (E_RNA) where: Base-Base interactions energy: -829.403 where: short stacking energy: -342.828 Base-Backbone interact. energy: -0.925 local terms energy: -365.034288 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -82.750 flat angles C4'-P-C4' energy: -80.897 flat angles P-C4'-P energy: -45.153 tors. eta vs tors. theta energy: -105.324 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1111.085924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.085924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.669568 (E_RNA) where: Base-Base interactions energy: -781.575 where: short stacking energy: -305.624 Base-Backbone interact. energy: -0.155 local terms energy: -333.939015 where: bonds (distance) C4'-P energy: -58.152 bonds (distance) P-C4' energy: -71.254 flat angles C4'-P-C4' energy: -74.323 flat angles P-C4'-P energy: -52.237 tors. eta vs tors. theta energy: -77.973 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1006.931296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.931296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.788127 (E_RNA) where: Base-Base interactions energy: -713.712 where: short stacking energy: -313.890 Base-Backbone interact. energy: 1.799 local terms energy: -300.875748 where: bonds (distance) C4'-P energy: -54.570 bonds (distance) P-C4' energy: -60.551 flat angles C4'-P-C4' energy: -61.508 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -73.561 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -927.935809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.935809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.296924 (E_RNA) where: Base-Base interactions energy: -655.368 where: short stacking energy: -299.350 Base-Backbone interact. energy: 1.330 local terms energy: -279.258136 where: bonds (distance) C4'-P energy: -61.471 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -68.928 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -65.078 Dist. restrs. and SS energy: 5.361 (S_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: 128 Temperature: 0.900000 Total energy: -1451.555707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.555707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.193963 (E_RNA) where: Base-Base interactions energy: -1019.866 where: short stacking energy: -456.004 Base-Backbone interact. energy: -0.997 local terms energy: -431.331534 where: bonds (distance) C4'-P energy: -75.826 bonds (distance) P-C4' energy: -74.562 flat angles C4'-P-C4' energy: -85.558 flat angles P-C4'-P energy: -58.880 tors. eta vs tors. theta energy: -136.506 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1441.086173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.086173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.656540 (E_RNA) where: Base-Base interactions energy: -1030.328 where: short stacking energy: -438.193 Base-Backbone interact. energy: -1.038 local terms energy: -410.290985 where: bonds (distance) C4'-P energy: -64.996 bonds (distance) P-C4' energy: -74.998 flat angles C4'-P-C4' energy: -84.459 flat angles P-C4'-P energy: -57.079 tors. eta vs tors. theta energy: -128.759 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. 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: -1387.480694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.480694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.988636 (E_RNA) where: Base-Base interactions energy: -962.160 where: short stacking energy: -416.858 Base-Backbone interact. energy: -1.373 local terms energy: -424.455459 where: bonds (distance) C4'-P energy: -76.579 bonds (distance) P-C4' energy: -77.920 flat angles C4'-P-C4' energy: -90.882 flat angles P-C4'-P energy: -55.917 tors. eta vs tors. theta energy: -123.157 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1334.115516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.115516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.902646 (E_RNA) where: Base-Base interactions energy: -938.595 where: short stacking energy: -396.524 Base-Backbone interact. energy: -1.870 local terms energy: -394.437313 where: bonds (distance) C4'-P energy: -63.592 bonds (distance) P-C4' energy: -74.484 flat angles C4'-P-C4' energy: -85.486 flat angles P-C4'-P energy: -57.450 tors. eta vs tors. theta energy: -113.426 Dist. restrs. and SS energy: 0.787 (S_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: 128 Temperature: 1.100000 Total energy: -1302.934880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.934880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.283039 (E_RNA) where: Base-Base interactions energy: -921.482 where: short stacking energy: -400.960 Base-Backbone interact. energy: -1.068 local terms energy: -381.732820 where: bonds (distance) C4'-P energy: -71.951 bonds (distance) P-C4' energy: -68.243 flat angles C4'-P-C4' energy: -89.205 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -116.230 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1274.932697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.932697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.263564 (E_RNA) where: Base-Base interactions energy: -897.055 where: short stacking energy: -377.087 Base-Backbone interact. energy: -1.436 local terms energy: -376.772725 where: bonds (distance) C4'-P energy: -61.895 bonds (distance) P-C4' energy: -66.516 flat angles C4'-P-C4' energy: -86.407 flat angles P-C4'-P energy: -48.521 tors. eta vs tors. theta energy: -113.434 Dist. restrs. and SS energy: 0.331 (S_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: 128 Temperature: 1.200000 Total energy: -1209.110502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.110502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.954085 (E_RNA) where: Base-Base interactions energy: -861.670 where: short stacking energy: -368.831 Base-Backbone interact. energy: -0.927 local terms energy: -347.356694 where: bonds (distance) C4'-P energy: -68.843 bonds (distance) P-C4' energy: -63.403 flat angles C4'-P-C4' energy: -73.472 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -104.228 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1129.646438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.646438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.866944 (E_RNA) where: Base-Base interactions energy: -811.281 where: short stacking energy: -329.932 Base-Backbone interact. energy: 0.895 local terms energy: -321.481103 where: bonds (distance) C4'-P energy: -64.466 bonds (distance) P-C4' energy: -59.624 flat angles C4'-P-C4' energy: -64.393 flat angles P-C4'-P energy: -46.887 tors. eta vs tors. theta energy: -86.110 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1025.450258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.450258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.150693 (E_RNA) where: Base-Base interactions energy: -715.582 where: short stacking energy: -283.983 Base-Backbone interact. energy: 0.781 local terms energy: -315.349113 where: bonds (distance) C4'-P energy: -63.836 bonds (distance) P-C4' energy: -67.269 flat angles C4'-P-C4' energy: -67.317 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -79.353 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -939.163827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.163827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.722375 (E_RNA) where: Base-Base interactions energy: -663.510 where: short stacking energy: -265.848 Base-Backbone interact. energy: -0.720 local terms energy: -279.492353 where: bonds (distance) C4'-P energy: -67.063 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -78.405 Dist. restrs. and SS energy: 4.559 (S_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: 129 Temperature: 0.900000 Total energy: -1446.746466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.746466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.172657 (E_RNA) where: Base-Base interactions energy: -1024.073 where: short stacking energy: -451.804 Base-Backbone interact. energy: -1.223 local terms energy: -422.876002 where: bonds (distance) C4'-P energy: -70.463 bonds (distance) P-C4' energy: -66.380 flat angles C4'-P-C4' energy: -89.710 flat angles P-C4'-P energy: -63.994 tors. eta vs tors. theta energy: -132.330 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1445.017194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.017194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.653882 (E_RNA) where: Base-Base interactions energy: -1015.330 where: short stacking energy: -448.558 Base-Backbone interact. energy: -1.051 local terms energy: -429.273260 where: bonds (distance) C4'-P energy: -65.331 bonds (distance) P-C4' energy: -76.426 flat angles C4'-P-C4' energy: -95.715 flat angles P-C4'-P energy: -66.463 tors. eta vs tors. theta energy: -125.339 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. 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: -1340.545016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.545016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.815348 (E_RNA) where: Base-Base interactions energy: -959.771 where: short stacking energy: -413.721 Base-Backbone interact. energy: 2.685 local terms energy: -383.728746 where: bonds (distance) C4'-P energy: -63.638 bonds (distance) P-C4' energy: -60.632 flat angles C4'-P-C4' energy: -85.410 flat angles P-C4'-P energy: -51.631 tors. eta vs tors. theta energy: -122.418 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1345.666498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.666498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.429440 (E_RNA) where: Base-Base interactions energy: -954.835 where: short stacking energy: -426.777 Base-Backbone interact. energy: -1.923 local terms energy: -389.672012 where: bonds (distance) C4'-P energy: -66.660 bonds (distance) P-C4' energy: -65.695 flat angles C4'-P-C4' energy: -85.751 flat angles P-C4'-P energy: -50.621 tors. eta vs tors. theta energy: -120.946 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1309.038713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.038713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.107869 (E_RNA) where: Base-Base interactions energy: -936.686 where: short stacking energy: -398.876 Base-Backbone interact. energy: -0.998 local terms energy: -372.423843 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -76.858 flat angles C4'-P-C4' energy: -79.702 flat angles P-C4'-P energy: -45.989 tors. eta vs tors. theta energy: -120.726 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1284.696779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.696779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.383837 (E_RNA) where: Base-Base interactions energy: -897.624 where: short stacking energy: -366.242 Base-Backbone interact. energy: 0.431 local terms energy: -388.190240 where: bonds (distance) C4'-P energy: -63.935 bonds (distance) P-C4' energy: -65.701 flat angles C4'-P-C4' energy: -85.574 flat angles P-C4'-P energy: -59.574 tors. eta vs tors. theta energy: -113.406 Dist. restrs. and SS energy: 0.687 (S_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: 129 Temperature: 1.200000 Total energy: -1203.485303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.485303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.461901 (E_RNA) where: Base-Base interactions energy: -853.531 where: short stacking energy: -370.093 Base-Backbone interact. energy: -2.216 local terms energy: -348.715113 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -75.232 flat angles C4'-P-C4' energy: -82.754 flat angles P-C4'-P energy: -46.035 tors. eta vs tors. theta energy: -102.649 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1148.484389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.484389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.960017 (E_RNA) where: Base-Base interactions energy: -817.854 where: short stacking energy: -333.799 Base-Backbone interact. energy: -1.014 local terms energy: -331.092050 where: bonds (distance) C4'-P energy: -54.834 bonds (distance) P-C4' energy: -69.752 flat angles C4'-P-C4' energy: -69.272 flat angles P-C4'-P energy: -43.172 tors. eta vs tors. theta energy: -94.061 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1045.457471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.457471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.772914 (E_RNA) where: Base-Base interactions energy: -740.989 where: short stacking energy: -291.205 Base-Backbone interact. energy: 0.340 local terms energy: -307.123583 where: bonds (distance) C4'-P energy: -66.677 bonds (distance) P-C4' energy: -69.013 flat angles C4'-P-C4' energy: -66.629 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -71.349 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -956.930382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.930382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.755000 (E_RNA) where: Base-Base interactions energy: -678.949 where: short stacking energy: -283.869 Base-Backbone interact. energy: 4.203 local terms energy: -292.008600 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -68.972 flat angles C4'-P-C4' energy: -61.939 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -72.635 Dist. restrs. and SS energy: 9.825 (S_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: -1432.042080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.042080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.259430 (E_RNA) where: Base-Base interactions energy: -997.537 where: short stacking energy: -435.845 Base-Backbone interact. energy: -2.956 local terms energy: -431.766125 where: bonds (distance) C4'-P energy: -80.450 bonds (distance) P-C4' energy: -78.634 flat angles C4'-P-C4' energy: -79.263 flat angles P-C4'-P energy: -63.970 tors. eta vs tors. theta energy: -129.450 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1403.203804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.203804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.394286 (E_RNA) where: Base-Base interactions energy: -975.550 where: short stacking energy: -413.749 Base-Backbone interact. energy: -1.208 local terms energy: -426.636335 where: bonds (distance) C4'-P energy: -70.759 bonds (distance) P-C4' energy: -79.700 flat angles C4'-P-C4' energy: -88.789 flat angles P-C4'-P energy: -65.370 tors. eta vs tors. theta energy: -122.018 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1390.766583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.766583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.323825 (E_RNA) where: Base-Base interactions energy: -983.167 where: short stacking energy: -437.096 Base-Backbone interact. energy: -0.928 local terms energy: -407.228249 where: bonds (distance) C4'-P energy: -76.782 bonds (distance) P-C4' energy: -72.359 flat angles C4'-P-C4' energy: -83.964 flat angles P-C4'-P energy: -49.605 tors. eta vs tors. theta energy: -124.518 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1328.676807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.676807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.553640 (E_RNA) where: Base-Base interactions energy: -929.308 where: short stacking energy: -416.053 Base-Backbone interact. energy: -1.369 local terms energy: -398.876630 where: bonds (distance) C4'-P energy: -66.136 bonds (distance) P-C4' energy: -78.008 flat angles C4'-P-C4' energy: -83.439 flat angles P-C4'-P energy: -52.578 tors. eta vs tors. theta energy: -118.716 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1294.736706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.736706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.867041 (E_RNA) where: Base-Base interactions energy: -925.832 where: short stacking energy: -393.125 Base-Backbone interact. energy: -1.051 local terms energy: -368.984338 where: bonds (distance) C4'-P energy: -60.723 bonds (distance) P-C4' energy: -67.195 flat angles C4'-P-C4' energy: -79.430 flat angles P-C4'-P energy: -52.310 tors. eta vs tors. theta energy: -109.326 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1267.186091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.186091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.689112 (E_RNA) where: Base-Base interactions energy: -894.139 where: short stacking energy: -371.392 Base-Backbone interact. energy: -2.343 local terms energy: -371.207958 where: bonds (distance) C4'-P energy: -69.532 bonds (distance) P-C4' energy: -62.860 flat angles C4'-P-C4' energy: -89.810 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -108.153 Dist. restrs. and SS energy: 0.503 (S_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: 130 Temperature: 1.200000 Total energy: -1195.548891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.548891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.853616 (E_RNA) where: Base-Base interactions energy: -839.069 where: short stacking energy: -340.519 Base-Backbone interact. energy: -1.090 local terms energy: -355.693780 where: bonds (distance) C4'-P energy: -63.830 bonds (distance) P-C4' energy: -66.160 flat angles C4'-P-C4' energy: -83.207 flat angles P-C4'-P energy: -50.224 tors. eta vs tors. theta energy: -92.273 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1129.473439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.473439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.680626 (E_RNA) where: Base-Base interactions energy: -807.323 where: short stacking energy: -332.750 Base-Backbone interact. energy: -0.737 local terms energy: -322.620593 where: bonds (distance) C4'-P energy: -58.686 bonds (distance) P-C4' energy: -64.320 flat angles C4'-P-C4' energy: -73.310 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -84.897 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1080.712874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.712874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.859293 (E_RNA) where: Base-Base interactions energy: -756.474 where: short stacking energy: -313.726 Base-Backbone interact. energy: 0.896 local terms energy: -326.281208 where: bonds (distance) C4'-P energy: -59.607 bonds (distance) P-C4' energy: -57.200 flat angles C4'-P-C4' energy: -73.765 flat angles P-C4'-P energy: -51.119 tors. eta vs tors. theta energy: -84.590 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -919.248587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.248587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.765890 (E_RNA) where: Base-Base interactions energy: -627.010 where: short stacking energy: -272.013 Base-Backbone interact. energy: 0.745 local terms energy: -300.501164 where: bonds (distance) C4'-P energy: -60.895 bonds (distance) P-C4' energy: -67.449 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -75.931 Dist. restrs. and SS energy: 7.517 (S_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: -1425.364205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.364205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.822831 (E_RNA) where: Base-Base interactions energy: -992.300 where: short stacking energy: -429.050 Base-Backbone interact. energy: -0.941 local terms energy: -432.581925 where: bonds (distance) C4'-P energy: -72.841 bonds (distance) P-C4' energy: -80.645 flat angles C4'-P-C4' energy: -86.144 flat angles P-C4'-P energy: -69.059 tors. eta vs tors. theta energy: -123.893 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1414.936940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.936940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.668496 (E_RNA) where: Base-Base interactions energy: -993.456 where: short stacking energy: -420.436 Base-Backbone interact. energy: -1.920 local terms energy: -420.292815 where: bonds (distance) C4'-P energy: -75.178 bonds (distance) P-C4' energy: -73.123 flat angles C4'-P-C4' energy: -85.845 flat angles P-C4'-P energy: -65.339 tors. eta vs tors. theta energy: -120.808 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1359.733867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.733867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.389621 (E_RNA) where: Base-Base interactions energy: -950.235 where: short stacking energy: -403.859 Base-Backbone interact. energy: -2.130 local terms energy: -408.025048 where: bonds (distance) C4'-P energy: -73.913 bonds (distance) P-C4' energy: -66.759 flat angles C4'-P-C4' energy: -88.153 flat angles P-C4'-P energy: -58.656 tors. eta vs tors. theta energy: -120.544 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1371.511934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.511934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.120021 (E_RNA) where: Base-Base interactions energy: -982.923 where: short stacking energy: -434.079 Base-Backbone interact. energy: -0.874 local terms energy: -388.323372 where: bonds (distance) C4'-P energy: -71.386 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -85.532 flat angles P-C4'-P energy: -57.964 tors. eta vs tors. theta energy: -122.367 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1298.332978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.332978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.179244 (E_RNA) where: Base-Base interactions energy: -899.092 where: short stacking energy: -367.508 Base-Backbone interact. energy: -2.946 local terms energy: -397.141211 where: bonds (distance) C4'-P energy: -80.424 bonds (distance) P-C4' energy: -70.378 flat angles C4'-P-C4' energy: -79.870 flat angles P-C4'-P energy: -58.145 tors. eta vs tors. theta energy: -108.324 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1266.332747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.332747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.485259 (E_RNA) where: Base-Base interactions energy: -915.404 where: short stacking energy: -377.107 Base-Backbone interact. energy: -1.428 local terms energy: -350.653357 where: bonds (distance) C4'-P energy: -71.191 bonds (distance) P-C4' energy: -65.429 flat angles C4'-P-C4' energy: -68.746 flat angles P-C4'-P energy: -41.670 tors. eta vs tors. theta energy: -103.617 Dist. restrs. and SS energy: 1.153 (S_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: 131 Temperature: 1.200000 Total energy: -1177.736313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.736313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.848530 (E_RNA) where: Base-Base interactions energy: -820.572 where: short stacking energy: -339.213 Base-Backbone interact. energy: -1.816 local terms energy: -356.460609 where: bonds (distance) C4'-P energy: -56.591 bonds (distance) P-C4' energy: -74.660 flat angles C4'-P-C4' energy: -81.040 flat angles P-C4'-P energy: -44.641 tors. eta vs tors. theta energy: -99.529 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1107.077438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.077438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.065460 (E_RNA) where: Base-Base interactions energy: -777.923 where: short stacking energy: -316.453 Base-Backbone interact. energy: -2.197 local terms energy: -327.945897 where: bonds (distance) C4'-P energy: -56.947 bonds (distance) P-C4' energy: -65.921 flat angles C4'-P-C4' energy: -73.535 flat angles P-C4'-P energy: -49.761 tors. eta vs tors. theta energy: -81.782 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1089.777906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.777906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.606058 (E_RNA) where: Base-Base interactions energy: -772.680 where: short stacking energy: -319.245 Base-Backbone interact. energy: -1.845 local terms energy: -316.080805 where: bonds (distance) C4'-P energy: -67.062 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -66.372 flat angles P-C4'-P energy: -47.927 tors. eta vs tors. theta energy: -83.783 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -980.559436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.559436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.224710 (E_RNA) where: Base-Base interactions energy: -680.602 where: short stacking energy: -286.469 Base-Backbone interact. energy: -0.509 local terms energy: -301.113402 where: bonds (distance) C4'-P energy: -57.196 bonds (distance) P-C4' energy: -63.526 flat angles C4'-P-C4' energy: -69.538 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -70.770 Dist. restrs. and SS energy: 1.665 (S_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: -1434.676059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.676059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.858003 (E_RNA) where: Base-Base interactions energy: -1026.680 where: short stacking energy: -439.078 Base-Backbone interact. energy: -0.526 local terms energy: -407.652072 where: bonds (distance) C4'-P energy: -62.835 bonds (distance) P-C4' energy: -76.957 flat angles C4'-P-C4' energy: -82.009 flat angles P-C4'-P energy: -55.295 tors. eta vs tors. theta energy: -130.556 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1429.132421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.132421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.403342 (E_RNA) where: Base-Base interactions energy: -1009.465 where: short stacking energy: -437.290 Base-Backbone interact. energy: -0.673 local terms energy: -419.265076 where: bonds (distance) C4'-P energy: -69.105 bonds (distance) P-C4' energy: -80.118 flat angles C4'-P-C4' energy: -83.935 flat angles P-C4'-P energy: -65.463 tors. eta vs tors. theta energy: -120.645 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1356.380927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.380927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.435861 (E_RNA) where: Base-Base interactions energy: -963.066 where: short stacking energy: -427.780 Base-Backbone interact. energy: 0.688 local terms energy: -394.057761 where: bonds (distance) C4'-P energy: -68.500 bonds (distance) P-C4' energy: -60.592 flat angles C4'-P-C4' energy: -80.468 flat angles P-C4'-P energy: -62.000 tors. eta vs tors. theta energy: -122.499 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1347.343384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.343384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.578061 (E_RNA) where: Base-Base interactions energy: -943.111 where: short stacking energy: -396.199 Base-Backbone interact. energy: -0.732 local terms energy: -405.734506 where: bonds (distance) C4'-P energy: -77.512 bonds (distance) P-C4' energy: -76.065 flat angles C4'-P-C4' energy: -75.212 flat angles P-C4'-P energy: -62.390 tors. eta vs tors. theta energy: -114.556 Dist. restrs. and SS energy: 2.235 (S_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: 132 Temperature: 1.100000 Total energy: -1268.997026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.997026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.860481 (E_RNA) where: Base-Base interactions energy: -884.259 where: short stacking energy: -374.799 Base-Backbone interact. energy: -0.222 local terms energy: -385.378917 where: bonds (distance) C4'-P energy: -64.058 bonds (distance) P-C4' energy: -77.075 flat angles C4'-P-C4' energy: -84.623 flat angles P-C4'-P energy: -51.729 tors. eta vs tors. theta energy: -107.894 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1248.518802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.518802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.383421 (E_RNA) where: Base-Base interactions energy: -908.577 where: short stacking energy: -376.415 Base-Backbone interact. energy: -1.970 local terms energy: -338.836448 where: bonds (distance) C4'-P energy: -55.282 bonds (distance) P-C4' energy: -59.110 flat angles C4'-P-C4' energy: -70.859 flat angles P-C4'-P energy: -47.842 tors. eta vs tors. theta energy: -105.744 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1166.680245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.680245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.424099 (E_RNA) where: Base-Base interactions energy: -824.602 where: short stacking energy: -352.530 Base-Backbone interact. energy: -1.398 local terms energy: -342.424317 where: bonds (distance) C4'-P energy: -64.755 bonds (distance) P-C4' energy: -60.966 flat angles C4'-P-C4' energy: -75.610 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -102.867 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1112.306296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.306296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.084834 (E_RNA) where: Base-Base interactions energy: -758.932 where: short stacking energy: -317.956 Base-Backbone interact. energy: -1.513 local terms energy: -352.639262 where: bonds (distance) C4'-P energy: -73.772 bonds (distance) P-C4' energy: -78.184 flat angles C4'-P-C4' energy: -74.526 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -85.581 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1097.379488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.379488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.192434 (E_RNA) where: Base-Base interactions energy: -759.409 where: short stacking energy: -306.873 Base-Backbone interact. energy: -0.311 local terms energy: -338.472466 where: bonds (distance) C4'-P energy: -54.145 bonds (distance) P-C4' energy: -73.752 flat angles C4'-P-C4' energy: -74.760 flat angles P-C4'-P energy: -49.604 tors. eta vs tors. theta energy: -86.212 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -923.746653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.746653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.522689 (E_RNA) where: Base-Base interactions energy: -658.052 where: short stacking energy: -258.703 Base-Backbone interact. energy: -1.344 local terms energy: -275.127251 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -64.092 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -64.104 Dist. restrs. and SS energy: 10.776 (S_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: -1433.559014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.559014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.850843 (E_RNA) where: Base-Base interactions energy: -998.084 where: short stacking energy: -423.734 Base-Backbone interact. energy: -1.352 local terms energy: -434.415345 where: bonds (distance) C4'-P energy: -73.306 bonds (distance) P-C4' energy: -82.507 flat angles C4'-P-C4' energy: -95.515 flat angles P-C4'-P energy: -57.330 tors. eta vs tors. theta energy: -125.758 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1409.221021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.221021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.446320 (E_RNA) where: Base-Base interactions energy: -973.619 where: short stacking energy: -416.663 Base-Backbone interact. energy: -2.443 local terms energy: -433.383603 where: bonds (distance) C4'-P energy: -80.065 bonds (distance) P-C4' energy: -81.054 flat angles C4'-P-C4' energy: -87.388 flat angles P-C4'-P energy: -62.376 tors. eta vs tors. theta energy: -122.499 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1399.040548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.040548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.562934 (E_RNA) where: Base-Base interactions energy: -988.152 where: short stacking energy: -434.990 Base-Backbone interact. energy: -1.556 local terms energy: -409.855252 where: bonds (distance) C4'-P energy: -65.647 bonds (distance) P-C4' energy: -64.938 flat angles C4'-P-C4' energy: -85.746 flat angles P-C4'-P energy: -59.314 tors. eta vs tors. theta energy: -134.210 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1312.747961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.747961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.785273 (E_RNA) where: Base-Base interactions energy: -924.653 where: short stacking energy: -391.295 Base-Backbone interact. energy: 0.482 local terms energy: -389.614276 where: bonds (distance) C4'-P energy: -71.555 bonds (distance) P-C4' energy: -73.391 flat angles C4'-P-C4' energy: -84.839 flat angles P-C4'-P energy: -52.165 tors. eta vs tors. theta energy: -107.664 Dist. restrs. and SS energy: 1.037 (S_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: 133 Temperature: 1.100000 Total energy: -1282.735784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.735784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.100587 (E_RNA) where: Base-Base interactions energy: -901.950 where: short stacking energy: -383.559 Base-Backbone interact. energy: -1.681 local terms energy: -380.469372 where: bonds (distance) C4'-P energy: -63.566 bonds (distance) P-C4' energy: -69.876 flat angles C4'-P-C4' energy: -83.590 flat angles P-C4'-P energy: -52.237 tors. eta vs tors. theta energy: -111.199 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1284.414794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.414794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.194231 (E_RNA) where: Base-Base interactions energy: -897.258 where: short stacking energy: -384.573 Base-Backbone interact. energy: 2.201 local terms energy: -390.137090 where: bonds (distance) C4'-P energy: -68.761 bonds (distance) P-C4' energy: -74.117 flat angles C4'-P-C4' energy: -84.969 flat angles P-C4'-P energy: -57.271 tors. eta vs tors. theta energy: -105.020 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1205.134370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.134370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.116626 (E_RNA) where: Base-Base interactions energy: -858.429 where: short stacking energy: -369.547 Base-Backbone interact. energy: -0.392 local terms energy: -347.295599 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -61.793 flat angles C4'-P-C4' energy: -70.892 flat angles P-C4'-P energy: -49.187 tors. eta vs tors. theta energy: -108.087 Dist. restrs. and SS energy: 0.982 (S_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: 133 Temperature: 1.250000 Total energy: -1095.188002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.188002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.066203 (E_RNA) where: Base-Base interactions energy: -760.964 where: short stacking energy: -313.899 Base-Backbone interact. energy: 1.846 local terms energy: -336.948079 where: bonds (distance) C4'-P energy: -58.329 bonds (distance) P-C4' energy: -65.614 flat angles C4'-P-C4' energy: -77.543 flat angles P-C4'-P energy: -51.084 tors. eta vs tors. theta energy: -84.379 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1074.022488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.022488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.025284 (E_RNA) where: Base-Base interactions energy: -789.051 where: short stacking energy: -329.508 Base-Backbone interact. energy: -1.042 local terms energy: -284.931473 where: bonds (distance) C4'-P energy: -56.697 bonds (distance) P-C4' energy: -62.329 flat angles C4'-P-C4' energy: -61.384 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -74.552 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -928.079736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.079736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.783867 (E_RNA) where: Base-Base interactions energy: -638.494 where: short stacking energy: -263.936 Base-Backbone interact. energy: -4.303 local terms energy: -289.986526 where: bonds (distance) C4'-P energy: -57.921 bonds (distance) P-C4' energy: -64.464 flat angles C4'-P-C4' energy: -73.245 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -66.055 Dist. restrs. and SS energy: 4.704 (S_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: -1428.577952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.577952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.893932 (E_RNA) where: Base-Base interactions energy: -1016.040 where: short stacking energy: -443.382 Base-Backbone interact. energy: -1.163 local terms energy: -412.691045 where: bonds (distance) C4'-P energy: -68.460 bonds (distance) P-C4' energy: -65.217 flat angles C4'-P-C4' energy: -89.556 flat angles P-C4'-P energy: -62.323 tors. eta vs tors. theta energy: -127.136 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1423.618508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.618508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.754023 (E_RNA) where: Base-Base interactions energy: -1010.005 where: short stacking energy: -428.994 Base-Backbone interact. energy: -2.235 local terms energy: -412.514104 where: bonds (distance) C4'-P energy: -70.034 bonds (distance) P-C4' energy: -75.466 flat angles C4'-P-C4' energy: -84.869 flat angles P-C4'-P energy: -59.991 tors. eta vs tors. theta energy: -122.154 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1377.701975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.701975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.283796 (E_RNA) where: Base-Base interactions energy: -961.749 where: short stacking energy: -412.421 Base-Backbone interact. energy: -0.192 local terms energy: -416.342557 where: bonds (distance) C4'-P energy: -76.264 bonds (distance) P-C4' energy: -79.349 flat angles C4'-P-C4' energy: -82.845 flat angles P-C4'-P energy: -56.651 tors. eta vs tors. theta energy: -121.233 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1337.006117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.006117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.639347 (E_RNA) where: Base-Base interactions energy: -953.516 where: short stacking energy: -402.222 Base-Backbone interact. energy: -1.207 local terms energy: -383.915515 where: bonds (distance) C4'-P energy: -51.559 bonds (distance) P-C4' energy: -77.135 flat angles C4'-P-C4' energy: -85.379 flat angles P-C4'-P energy: -48.585 tors. eta vs tors. theta energy: -121.257 Dist. restrs. and SS energy: 1.633 (S_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: 134 Temperature: 1.100000 Total energy: -1280.360212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.360212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.939106 (E_RNA) where: Base-Base interactions energy: -915.414 where: short stacking energy: -395.945 Base-Backbone interact. energy: -0.735 local terms energy: -365.789883 where: bonds (distance) C4'-P energy: -58.604 bonds (distance) P-C4' energy: -58.210 flat angles C4'-P-C4' energy: -83.586 flat angles P-C4'-P energy: -52.111 tors. eta vs tors. theta energy: -113.278 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1270.537210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.537210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.125085 (E_RNA) where: Base-Base interactions energy: -899.859 where: short stacking energy: -370.492 Base-Backbone interact. energy: -1.338 local terms energy: -369.928255 where: bonds (distance) C4'-P energy: -62.605 bonds (distance) P-C4' energy: -67.348 flat angles C4'-P-C4' energy: -72.856 flat angles P-C4'-P energy: -59.143 tors. eta vs tors. theta energy: -107.977 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1227.471351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.471351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.904625 (E_RNA) where: Base-Base interactions energy: -851.820 where: short stacking energy: -375.417 Base-Backbone interact. energy: -0.731 local terms energy: -375.353268 where: bonds (distance) C4'-P energy: -67.931 bonds (distance) P-C4' energy: -60.757 flat angles C4'-P-C4' energy: -85.001 flat angles P-C4'-P energy: -52.321 tors. eta vs tors. theta energy: -109.343 Dist. restrs. and SS energy: 0.433 (S_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: 134 Temperature: 1.250000 Total energy: -1134.605435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.605435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.376181 (E_RNA) where: Base-Base interactions energy: -807.519 where: short stacking energy: -328.476 Base-Backbone interact. energy: -1.257 local terms energy: -326.600051 where: bonds (distance) C4'-P energy: -60.484 bonds (distance) P-C4' energy: -61.884 flat angles C4'-P-C4' energy: -70.307 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -95.800 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1085.235672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.235672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.680357 (E_RNA) where: Base-Base interactions energy: -766.167 where: short stacking energy: -318.071 Base-Backbone interact. energy: -0.613 local terms energy: -320.900458 where: bonds (distance) C4'-P energy: -60.090 bonds (distance) P-C4' energy: -65.951 flat angles C4'-P-C4' energy: -64.137 flat angles P-C4'-P energy: -43.581 tors. eta vs tors. theta energy: -87.141 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -941.986622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.986622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.528664 (E_RNA) where: Base-Base interactions energy: -646.106 where: short stacking energy: -284.782 Base-Backbone interact. energy: 0.812 local terms energy: -303.234395 where: bonds (distance) C4'-P energy: -56.287 bonds (distance) P-C4' energy: -75.989 flat angles C4'-P-C4' energy: -66.022 flat angles P-C4'-P energy: -43.761 tors. eta vs tors. theta energy: -61.175 Dist. restrs. and SS energy: 6.542 (S_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: -1434.681238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.681238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.207085 (E_RNA) where: Base-Base interactions energy: -1016.796 where: short stacking energy: -432.050 Base-Backbone interact. energy: 1.212 local terms energy: -419.623220 where: bonds (distance) C4'-P energy: -73.904 bonds (distance) P-C4' energy: -81.395 flat angles C4'-P-C4' energy: -86.115 flat angles P-C4'-P energy: -56.295 tors. eta vs tors. theta energy: -121.914 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1416.247725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.247725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.028999 (E_RNA) where: Base-Base interactions energy: -1007.806 where: short stacking energy: -427.890 Base-Backbone interact. energy: -1.222 local terms energy: -408.001939 where: bonds (distance) C4'-P energy: -71.086 bonds (distance) P-C4' energy: -68.110 flat angles C4'-P-C4' energy: -83.838 flat angles P-C4'-P energy: -58.086 tors. eta vs tors. theta energy: -126.882 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1358.722868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.722868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.012006 (E_RNA) where: Base-Base interactions energy: -953.343 where: short stacking energy: -426.541 Base-Backbone interact. energy: 1.611 local terms energy: -407.280491 where: bonds (distance) C4'-P energy: -77.523 bonds (distance) P-C4' energy: -70.627 flat angles C4'-P-C4' energy: -91.351 flat angles P-C4'-P energy: -56.395 tors. eta vs tors. theta energy: -111.385 Dist. restrs. and SS energy: 0.289 (S_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: 135 Temperature: 1.050000 Total energy: -1319.048635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.048635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.622710 (E_RNA) where: Base-Base interactions energy: -942.502 where: short stacking energy: -391.955 Base-Backbone interact. energy: -0.210 local terms energy: -377.910199 where: bonds (distance) C4'-P energy: -60.749 bonds (distance) P-C4' energy: -79.504 flat angles C4'-P-C4' energy: -70.163 flat angles P-C4'-P energy: -58.952 tors. eta vs tors. theta energy: -108.542 Dist. restrs. and SS energy: 1.574 (S_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: 135 Temperature: 1.100000 Total energy: -1285.484669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.484669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.817840 (E_RNA) where: Base-Base interactions energy: -900.398 where: short stacking energy: -383.826 Base-Backbone interact. energy: 3.798 local terms energy: -390.218401 where: bonds (distance) C4'-P energy: -67.692 bonds (distance) P-C4' energy: -80.049 flat angles C4'-P-C4' energy: -79.303 flat angles P-C4'-P energy: -50.379 tors. eta vs tors. theta energy: -112.796 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1290.501921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.501921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.372322 (E_RNA) where: Base-Base interactions energy: -902.287 where: short stacking energy: -381.208 Base-Backbone interact. energy: 4.120 local terms energy: -393.204943 where: bonds (distance) C4'-P energy: -77.946 bonds (distance) P-C4' energy: -80.896 flat angles C4'-P-C4' energy: -78.912 flat angles P-C4'-P energy: -49.503 tors. eta vs tors. theta energy: -105.947 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1219.146116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.146116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.253687 (E_RNA) where: Base-Base interactions energy: -863.913 where: short stacking energy: -372.262 Base-Backbone interact. energy: -0.865 local terms energy: -355.476094 where: bonds (distance) C4'-P energy: -67.583 bonds (distance) P-C4' energy: -61.970 flat angles C4'-P-C4' energy: -78.187 flat angles P-C4'-P energy: -47.605 tors. eta vs tors. theta energy: -100.131 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1097.704961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.704961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.765780 (E_RNA) where: Base-Base interactions energy: -756.909 where: short stacking energy: -306.933 Base-Backbone interact. energy: -0.505 local terms energy: -341.351865 where: bonds (distance) C4'-P energy: -57.567 bonds (distance) P-C4' energy: -67.135 flat angles C4'-P-C4' energy: -71.502 flat angles P-C4'-P energy: -57.964 tors. eta vs tors. theta energy: -87.184 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1118.180712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.180712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.883191 (E_RNA) where: Base-Base interactions energy: -788.980 where: short stacking energy: -329.732 Base-Backbone interact. energy: -1.686 local terms energy: -328.217923 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -60.038 flat angles C4'-P-C4' energy: -75.553 flat angles P-C4'-P energy: -40.397 tors. eta vs tors. theta energy: -94.923 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -921.396701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.396701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.950240 (E_RNA) where: Base-Base interactions energy: -650.723 where: short stacking energy: -269.046 Base-Backbone interact. energy: 2.297 local terms energy: -282.524655 where: bonds (distance) C4'-P energy: -62.402 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -75.852 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -62.678 Dist. restrs. and SS energy: 9.554 (S_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: 136 Temperature: 0.900000 Total energy: -1444.792520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.792520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.394350 (E_RNA) where: Base-Base interactions energy: -1007.152 where: short stacking energy: -433.644 Base-Backbone interact. energy: -1.699 local terms energy: -436.544251 where: bonds (distance) C4'-P energy: -74.736 bonds (distance) P-C4' energy: -81.089 flat angles C4'-P-C4' energy: -89.481 flat angles P-C4'-P energy: -63.766 tors. eta vs tors. theta energy: -127.472 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1433.620512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.620512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.508785 (E_RNA) where: Base-Base interactions energy: -1007.843 where: short stacking energy: -426.623 Base-Backbone interact. energy: -0.845 local terms energy: -425.820109 where: bonds (distance) C4'-P energy: -76.943 bonds (distance) P-C4' energy: -80.611 flat angles C4'-P-C4' energy: -82.176 flat angles P-C4'-P energy: -62.553 tors. eta vs tors. theta energy: -123.537 Dist. restrs. and SS energy: 0.888 (S_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: 136 Temperature: 1.000000 Total energy: -1338.114853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.114853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.052147 (E_RNA) where: Base-Base interactions energy: -942.131 where: short stacking energy: -395.783 Base-Backbone interact. energy: -0.030 local terms energy: -397.890915 where: bonds (distance) C4'-P energy: -76.561 bonds (distance) P-C4' energy: -68.787 flat angles C4'-P-C4' energy: -85.679 flat angles P-C4'-P energy: -56.099 tors. eta vs tors. theta energy: -110.765 Dist. restrs. and SS energy: 1.937 (S_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: -1349.070966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.070966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.694654 (E_RNA) where: Base-Base interactions energy: -966.674 where: short stacking energy: -405.023 Base-Backbone interact. energy: 0.070 local terms energy: -383.089871 where: bonds (distance) C4'-P energy: -69.978 bonds (distance) P-C4' energy: -64.278 flat angles C4'-P-C4' energy: -74.351 flat angles P-C4'-P energy: -53.844 tors. eta vs tors. theta energy: -120.639 Dist. restrs. and SS energy: 0.624 (S_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: 136 Temperature: 1.100000 Total energy: -1279.313806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.313806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.037417 (E_RNA) where: Base-Base interactions energy: -921.211 where: short stacking energy: -388.907 Base-Backbone interact. energy: -1.180 local terms energy: -357.646454 where: bonds (distance) C4'-P energy: -54.482 bonds (distance) P-C4' energy: -73.683 flat angles C4'-P-C4' energy: -81.195 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -112.026 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1302.077872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.077872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.576300 (E_RNA) where: Base-Base interactions energy: -900.753 where: short stacking energy: -388.644 Base-Backbone interact. energy: -1.078 local terms energy: -400.745600 where: bonds (distance) C4'-P energy: -65.903 bonds (distance) P-C4' energy: -82.190 flat angles C4'-P-C4' energy: -77.096 flat angles P-C4'-P energy: -58.526 tors. eta vs tors. theta energy: -117.030 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1205.868137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.868137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.480180 (E_RNA) where: Base-Base interactions energy: -851.313 where: short stacking energy: -363.183 Base-Backbone interact. energy: -1.531 local terms energy: -353.635785 where: bonds (distance) C4'-P energy: -55.080 bonds (distance) P-C4' energy: -58.061 flat angles C4'-P-C4' energy: -86.606 flat angles P-C4'-P energy: -47.190 tors. eta vs tors. theta energy: -106.698 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1120.383114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.383114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.169066 (E_RNA) where: Base-Base interactions energy: -799.921 where: short stacking energy: -331.605 Base-Backbone interact. energy: 0.424 local terms energy: -324.672498 where: bonds (distance) C4'-P energy: -62.365 bonds (distance) P-C4' energy: -73.051 flat angles C4'-P-C4' energy: -63.619 flat angles P-C4'-P energy: -41.084 tors. eta vs tors. theta energy: -84.554 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1087.809860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.809860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.627498 (E_RNA) where: Base-Base interactions energy: -774.309 where: short stacking energy: -318.007 Base-Backbone interact. energy: -0.761 local terms energy: -313.557205 where: bonds (distance) C4'-P energy: -65.757 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -65.927 flat angles P-C4'-P energy: -48.675 tors. eta vs tors. theta energy: -79.963 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -933.137795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.137795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.041883 (E_RNA) where: Base-Base interactions energy: -676.108 where: short stacking energy: -284.078 Base-Backbone interact. energy: -1.183 local terms energy: -264.750884 where: bonds (distance) C4'-P energy: -57.337 bonds (distance) P-C4' energy: -52.697 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -62.099 Dist. restrs. and SS energy: 8.904 (S_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: 137 Temperature: 0.900000 Total energy: -1450.666289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.666289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.110591 (E_RNA) where: Base-Base interactions energy: -1008.548 where: short stacking energy: -434.866 Base-Backbone interact. energy: -2.138 local terms energy: -440.424654 where: bonds (distance) C4'-P energy: -80.175 bonds (distance) P-C4' energy: -76.720 flat angles C4'-P-C4' energy: -97.931 flat angles P-C4'-P energy: -60.978 tors. eta vs tors. theta energy: -124.621 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1414.963517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.963517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.205075 (E_RNA) where: Base-Base interactions energy: -1014.212 where: short stacking energy: -421.641 Base-Backbone interact. energy: -1.013 local terms energy: -400.979372 where: bonds (distance) C4'-P energy: -71.815 bonds (distance) P-C4' energy: -69.202 flat angles C4'-P-C4' energy: -82.908 flat angles P-C4'-P energy: -60.542 tors. eta vs tors. theta energy: -116.512 Dist. restrs. and SS energy: 1.242 (S_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: 137 Temperature: 1.000000 Total energy: -1330.005550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.005550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.371919 (E_RNA) where: Base-Base interactions energy: -940.327 where: short stacking energy: -396.313 Base-Backbone interact. energy: -0.141 local terms energy: -390.904094 where: bonds (distance) C4'-P energy: -73.925 bonds (distance) P-C4' energy: -74.019 flat angles C4'-P-C4' energy: -81.124 flat angles P-C4'-P energy: -49.328 tors. eta vs tors. theta energy: -112.508 Dist. restrs. and SS energy: 1.366 (S_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: -1331.371000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.371000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.835506 (E_RNA) where: Base-Base interactions energy: -937.307 where: short stacking energy: -393.971 Base-Backbone interact. energy: 4.594 local terms energy: -399.122259 where: bonds (distance) C4'-P energy: -70.941 bonds (distance) P-C4' energy: -71.669 flat angles C4'-P-C4' energy: -85.415 flat angles P-C4'-P energy: -53.956 tors. eta vs tors. theta energy: -117.141 Dist. restrs. and SS energy: 0.465 (S_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: 137 Temperature: 1.100000 Total energy: -1319.161368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.161368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.533422 (E_RNA) where: Base-Base interactions energy: -952.240 where: short stacking energy: -392.293 Base-Backbone interact. energy: -0.676 local terms energy: -366.617866 where: bonds (distance) C4'-P energy: -55.328 bonds (distance) P-C4' energy: -64.515 flat angles C4'-P-C4' energy: -79.082 flat angles P-C4'-P energy: -55.757 tors. eta vs tors. theta energy: -111.936 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1277.079125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.079125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.542817 (E_RNA) where: Base-Base interactions energy: -901.575 where: short stacking energy: -376.894 Base-Backbone interact. energy: 1.208 local terms energy: -378.176062 where: bonds (distance) C4'-P energy: -65.258 bonds (distance) P-C4' energy: -65.203 flat angles C4'-P-C4' energy: -80.359 flat angles P-C4'-P energy: -53.396 tors. eta vs tors. theta energy: -113.961 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1210.030329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.030329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.021558 (E_RNA) where: Base-Base interactions energy: -863.939 where: short stacking energy: -354.962 Base-Backbone interact. energy: -0.727 local terms energy: -346.355750 where: bonds (distance) C4'-P energy: -58.064 bonds (distance) P-C4' energy: -60.691 flat angles C4'-P-C4' energy: -76.345 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -106.991 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1068.645328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.645328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.457358 (E_RNA) where: Base-Base interactions energy: -765.808 where: short stacking energy: -299.978 Base-Backbone interact. energy: 2.631 local terms energy: -306.280459 where: bonds (distance) C4'-P energy: -54.958 bonds (distance) P-C4' energy: -55.759 flat angles C4'-P-C4' energy: -67.514 flat angles P-C4'-P energy: -51.203 tors. eta vs tors. theta energy: -76.847 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1092.095793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.095793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.208000 (E_RNA) where: Base-Base interactions energy: -764.377 where: short stacking energy: -306.322 Base-Backbone interact. energy: -2.339 local terms energy: -326.492690 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -67.495 flat angles C4'-P-C4' energy: -78.405 flat angles P-C4'-P energy: -42.049 tors. eta vs tors. theta energy: -86.957 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -941.322316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.322316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.964702 (E_RNA) where: Base-Base interactions energy: -673.505 where: short stacking energy: -292.271 Base-Backbone interact. energy: 2.280 local terms energy: -277.739728 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -62.056 flat angles P-C4'-P energy: -39.232 tors. eta vs tors. theta energy: -71.768 Dist. restrs. and SS energy: 7.642 (S_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: -1443.186990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.186990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.899367 (E_RNA) where: Base-Base interactions energy: -999.365 where: short stacking energy: -429.599 Base-Backbone interact. energy: -0.260 local terms energy: -444.274336 where: bonds (distance) C4'-P energy: -73.838 bonds (distance) P-C4' energy: -77.273 flat angles C4'-P-C4' energy: -94.534 flat angles P-C4'-P energy: -72.735 tors. eta vs tors. theta energy: -125.894 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1397.902221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.902221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.140519 (E_RNA) where: Base-Base interactions energy: -992.565 where: short stacking energy: -405.001 Base-Backbone interact. energy: -2.742 local terms energy: -402.832712 where: bonds (distance) C4'-P energy: -79.922 bonds (distance) P-C4' energy: -72.969 flat angles C4'-P-C4' energy: -80.297 flat angles P-C4'-P energy: -55.195 tors. eta vs tors. theta energy: -114.449 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1373.940476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.940476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.501909 (E_RNA) where: Base-Base interactions energy: -973.198 where: short stacking energy: -426.750 Base-Backbone interact. energy: -1.067 local terms energy: -400.236993 where: bonds (distance) C4'-P energy: -74.539 bonds (distance) P-C4' energy: -62.649 flat angles C4'-P-C4' energy: -83.491 flat angles P-C4'-P energy: -56.129 tors. eta vs tors. theta energy: -123.428 Dist. restrs. and SS energy: 0.561 (S_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: 138 Temperature: 1.050000 Total energy: -1325.018605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.018605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.063001 (E_RNA) where: Base-Base interactions energy: -949.241 where: short stacking energy: -386.094 Base-Backbone interact. energy: 0.781 local terms energy: -378.602996 where: bonds (distance) C4'-P energy: -65.315 bonds (distance) P-C4' energy: -67.834 flat angles C4'-P-C4' energy: -80.851 flat angles P-C4'-P energy: -56.953 tors. eta vs tors. theta energy: -107.649 Dist. restrs. and SS energy: 2.044 (S_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: 138 Temperature: 1.100000 Total energy: -1282.527889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.527889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.373774 (E_RNA) where: Base-Base interactions energy: -898.216 where: short stacking energy: -370.293 Base-Backbone interact. energy: 2.082 local terms energy: -387.240034 where: bonds (distance) C4'-P energy: -79.030 bonds (distance) P-C4' energy: -72.214 flat angles C4'-P-C4' energy: -82.275 flat angles P-C4'-P energy: -52.407 tors. eta vs tors. theta energy: -101.314 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1284.729034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.729034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.204995 (E_RNA) where: Base-Base interactions energy: -913.912 where: short stacking energy: -369.908 Base-Backbone interact. energy: -1.661 local terms energy: -369.632504 where: bonds (distance) C4'-P energy: -59.094 bonds (distance) P-C4' energy: -73.401 flat angles C4'-P-C4' energy: -76.473 flat angles P-C4'-P energy: -55.807 tors. eta vs tors. theta energy: -104.857 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1170.883884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.883884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.875710 (E_RNA) where: Base-Base interactions energy: -805.645 where: short stacking energy: -345.972 Base-Backbone interact. energy: -0.753 local terms energy: -365.478208 where: bonds (distance) C4'-P energy: -59.046 bonds (distance) P-C4' energy: -71.262 flat angles C4'-P-C4' energy: -83.652 flat angles P-C4'-P energy: -50.190 tors. eta vs tors. theta energy: -101.329 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1133.738972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.738972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.342547 (E_RNA) where: Base-Base interactions energy: -799.568 where: short stacking energy: -329.305 Base-Backbone interact. energy: 1.369 local terms energy: -336.143627 where: bonds (distance) C4'-P energy: -71.264 bonds (distance) P-C4' energy: -61.465 flat angles C4'-P-C4' energy: -59.747 flat angles P-C4'-P energy: -51.642 tors. eta vs tors. theta energy: -92.026 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1081.993722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.993722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.699026 (E_RNA) where: Base-Base interactions energy: -745.070 where: short stacking energy: -291.764 Base-Backbone interact. energy: -2.174 local terms energy: -335.454669 where: bonds (distance) C4'-P energy: -69.111 bonds (distance) P-C4' energy: -67.921 flat angles C4'-P-C4' energy: -75.357 flat angles P-C4'-P energy: -47.383 tors. eta vs tors. theta energy: -75.683 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -944.549184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.549184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.515460 (E_RNA) where: Base-Base interactions energy: -664.434 where: short stacking energy: -278.498 Base-Backbone interact. energy: -0.167 local terms energy: -288.914809 where: bonds (distance) C4'-P energy: -67.971 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -65.806 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -69.090 Dist. restrs. and SS energy: 8.966 (S_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: -1448.182239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.182239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.916796 (E_RNA) where: Base-Base interactions energy: -1020.669 where: short stacking energy: -442.772 Base-Backbone interact. energy: -1.690 local terms energy: -426.557567 where: bonds (distance) C4'-P energy: -78.998 bonds (distance) P-C4' energy: -68.522 flat angles C4'-P-C4' energy: -91.239 flat angles P-C4'-P energy: -63.368 tors. eta vs tors. theta energy: -124.430 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1422.327424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.327424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.530406 (E_RNA) where: Base-Base interactions energy: -1015.771 where: short stacking energy: -422.059 Base-Backbone interact. energy: -1.070 local terms energy: -405.689599 where: bonds (distance) C4'-P energy: -71.688 bonds (distance) P-C4' energy: -72.411 flat angles C4'-P-C4' energy: -81.326 flat angles P-C4'-P energy: -57.618 tors. eta vs tors. theta energy: -122.647 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1357.265977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.265977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.686669 (E_RNA) where: Base-Base interactions energy: -956.174 where: short stacking energy: -421.106 Base-Backbone interact. energy: -1.787 local terms energy: -399.724940 where: bonds (distance) C4'-P energy: -65.378 bonds (distance) P-C4' energy: -67.284 flat angles C4'-P-C4' energy: -90.132 flat angles P-C4'-P energy: -51.353 tors. eta vs tors. theta energy: -125.578 Dist. restrs. and SS energy: 0.421 (S_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: 139 Temperature: 1.050000 Total energy: -1322.697211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.697211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.849560 (E_RNA) where: Base-Base interactions energy: -945.708 where: short stacking energy: -370.041 Base-Backbone interact. energy: -0.248 local terms energy: -378.893121 where: bonds (distance) C4'-P energy: -64.380 bonds (distance) P-C4' energy: -77.671 flat angles C4'-P-C4' energy: -78.187 flat angles P-C4'-P energy: -53.694 tors. eta vs tors. theta energy: -104.962 Dist. restrs. and SS energy: 2.152 (S_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: 139 Temperature: 1.100000 Total energy: -1289.934524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.934524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.568919 (E_RNA) where: Base-Base interactions energy: -906.095 where: short stacking energy: -393.565 Base-Backbone interact. energy: -0.754 local terms energy: -383.719878 where: bonds (distance) C4'-P energy: -69.669 bonds (distance) P-C4' energy: -65.808 flat angles C4'-P-C4' energy: -84.925 flat angles P-C4'-P energy: -48.947 tors. eta vs tors. theta energy: -114.371 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1308.614319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.614319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.024762 (E_RNA) where: Base-Base interactions energy: -923.018 where: short stacking energy: -394.722 Base-Backbone interact. energy: -1.412 local terms energy: -384.594229 where: bonds (distance) C4'-P energy: -75.909 bonds (distance) P-C4' energy: -68.105 flat angles C4'-P-C4' energy: -74.303 flat angles P-C4'-P energy: -52.733 tors. eta vs tors. theta energy: -113.545 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1180.850084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.850084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.542287 (E_RNA) where: Base-Base interactions energy: -812.158 where: short stacking energy: -352.379 Base-Backbone interact. energy: -1.440 local terms energy: -367.943950 where: bonds (distance) C4'-P energy: -71.603 bonds (distance) P-C4' energy: -67.212 flat angles C4'-P-C4' energy: -69.305 flat angles P-C4'-P energy: -51.329 tors. eta vs tors. theta energy: -108.495 Dist. restrs. and SS energy: 0.692 (S_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: 139 Temperature: 1.250000 Total energy: -1138.285011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.285011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.984646 (E_RNA) where: Base-Base interactions energy: -819.030 where: short stacking energy: -326.231 Base-Backbone interact. energy: -1.379 local terms energy: -318.574938 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -71.120 flat angles C4'-P-C4' energy: -73.924 flat angles P-C4'-P energy: -51.137 tors. eta vs tors. theta energy: -80.298 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. 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: -1072.539515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.539515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.783711 (E_RNA) where: Base-Base interactions energy: -754.502 where: short stacking energy: -289.025 Base-Backbone interact. energy: -0.827 local terms energy: -319.454786 where: bonds (distance) C4'-P energy: -66.285 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -67.228 flat angles P-C4'-P energy: -53.816 tors. eta vs tors. theta energy: -78.023 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -915.166271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.166271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.580004 (E_RNA) where: Base-Base interactions energy: -645.160 where: short stacking energy: -263.245 Base-Backbone interact. energy: 4.464 local terms energy: -283.883518 where: bonds (distance) C4'-P energy: -61.142 bonds (distance) P-C4' energy: -59.250 flat angles C4'-P-C4' energy: -69.136 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -68.211 Dist. restrs. and SS energy: 9.414 (S_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: -1453.392191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.392191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.840665 (E_RNA) where: Base-Base interactions energy: -1042.601 where: short stacking energy: -445.059 Base-Backbone interact. energy: -1.297 local terms energy: -409.942524 where: bonds (distance) C4'-P energy: -67.792 bonds (distance) P-C4' energy: -76.698 flat angles C4'-P-C4' energy: -91.561 flat angles P-C4'-P energy: -47.212 tors. eta vs tors. theta energy: -126.679 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1422.706460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.706460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.909108 (E_RNA) where: Base-Base interactions energy: -997.063 where: short stacking energy: -412.644 Base-Backbone interact. energy: -1.006 local terms energy: -424.839993 where: bonds (distance) C4'-P energy: -72.759 bonds (distance) P-C4' energy: -77.676 flat angles C4'-P-C4' energy: -94.665 flat angles P-C4'-P energy: -59.150 tors. eta vs tors. theta energy: -120.589 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. 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: -1378.640487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.640487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.480935 (E_RNA) where: Base-Base interactions energy: -961.263 where: short stacking energy: -425.119 Base-Backbone interact. energy: -0.801 local terms energy: -417.416529 where: bonds (distance) C4'-P energy: -73.741 bonds (distance) P-C4' energy: -69.250 flat angles C4'-P-C4' energy: -93.192 flat angles P-C4'-P energy: -58.392 tors. eta vs tors. theta energy: -122.842 Dist. restrs. and SS energy: 0.840 (S_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: 140 Temperature: 1.050000 Total energy: -1330.113963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.113963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.342719 (E_RNA) where: Base-Base interactions energy: -948.431 where: short stacking energy: -375.034 Base-Backbone interact. energy: -0.558 local terms energy: -384.353983 where: bonds (distance) C4'-P energy: -65.627 bonds (distance) P-C4' energy: -71.660 flat angles C4'-P-C4' energy: -89.451 flat angles P-C4'-P energy: -52.076 tors. eta vs tors. theta energy: -105.540 Dist. restrs. and SS energy: 3.229 (S_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: 140 Temperature: 1.100000 Total energy: -1292.109336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.109336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.501228 (E_RNA) where: Base-Base interactions energy: -918.844 where: short stacking energy: -391.459 Base-Backbone interact. energy: -1.751 local terms energy: -372.906696 where: bonds (distance) C4'-P energy: -66.037 bonds (distance) P-C4' energy: -57.796 flat angles C4'-P-C4' energy: -84.733 flat angles P-C4'-P energy: -51.349 tors. eta vs tors. theta energy: -112.992 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1277.038360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.038360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.703861 (E_RNA) where: Base-Base interactions energy: -892.965 where: short stacking energy: -375.336 Base-Backbone interact. energy: 5.112 local terms energy: -389.850728 where: bonds (distance) C4'-P energy: -72.011 bonds (distance) P-C4' energy: -72.158 flat angles C4'-P-C4' energy: -79.607 flat angles P-C4'-P energy: -53.493 tors. eta vs tors. theta energy: -112.581 Dist. restrs. and SS energy: 0.666 (S_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: 140 Temperature: 1.200000 Total energy: -1211.783575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.783575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.377733 (E_RNA) where: Base-Base interactions energy: -858.620 where: short stacking energy: -363.282 Base-Backbone interact. energy: 0.255 local terms energy: -354.013106 where: bonds (distance) C4'-P energy: -57.092 bonds (distance) P-C4' energy: -71.637 flat angles C4'-P-C4' energy: -70.334 flat angles P-C4'-P energy: -52.942 tors. eta vs tors. theta energy: -102.008 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1188.341471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.341471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.001739 (E_RNA) where: Base-Base interactions energy: -829.459 where: short stacking energy: -336.939 Base-Backbone interact. energy: -1.079 local terms energy: -358.463229 where: bonds (distance) C4'-P energy: -69.876 bonds (distance) P-C4' energy: -68.075 flat angles C4'-P-C4' energy: -66.986 flat angles P-C4'-P energy: -51.826 tors. eta vs tors. theta energy: -101.700 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1049.801122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.801122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.013926 (E_RNA) where: Base-Base interactions energy: -725.391 where: short stacking energy: -301.746 Base-Backbone interact. energy: -2.351 local terms energy: -326.271285 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -64.247 flat angles C4'-P-C4' energy: -82.062 flat angles P-C4'-P energy: -43.952 tors. eta vs tors. theta energy: -77.741 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -907.172027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.172027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.540535 (E_RNA) where: Base-Base interactions energy: -655.247 where: short stacking energy: -256.422 Base-Backbone interact. energy: -1.789 local terms energy: -260.503747 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -65.897 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -58.618 Dist. restrs. and SS energy: 10.369 (S_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: -1437.507101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.507101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.108216 (E_RNA) where: Base-Base interactions energy: -1005.353 where: short stacking energy: -418.405 Base-Backbone interact. energy: -1.808 local terms energy: -430.946850 where: bonds (distance) C4'-P energy: -80.306 bonds (distance) P-C4' energy: -77.125 flat angles C4'-P-C4' energy: -98.520 flat angles P-C4'-P energy: -52.554 tors. eta vs tors. theta energy: -122.441 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1417.389695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.389695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.052783 (E_RNA) where: Base-Base interactions energy: -1001.611 where: short stacking energy: -424.552 Base-Backbone interact. energy: -0.214 local terms energy: -416.227049 where: bonds (distance) C4'-P energy: -66.888 bonds (distance) P-C4' energy: -80.758 flat angles C4'-P-C4' energy: -94.108 flat angles P-C4'-P energy: -55.064 tors. eta vs tors. theta energy: -119.408 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. 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: -1379.414332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.414332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.216533 (E_RNA) where: Base-Base interactions energy: -976.576 where: short stacking energy: -437.865 Base-Backbone interact. energy: -1.333 local terms energy: -402.307777 where: bonds (distance) C4'-P energy: -62.908 bonds (distance) P-C4' energy: -68.635 flat angles C4'-P-C4' energy: -90.668 flat angles P-C4'-P energy: -53.855 tors. eta vs tors. theta energy: -126.242 Dist. restrs. and SS energy: 0.802 (S_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: 141 Temperature: 1.050000 Total energy: -1354.061949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.061949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.012273 (E_RNA) where: Base-Base interactions energy: -961.576 where: short stacking energy: -385.633 Base-Backbone interact. energy: -2.750 local terms energy: -394.686294 where: bonds (distance) C4'-P energy: -70.902 bonds (distance) P-C4' energy: -66.855 flat angles C4'-P-C4' energy: -85.877 flat angles P-C4'-P energy: -59.785 tors. eta vs tors. theta energy: -111.267 Dist. restrs. and SS energy: 4.950 (S_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: 141 Temperature: 1.100000 Total energy: -1257.711584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.711584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.078375 (E_RNA) where: Base-Base interactions energy: -888.143 where: short stacking energy: -369.462 Base-Backbone interact. energy: 3.098 local terms energy: -373.033425 where: bonds (distance) C4'-P energy: -59.923 bonds (distance) P-C4' energy: -79.165 flat angles C4'-P-C4' energy: -77.936 flat angles P-C4'-P energy: -50.958 tors. eta vs tors. theta energy: -105.052 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1259.336439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.336439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.376936 (E_RNA) where: Base-Base interactions energy: -874.387 where: short stacking energy: -372.876 Base-Backbone interact. energy: -1.596 local terms energy: -384.393305 where: bonds (distance) C4'-P energy: -66.142 bonds (distance) P-C4' energy: -70.015 flat angles C4'-P-C4' energy: -88.741 flat angles P-C4'-P energy: -55.639 tors. eta vs tors. theta energy: -103.856 Dist. restrs. and SS energy: 1.040 (S_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: 141 Temperature: 1.200000 Total energy: -1209.187693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.187693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.651159 (E_RNA) where: Base-Base interactions energy: -885.709 where: short stacking energy: -375.963 Base-Backbone interact. energy: 1.948 local terms energy: -326.890242 where: bonds (distance) C4'-P energy: -56.605 bonds (distance) P-C4' energy: -62.968 flat angles C4'-P-C4' energy: -65.109 flat angles P-C4'-P energy: -44.646 tors. eta vs tors. theta energy: -97.562 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1165.388573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.388573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.257442 (E_RNA) where: Base-Base interactions energy: -818.341 where: short stacking energy: -350.683 Base-Backbone interact. energy: -2.976 local terms energy: -344.940216 where: bonds (distance) C4'-P energy: -61.191 bonds (distance) P-C4' energy: -57.615 flat angles C4'-P-C4' energy: -68.909 flat angles P-C4'-P energy: -51.504 tors. eta vs tors. theta energy: -105.721 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1105.785317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.785317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.203784 (E_RNA) where: Base-Base interactions energy: -773.219 where: short stacking energy: -325.097 Base-Backbone interact. energy: 1.364 local terms energy: -338.348994 where: bonds (distance) C4'-P energy: -59.369 bonds (distance) P-C4' energy: -67.306 flat angles C4'-P-C4' energy: -78.252 flat angles P-C4'-P energy: -44.447 tors. eta vs tors. theta energy: -88.975 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -903.028293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.028293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.383608 (E_RNA) where: Base-Base interactions energy: -614.780 where: short stacking energy: -264.669 Base-Backbone interact. energy: -2.509 local terms energy: -291.094634 where: bonds (distance) C4'-P energy: -67.098 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -73.852 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -60.862 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1443.555980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.555980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.829141 (E_RNA) where: Base-Base interactions energy: -1011.927 where: short stacking energy: -427.999 Base-Backbone interact. energy: -1.033 local terms energy: -430.869220 where: bonds (distance) C4'-P energy: -80.844 bonds (distance) P-C4' energy: -83.940 flat angles C4'-P-C4' energy: -86.230 flat angles P-C4'-P energy: -57.792 tors. eta vs tors. theta energy: -122.063 Dist. restrs. and SS energy: 0.273 (S_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: 142 Temperature: 0.950000 Total energy: -1411.465732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.465732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.591315 (E_RNA) where: Base-Base interactions energy: -999.196 where: short stacking energy: -421.039 Base-Backbone interact. energy: 0.270 local terms energy: -412.665691 where: bonds (distance) C4'-P energy: -71.751 bonds (distance) P-C4' energy: -81.382 flat angles C4'-P-C4' energy: -83.779 flat angles P-C4'-P energy: -49.843 tors. eta vs tors. theta energy: -125.909 Dist. restrs. and SS energy: 0.126 (S_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: 142 Temperature: 1.000000 Total energy: -1363.015570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.015570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.506747 (E_RNA) where: Base-Base interactions energy: -970.382 where: short stacking energy: -379.043 Base-Backbone interact. energy: -3.097 local terms energy: -392.027417 where: bonds (distance) C4'-P energy: -69.592 bonds (distance) P-C4' energy: -77.209 flat angles C4'-P-C4' energy: -84.509 flat angles P-C4'-P energy: -54.609 tors. eta vs tors. theta energy: -106.109 Dist. restrs. and SS energy: 2.491 (S_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: -1352.629560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.629560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.092423 (E_RNA) where: Base-Base interactions energy: -951.231 where: short stacking energy: -421.219 Base-Backbone interact. energy: -1.270 local terms energy: -400.591876 where: bonds (distance) C4'-P energy: -63.484 bonds (distance) P-C4' energy: -70.603 flat angles C4'-P-C4' energy: -89.436 flat angles P-C4'-P energy: -56.606 tors. eta vs tors. theta energy: -120.463 Dist. restrs. and SS energy: 0.463 (S_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: -1303.813156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.813156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.333557 (E_RNA) where: Base-Base interactions energy: -941.852 where: short stacking energy: -395.118 Base-Backbone interact. energy: -2.318 local terms energy: -360.163506 where: bonds (distance) C4'-P energy: -61.886 bonds (distance) P-C4' energy: -60.738 flat angles C4'-P-C4' energy: -84.953 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -111.574 Dist. restrs. and SS energy: 0.520 (S_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: 142 Temperature: 1.150000 Total energy: -1252.339065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.339065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.678011 (E_RNA) where: Base-Base interactions energy: -912.278 where: short stacking energy: -377.643 Base-Backbone interact. energy: 3.978 local terms energy: -345.378599 where: bonds (distance) C4'-P energy: -70.224 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -61.734 flat angles P-C4'-P energy: -56.716 tors. eta vs tors. theta energy: -102.487 Dist. restrs. and SS energy: 1.339 (S_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: 142 Temperature: 1.200000 Total energy: -1211.332028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.332028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.367135 (E_RNA) where: Base-Base interactions energy: -855.126 where: short stacking energy: -377.758 Base-Backbone interact. energy: -0.983 local terms energy: -356.258244 where: bonds (distance) C4'-P energy: -57.176 bonds (distance) P-C4' energy: -63.797 flat angles C4'-P-C4' energy: -77.562 flat angles P-C4'-P energy: -45.639 tors. eta vs tors. theta energy: -112.084 Dist. restrs. and SS energy: 1.035 (S_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: 142 Temperature: 1.250000 Total energy: -1197.805598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.805598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.212593 (E_RNA) where: Base-Base interactions energy: -858.085 where: short stacking energy: -359.735 Base-Backbone interact. energy: 1.365 local terms energy: -341.491894 where: bonds (distance) C4'-P energy: -66.375 bonds (distance) P-C4' energy: -75.273 flat angles C4'-P-C4' energy: -60.926 flat angles P-C4'-P energy: -45.668 tors. eta vs tors. theta energy: -93.250 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1147.292170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.292170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.530969 (E_RNA) where: Base-Base interactions energy: -815.852 where: short stacking energy: -329.820 Base-Backbone interact. energy: -1.899 local terms energy: -330.779455 where: bonds (distance) C4'-P energy: -57.902 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -71.312 flat angles P-C4'-P energy: -47.903 tors. eta vs tors. theta energy: -98.783 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -920.745643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.745643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.748231 (E_RNA) where: Base-Base interactions energy: -639.943 where: short stacking energy: -268.449 Base-Backbone interact. energy: -1.645 local terms energy: -293.159752 where: bonds (distance) C4'-P energy: -55.394 bonds (distance) P-C4' energy: -63.452 flat angles C4'-P-C4' energy: -66.160 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -69.629 Dist. restrs. and SS energy: 14.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1432.090570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.090570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.019550 (E_RNA) where: Base-Base interactions energy: -1019.421 where: short stacking energy: -436.696 Base-Backbone interact. energy: -1.711 local terms energy: -411.887943 where: bonds (distance) C4'-P energy: -73.503 bonds (distance) P-C4' energy: -74.203 flat angles C4'-P-C4' energy: -93.940 flat angles P-C4'-P energy: -55.633 tors. eta vs tors. theta energy: -114.608 Dist. restrs. and SS energy: 0.929 (S_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: 143 Temperature: 0.950000 Total energy: -1394.075878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.075878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.484540 (E_RNA) where: Base-Base interactions energy: -984.597 where: short stacking energy: -434.258 Base-Backbone interact. energy: -2.112 local terms energy: -407.775528 where: bonds (distance) C4'-P energy: -65.848 bonds (distance) P-C4' energy: -73.815 flat angles C4'-P-C4' energy: -80.070 flat angles P-C4'-P energy: -63.079 tors. eta vs tors. theta energy: -124.963 Dist. restrs. and SS energy: 0.409 (S_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: 143 Temperature: 1.000000 Total energy: -1366.003690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.003690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.446839 (E_RNA) where: Base-Base interactions energy: -978.990 where: short stacking energy: -408.086 Base-Backbone interact. energy: -2.186 local terms energy: -387.270657 where: bonds (distance) C4'-P energy: -62.900 bonds (distance) P-C4' energy: -70.668 flat angles C4'-P-C4' energy: -88.430 flat angles P-C4'-P energy: -53.770 tors. eta vs tors. theta energy: -111.502 Dist. restrs. and SS energy: 2.443 (S_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: 143 Temperature: 1.050000 Total energy: -1351.014648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.014648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.446317 (E_RNA) where: Base-Base interactions energy: -934.813 where: short stacking energy: -405.315 Base-Backbone interact. energy: 1.988 local terms energy: -418.621104 where: bonds (distance) C4'-P energy: -82.884 bonds (distance) P-C4' energy: -78.860 flat angles C4'-P-C4' energy: -82.835 flat angles P-C4'-P energy: -55.795 tors. eta vs tors. theta energy: -118.247 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1297.473754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.473754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.075927 (E_RNA) where: Base-Base interactions energy: -938.966 where: short stacking energy: -396.915 Base-Backbone interact. energy: -1.882 local terms energy: -357.227984 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -61.752 flat angles C4'-P-C4' energy: -81.509 flat angles P-C4'-P energy: -56.203 tors. eta vs tors. theta energy: -107.834 Dist. restrs. and SS energy: 0.602 (S_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: 143 Temperature: 1.150000 Total energy: -1237.434429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.434429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.075179 (E_RNA) where: Base-Base interactions energy: -869.330 where: short stacking energy: -362.218 Base-Backbone interact. energy: -1.485 local terms energy: -367.260382 where: bonds (distance) C4'-P energy: -54.767 bonds (distance) P-C4' energy: -67.719 flat angles C4'-P-C4' energy: -90.951 flat angles P-C4'-P energy: -47.077 tors. eta vs tors. theta energy: -106.746 Dist. restrs. and SS energy: 0.641 (S_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: 143 Temperature: 1.200000 Total energy: -1263.521673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.521673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.832784 (E_RNA) where: Base-Base interactions energy: -900.602 where: short stacking energy: -367.545 Base-Backbone interact. energy: -1.529 local terms energy: -361.701057 where: bonds (distance) C4'-P energy: -72.141 bonds (distance) P-C4' energy: -62.588 flat angles C4'-P-C4' energy: -71.052 flat angles P-C4'-P energy: -52.116 tors. eta vs tors. theta energy: -103.804 Dist. restrs. and SS energy: 0.311 (S_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: 143 Temperature: 1.250000 Total energy: -1183.961066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.961066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.811429 (E_RNA) where: Base-Base interactions energy: -828.679 where: short stacking energy: -349.907 Base-Backbone interact. energy: -0.519 local terms energy: -355.614190 where: bonds (distance) C4'-P energy: -72.765 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -83.801 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -104.014 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1131.669761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.669761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.219382 (E_RNA) where: Base-Base interactions energy: -799.947 where: short stacking energy: -349.902 Base-Backbone interact. energy: -1.131 local terms energy: -334.140867 where: bonds (distance) C4'-P energy: -55.781 bonds (distance) P-C4' energy: -57.862 flat angles C4'-P-C4' energy: -75.321 flat angles P-C4'-P energy: -44.121 tors. eta vs tors. theta energy: -101.056 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -905.097140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.097140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.037564 (E_RNA) where: Base-Base interactions energy: -646.354 where: short stacking energy: -249.246 Base-Backbone interact. energy: -1.659 local terms energy: -263.025157 where: bonds (distance) C4'-P energy: -67.617 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -48.045 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1450.321138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.321138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.972192 (E_RNA) where: Base-Base interactions energy: -1026.070 where: short stacking energy: -441.038 Base-Backbone interact. energy: -0.653 local terms energy: -424.249041 where: bonds (distance) C4'-P energy: -77.197 bonds (distance) P-C4' energy: -80.369 flat angles C4'-P-C4' energy: -89.393 flat angles P-C4'-P energy: -53.560 tors. eta vs tors. theta energy: -123.730 Dist. restrs. and SS energy: 0.651 (S_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: 144 Temperature: 0.950000 Total energy: -1407.554941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.554941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.148707 (E_RNA) where: Base-Base interactions energy: -992.524 where: short stacking energy: -432.879 Base-Backbone interact. energy: -0.975 local terms energy: -414.649675 where: bonds (distance) C4'-P energy: -75.165 bonds (distance) P-C4' energy: -75.930 flat angles C4'-P-C4' energy: -84.989 flat angles P-C4'-P energy: -64.037 tors. eta vs tors. theta energy: -114.529 Dist. restrs. and SS energy: 0.594 (S_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: 144 Temperature: 1.000000 Total energy: -1373.966291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.966291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.792090 (E_RNA) where: Base-Base interactions energy: -975.137 where: short stacking energy: -408.916 Base-Backbone interact. energy: -2.038 local terms energy: -399.617695 where: bonds (distance) C4'-P energy: -77.133 bonds (distance) P-C4' energy: -63.950 flat angles C4'-P-C4' energy: -84.321 flat angles P-C4'-P energy: -58.926 tors. eta vs tors. theta energy: -115.288 Dist. restrs. and SS energy: 2.826 (S_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: 144 Temperature: 1.050000 Total energy: -1347.148906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.148906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.061413 (E_RNA) where: Base-Base interactions energy: -946.300 where: short stacking energy: -405.511 Base-Backbone interact. energy: -1.191 local terms energy: -400.571157 where: bonds (distance) C4'-P energy: -67.932 bonds (distance) P-C4' energy: -75.177 flat angles C4'-P-C4' energy: -85.887 flat angles P-C4'-P energy: -52.272 tors. eta vs tors. theta energy: -119.303 Dist. restrs. and SS energy: 0.913 (S_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: 144 Temperature: 1.100000 Total energy: -1293.653077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.653077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.225307 (E_RNA) where: Base-Base interactions energy: -923.896 where: short stacking energy: -391.826 Base-Backbone interact. energy: -2.899 local terms energy: -367.430537 where: bonds (distance) C4'-P energy: -63.404 bonds (distance) P-C4' energy: -62.990 flat angles C4'-P-C4' energy: -87.031 flat angles P-C4'-P energy: -48.758 tors. eta vs tors. theta energy: -105.247 Dist. restrs. and SS energy: 0.572 (S_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: 144 Temperature: 1.150000 Total energy: -1240.573142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.573142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.339244 (E_RNA) where: Base-Base interactions energy: -873.231 where: short stacking energy: -368.238 Base-Backbone interact. energy: 3.777 local terms energy: -371.885034 where: bonds (distance) C4'-P energy: -66.753 bonds (distance) P-C4' energy: -70.033 flat angles C4'-P-C4' energy: -79.251 flat angles P-C4'-P energy: -54.772 tors. eta vs tors. theta energy: -101.076 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1221.801840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.801840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.362841 (E_RNA) where: Base-Base interactions energy: -867.403 where: short stacking energy: -371.408 Base-Backbone interact. energy: 0.553 local terms energy: -355.512366 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -70.132 flat angles C4'-P-C4' energy: -78.861 flat angles P-C4'-P energy: -53.433 tors. eta vs tors. theta energy: -103.494 Dist. restrs. and SS energy: 0.561 (S_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: 144 Temperature: 1.250000 Total energy: -1204.793998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.793998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.696199 (E_RNA) where: Base-Base interactions energy: -850.261 where: short stacking energy: -353.886 Base-Backbone interact. energy: -0.744 local terms energy: -354.690983 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -64.399 flat angles C4'-P-C4' energy: -84.625 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -108.493 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. 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: -1107.946004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.946004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.149565 (E_RNA) where: Base-Base interactions energy: -798.084 where: short stacking energy: -328.488 Base-Backbone interact. energy: -1.251 local terms energy: -312.814050 where: bonds (distance) C4'-P energy: -50.248 bonds (distance) P-C4' energy: -60.337 flat angles C4'-P-C4' energy: -63.740 flat angles P-C4'-P energy: -46.027 tors. eta vs tors. theta energy: -92.462 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -946.395332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.395332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.288300 (E_RNA) where: Base-Base interactions energy: -655.684 where: short stacking energy: -278.370 Base-Backbone interact. energy: 1.459 local terms energy: -308.063498 where: bonds (distance) C4'-P energy: -54.483 bonds (distance) P-C4' energy: -63.770 flat angles C4'-P-C4' energy: -76.081 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -72.572 Dist. restrs. and SS energy: 15.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1454.385716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.385716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.942409 (E_RNA) where: Base-Base interactions energy: -1046.819 where: short stacking energy: -461.742 Base-Backbone interact. energy: 0.725 local terms energy: -408.848008 where: bonds (distance) C4'-P energy: -59.498 bonds (distance) P-C4' energy: -67.343 flat angles C4'-P-C4' energy: -91.101 flat angles P-C4'-P energy: -63.705 tors. eta vs tors. theta energy: -127.201 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1418.707913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.707913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.495044 (E_RNA) where: Base-Base interactions energy: -1010.270 where: short stacking energy: -407.957 Base-Backbone interact. energy: -1.575 local terms energy: -408.649766 where: bonds (distance) C4'-P energy: -85.861 bonds (distance) P-C4' energy: -72.492 flat angles C4'-P-C4' energy: -80.103 flat angles P-C4'-P energy: -53.846 tors. eta vs tors. theta energy: -116.347 Dist. restrs. and SS energy: 1.787 (S_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: 145 Temperature: 1.000000 Total energy: -1380.051546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.051546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.450837 (E_RNA) where: Base-Base interactions energy: -974.971 where: short stacking energy: -413.273 Base-Backbone interact. energy: -0.834 local terms energy: -404.646154 where: bonds (distance) C4'-P energy: -76.733 bonds (distance) P-C4' energy: -68.069 flat angles C4'-P-C4' energy: -83.736 flat angles P-C4'-P energy: -55.977 tors. eta vs tors. theta energy: -120.131 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1338.434281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.434281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.036631 (E_RNA) where: Base-Base interactions energy: -952.057 where: short stacking energy: -412.056 Base-Backbone interact. energy: -1.609 local terms energy: -385.370403 where: bonds (distance) C4'-P energy: -69.152 bonds (distance) P-C4' energy: -63.450 flat angles C4'-P-C4' energy: -75.087 flat angles P-C4'-P energy: -57.575 tors. eta vs tors. theta energy: -120.106 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1325.460124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.460124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.583663 (E_RNA) where: Base-Base interactions energy: -938.372 where: short stacking energy: -375.895 Base-Backbone interact. energy: 0.897 local terms energy: -389.108448 where: bonds (distance) C4'-P energy: -65.175 bonds (distance) P-C4' energy: -77.657 flat angles C4'-P-C4' energy: -79.762 flat angles P-C4'-P energy: -55.371 tors. eta vs tors. theta energy: -111.144 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1259.133767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.133767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.693099 (E_RNA) where: Base-Base interactions energy: -885.244 where: short stacking energy: -371.490 Base-Backbone interact. energy: -0.390 local terms energy: -374.059349 where: bonds (distance) C4'-P energy: -67.167 bonds (distance) P-C4' energy: -62.747 flat angles C4'-P-C4' energy: -82.096 flat angles P-C4'-P energy: -47.312 tors. eta vs tors. theta energy: -114.738 Dist. restrs. and SS energy: 0.559 (S_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: 145 Temperature: 1.200000 Total energy: -1244.863510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.863510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.525567 (E_RNA) where: Base-Base interactions energy: -879.628 where: short stacking energy: -371.991 Base-Backbone interact. energy: -1.325 local terms energy: -364.572373 where: bonds (distance) C4'-P energy: -64.509 bonds (distance) P-C4' energy: -65.408 flat angles C4'-P-C4' energy: -67.728 flat angles P-C4'-P energy: -54.062 tors. eta vs tors. theta energy: -112.866 Dist. restrs. and SS energy: 0.662 (S_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: 145 Temperature: 1.250000 Total energy: -1223.532390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.532390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.825870 (E_RNA) where: Base-Base interactions energy: -856.903 where: short stacking energy: -359.010 Base-Backbone interact. energy: 0.001 local terms energy: -367.923975 where: bonds (distance) C4'-P energy: -64.576 bonds (distance) P-C4' energy: -67.488 flat angles C4'-P-C4' energy: -72.779 flat angles P-C4'-P energy: -54.745 tors. eta vs tors. theta energy: -108.337 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1130.936324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.936324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.009413 (E_RNA) where: Base-Base interactions energy: -778.658 where: short stacking energy: -321.695 Base-Backbone interact. energy: -2.002 local terms energy: -354.349106 where: bonds (distance) C4'-P energy: -65.728 bonds (distance) P-C4' energy: -69.010 flat angles C4'-P-C4' energy: -83.129 flat angles P-C4'-P energy: -44.450 tors. eta vs tors. theta energy: -92.032 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -933.422087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.422087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.283485 (E_RNA) where: Base-Base interactions energy: -639.310 where: short stacking energy: -264.806 Base-Backbone interact. energy: -3.493 local terms energy: -298.480052 where: bonds (distance) C4'-P energy: -59.467 bonds (distance) P-C4' energy: -59.564 flat angles C4'-P-C4' energy: -68.361 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -71.450 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1451.218446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.218446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.931093 (E_RNA) where: Base-Base interactions energy: -1019.306 where: short stacking energy: -448.862 Base-Backbone interact. energy: 0.070 local terms energy: -432.694956 where: bonds (distance) C4'-P energy: -74.012 bonds (distance) P-C4' energy: -82.515 flat angles C4'-P-C4' energy: -91.507 flat angles P-C4'-P energy: -56.033 tors. eta vs tors. theta energy: -128.629 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1401.085425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.085425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.090183 (E_RNA) where: Base-Base interactions energy: -980.457 where: short stacking energy: -395.675 Base-Backbone interact. energy: -2.110 local terms energy: -420.522858 where: bonds (distance) C4'-P energy: -81.008 bonds (distance) P-C4' energy: -69.369 flat angles C4'-P-C4' energy: -94.148 flat angles P-C4'-P energy: -60.771 tors. eta vs tors. theta energy: -115.227 Dist. restrs. and SS energy: 2.005 (S_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: 146 Temperature: 1.000000 Total energy: -1356.563358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.563358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.890149 (E_RNA) where: Base-Base interactions energy: -959.089 where: short stacking energy: -418.803 Base-Backbone interact. energy: 0.879 local terms energy: -398.680597 where: bonds (distance) C4'-P energy: -65.028 bonds (distance) P-C4' energy: -76.815 flat angles C4'-P-C4' energy: -86.592 flat angles P-C4'-P energy: -54.080 tors. eta vs tors. theta energy: -116.166 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1338.135461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.135461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.054568 (E_RNA) where: Base-Base interactions energy: -932.190 where: short stacking energy: -404.738 Base-Backbone interact. energy: -0.873 local terms energy: -405.992032 where: bonds (distance) C4'-P energy: -70.471 bonds (distance) P-C4' energy: -83.418 flat angles C4'-P-C4' energy: -82.292 flat angles P-C4'-P energy: -50.089 tors. eta vs tors. theta energy: -119.722 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1295.793501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.793501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.501200 (E_RNA) where: Base-Base interactions energy: -915.525 where: short stacking energy: -374.568 Base-Backbone interact. energy: -0.644 local terms energy: -380.333008 where: bonds (distance) C4'-P energy: -66.448 bonds (distance) P-C4' energy: -73.845 flat angles C4'-P-C4' energy: -79.740 flat angles P-C4'-P energy: -56.053 tors. eta vs tors. theta energy: -104.248 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1290.696255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.696255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.157762 (E_RNA) where: Base-Base interactions energy: -933.802 where: short stacking energy: -373.874 Base-Backbone interact. energy: -1.950 local terms energy: -355.405516 where: bonds (distance) C4'-P energy: -59.057 bonds (distance) P-C4' energy: -65.805 flat angles C4'-P-C4' energy: -82.576 flat angles P-C4'-P energy: -49.841 tors. eta vs tors. theta energy: -98.126 Dist. restrs. and SS energy: 0.462 (S_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: 146 Temperature: 1.200000 Total energy: -1251.902785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.902785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.956901 (E_RNA) where: Base-Base interactions energy: -880.487 where: short stacking energy: -371.492 Base-Backbone interact. energy: -0.241 local terms energy: -372.228852 where: bonds (distance) C4'-P energy: -64.240 bonds (distance) P-C4' energy: -63.923 flat angles C4'-P-C4' energy: -77.878 flat angles P-C4'-P energy: -50.618 tors. eta vs tors. theta energy: -115.569 Dist. restrs. and SS energy: 1.054 (S_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: 146 Temperature: 1.250000 Total energy: -1230.650615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.650615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.548859 (E_RNA) where: Base-Base interactions energy: -870.359 where: short stacking energy: -362.120 Base-Backbone interact. energy: -2.032 local terms energy: -360.158303 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -60.419 flat angles C4'-P-C4' energy: -79.524 flat angles P-C4'-P energy: -50.289 tors. eta vs tors. theta energy: -114.979 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1108.593069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.593069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.894146 (E_RNA) where: Base-Base interactions energy: -771.665 where: short stacking energy: -328.792 Base-Backbone interact. energy: -2.501 local terms energy: -336.727301 where: bonds (distance) C4'-P energy: -60.546 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -81.967 flat angles P-C4'-P energy: -43.431 tors. eta vs tors. theta energy: -94.372 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -886.318810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.318810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.367156 (E_RNA) where: Base-Base interactions energy: -622.550 where: short stacking energy: -267.485 Base-Backbone interact. energy: 1.375 local terms energy: -270.191800 where: bonds (distance) C4'-P energy: -65.616 bonds (distance) P-C4' energy: -63.461 flat angles C4'-P-C4' energy: -57.534 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -62.533 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1453.794372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.794372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.971330 (E_RNA) where: Base-Base interactions energy: -1016.402 where: short stacking energy: -450.656 Base-Backbone interact. energy: -1.138 local terms energy: -436.431145 where: bonds (distance) C4'-P energy: -71.687 bonds (distance) P-C4' energy: -75.517 flat angles C4'-P-C4' energy: -87.167 flat angles P-C4'-P energy: -73.394 tors. eta vs tors. theta energy: -128.665 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1411.442579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.442579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.658638 (E_RNA) where: Base-Base interactions energy: -1014.793 where: short stacking energy: -399.253 Base-Backbone interact. energy: -0.841 local terms energy: -398.024333 where: bonds (distance) C4'-P energy: -66.040 bonds (distance) P-C4' energy: -77.105 flat angles C4'-P-C4' energy: -80.709 flat angles P-C4'-P energy: -58.788 tors. eta vs tors. theta energy: -115.383 Dist. restrs. and SS energy: 2.216 (S_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: 147 Temperature: 1.000000 Total energy: -1382.862873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.862873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.781726 (E_RNA) where: Base-Base interactions energy: -990.956 where: short stacking energy: -429.891 Base-Backbone interact. energy: -1.446 local terms energy: -391.379835 where: bonds (distance) C4'-P energy: -75.407 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -87.405 flat angles P-C4'-P energy: -57.233 tors. eta vs tors. theta energy: -120.086 Dist. restrs. and SS energy: 0.919 (S_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: -1353.074539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.074539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.440618 (E_RNA) where: Base-Base interactions energy: -964.824 where: short stacking energy: -410.330 Base-Backbone interact. energy: -1.649 local terms energy: -386.967468 where: bonds (distance) C4'-P energy: -55.489 bonds (distance) P-C4' energy: -71.203 flat angles C4'-P-C4' energy: -81.057 flat angles P-C4'-P energy: -60.378 tors. eta vs tors. theta energy: -118.842 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. 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: -1306.206947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.206947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.664650 (E_RNA) where: Base-Base interactions energy: -912.166 where: short stacking energy: -392.548 Base-Backbone interact. energy: -0.117 local terms energy: -395.382107 where: bonds (distance) C4'-P energy: -75.050 bonds (distance) P-C4' energy: -69.624 flat angles C4'-P-C4' energy: -80.108 flat angles P-C4'-P energy: -60.816 tors. eta vs tors. theta energy: -109.784 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1327.940033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.940033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.510782 (E_RNA) where: Base-Base interactions energy: -953.303 where: short stacking energy: -399.977 Base-Backbone interact. energy: -3.407 local terms energy: -371.801307 where: bonds (distance) C4'-P energy: -64.968 bonds (distance) P-C4' energy: -59.349 flat angles C4'-P-C4' energy: -84.910 flat angles P-C4'-P energy: -51.748 tors. eta vs tors. theta energy: -110.826 Dist. restrs. and SS energy: 0.571 (S_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: 147 Temperature: 1.200000 Total energy: -1219.326325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.326325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.784542 (E_RNA) where: Base-Base interactions energy: -862.168 where: short stacking energy: -366.780 Base-Backbone interact. energy: 0.661 local terms energy: -359.277457 where: bonds (distance) C4'-P energy: -72.066 bonds (distance) P-C4' energy: -74.493 flat angles C4'-P-C4' energy: -72.900 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -98.343 Dist. restrs. and SS energy: 1.458 (S_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: 147 Temperature: 1.250000 Total energy: -1197.162621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.162621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.921889 (E_RNA) where: Base-Base interactions energy: -833.580 where: short stacking energy: -355.003 Base-Backbone interact. energy: -0.901 local terms energy: -364.440761 where: bonds (distance) C4'-P energy: -68.788 bonds (distance) P-C4' energy: -66.991 flat angles C4'-P-C4' energy: -70.818 flat angles P-C4'-P energy: -56.624 tors. eta vs tors. theta energy: -101.221 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1087.705928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.705928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.285141 (E_RNA) where: Base-Base interactions energy: -777.119 where: short stacking energy: -314.915 Base-Backbone interact. energy: 0.843 local terms energy: -314.009214 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -57.527 flat angles C4'-P-C4' energy: -75.197 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -91.432 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -891.424916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.424916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.267075 (E_RNA) where: Base-Base interactions energy: -612.874 where: short stacking energy: -256.834 Base-Backbone interact. energy: 0.127 local terms energy: -292.519902 where: bonds (distance) C4'-P energy: -61.981 bonds (distance) P-C4' energy: -62.784 flat angles C4'-P-C4' energy: -62.753 flat angles P-C4'-P energy: -44.655 tors. eta vs tors. theta energy: -60.346 Dist. restrs. and SS energy: 13.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1449.144895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.144895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.742556 (E_RNA) where: Base-Base interactions energy: -1008.783 where: short stacking energy: -448.807 Base-Backbone interact. energy: -0.797 local terms energy: -440.162608 where: bonds (distance) C4'-P energy: -75.131 bonds (distance) P-C4' energy: -83.200 flat angles C4'-P-C4' energy: -88.283 flat angles P-C4'-P energy: -64.011 tors. eta vs tors. theta energy: -129.537 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1422.008701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.008701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.489128 (E_RNA) where: Base-Base interactions energy: -1016.339 where: short stacking energy: -409.082 Base-Backbone interact. energy: -1.885 local terms energy: -406.264562 where: bonds (distance) C4'-P energy: -73.096 bonds (distance) P-C4' energy: -70.471 flat angles C4'-P-C4' energy: -84.520 flat angles P-C4'-P energy: -57.421 tors. eta vs tors. theta energy: -120.756 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1369.746049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.746049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.658838 (E_RNA) where: Base-Base interactions energy: -959.099 where: short stacking energy: -424.240 Base-Backbone interact. energy: -0.935 local terms energy: -410.625188 where: bonds (distance) C4'-P energy: -74.763 bonds (distance) P-C4' energy: -70.325 flat angles C4'-P-C4' energy: -81.391 flat angles P-C4'-P energy: -57.280 tors. eta vs tors. theta energy: -126.867 Dist. restrs. and SS energy: 0.913 (S_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: 148 Temperature: 1.050000 Total energy: -1345.522844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.522844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.726292 (E_RNA) where: Base-Base interactions energy: -928.789 where: short stacking energy: -397.889 Base-Backbone interact. energy: 0.205 local terms energy: -418.141616 where: bonds (distance) C4'-P energy: -74.324 bonds (distance) P-C4' energy: -76.577 flat angles C4'-P-C4' energy: -85.985 flat angles P-C4'-P energy: -57.921 tors. eta vs tors. theta energy: -123.335 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1324.885775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.885775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.122801 (E_RNA) where: Base-Base interactions energy: -945.076 where: short stacking energy: -392.798 Base-Backbone interact. energy: 2.449 local terms energy: -383.495808 where: bonds (distance) C4'-P energy: -63.011 bonds (distance) P-C4' energy: -65.274 flat angles C4'-P-C4' energy: -84.294 flat angles P-C4'-P energy: -59.171 tors. eta vs tors. theta energy: -111.745 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1264.447279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.447279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.136760 (E_RNA) where: Base-Base interactions energy: -889.523 where: short stacking energy: -375.741 Base-Backbone interact. energy: -0.985 local terms energy: -375.628721 where: bonds (distance) C4'-P energy: -53.381 bonds (distance) P-C4' energy: -78.397 flat angles C4'-P-C4' energy: -80.907 flat angles P-C4'-P energy: -59.556 tors. eta vs tors. theta energy: -103.388 Dist. restrs. and SS energy: 1.689 (S_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: 148 Temperature: 1.200000 Total energy: -1168.637719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.637719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.680757 (E_RNA) where: Base-Base interactions energy: -828.661 where: short stacking energy: -335.173 Base-Backbone interact. energy: -1.861 local terms energy: -339.158611 where: bonds (distance) C4'-P energy: -58.132 bonds (distance) P-C4' energy: -64.757 flat angles C4'-P-C4' energy: -77.358 flat angles P-C4'-P energy: -42.981 tors. eta vs tors. theta energy: -95.930 Dist. restrs. and SS energy: 1.043 (S_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: 148 Temperature: 1.250000 Total energy: -1216.577001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.577001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.154943 (E_RNA) where: Base-Base interactions energy: -861.829 where: short stacking energy: -362.050 Base-Backbone interact. energy: -1.930 local terms energy: -353.395369 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -66.065 flat angles C4'-P-C4' energy: -71.032 flat angles P-C4'-P energy: -51.186 tors. eta vs tors. theta energy: -111.461 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1110.414851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.414851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.313591 (E_RNA) where: Base-Base interactions energy: -789.073 where: short stacking energy: -344.724 Base-Backbone interact. energy: -1.121 local terms energy: -324.119689 where: bonds (distance) C4'-P energy: -58.216 bonds (distance) P-C4' energy: -61.598 flat angles C4'-P-C4' energy: -61.213 flat angles P-C4'-P energy: -44.235 tors. eta vs tors. theta energy: -98.858 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -916.954455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.954455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.343646 (E_RNA) where: Base-Base interactions energy: -640.162 where: short stacking energy: -253.199 Base-Backbone interact. energy: -0.640 local terms energy: -281.541061 where: bonds (distance) C4'-P energy: -62.657 bonds (distance) P-C4' energy: -55.955 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -46.623 tors. eta vs tors. theta energy: -63.544 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1441.296477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.296477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.639915 (E_RNA) where: Base-Base interactions energy: -1018.775 where: short stacking energy: -449.338 Base-Backbone interact. energy: 0.459 local terms energy: -424.323992 where: bonds (distance) C4'-P energy: -73.202 bonds (distance) P-C4' energy: -78.054 flat angles C4'-P-C4' energy: -88.176 flat angles P-C4'-P energy: -55.847 tors. eta vs tors. theta energy: -129.045 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1417.561179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.561179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.019515 (E_RNA) where: Base-Base interactions energy: -990.898 where: short stacking energy: -436.562 Base-Backbone interact. energy: -1.627 local terms energy: -425.494702 where: bonds (distance) C4'-P energy: -72.852 bonds (distance) P-C4' energy: -68.116 flat angles C4'-P-C4' energy: -93.772 flat angles P-C4'-P energy: -62.671 tors. eta vs tors. theta energy: -128.084 Dist. restrs. and SS energy: 0.458 (S_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: 149 Temperature: 1.000000 Total energy: -1391.198055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.198055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.280754 (E_RNA) where: Base-Base interactions energy: -999.591 where: short stacking energy: -401.472 Base-Backbone interact. energy: 0.706 local terms energy: -394.395429 where: bonds (distance) C4'-P energy: -74.364 bonds (distance) P-C4' energy: -66.602 flat angles C4'-P-C4' energy: -82.230 flat angles P-C4'-P energy: -56.899 tors. eta vs tors. theta energy: -114.301 Dist. restrs. and SS energy: 2.083 (S_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: 149 Temperature: 1.050000 Total energy: -1356.633022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.633022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.998546 (E_RNA) where: Base-Base interactions energy: -968.842 where: short stacking energy: -407.876 Base-Backbone interact. energy: -1.416 local terms energy: -386.740107 where: bonds (distance) C4'-P energy: -71.671 bonds (distance) P-C4' energy: -73.569 flat angles C4'-P-C4' energy: -71.476 flat angles P-C4'-P energy: -49.615 tors. eta vs tors. theta energy: -120.410 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1318.132777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.132777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.066161 (E_RNA) where: Base-Base interactions energy: -942.451 where: short stacking energy: -383.852 Base-Backbone interact. energy: -1.577 local terms energy: -375.038812 where: bonds (distance) C4'-P energy: -73.572 bonds (distance) P-C4' energy: -67.366 flat angles C4'-P-C4' energy: -82.831 flat angles P-C4'-P energy: -42.671 tors. eta vs tors. theta energy: -108.599 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1248.092603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.092603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.763254 (E_RNA) where: Base-Base interactions energy: -892.065 where: short stacking energy: -382.184 Base-Backbone interact. energy: -0.345 local terms energy: -356.353655 where: bonds (distance) C4'-P energy: -58.364 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -86.920 flat angles P-C4'-P energy: -51.193 tors. eta vs tors. theta energy: -106.422 Dist. restrs. and SS energy: 0.671 (S_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: 149 Temperature: 1.200000 Total energy: -1166.607720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.607720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.400580 (E_RNA) where: Base-Base interactions energy: -820.831 where: short stacking energy: -355.609 Base-Backbone interact. energy: -1.312 local terms energy: -345.257017 where: bonds (distance) C4'-P energy: -61.092 bonds (distance) P-C4' energy: -69.133 flat angles C4'-P-C4' energy: -69.719 flat angles P-C4'-P energy: -47.270 tors. eta vs tors. theta energy: -98.043 Dist. restrs. and SS energy: 0.793 (S_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: 149 Temperature: 1.250000 Total energy: -1184.212237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.212237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.584824 (E_RNA) where: Base-Base interactions energy: -852.220 where: short stacking energy: -368.790 Base-Backbone interact. energy: -1.688 local terms energy: -331.677344 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -63.036 flat angles C4'-P-C4' energy: -65.251 flat angles P-C4'-P energy: -55.220 tors. eta vs tors. theta energy: -100.347 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1133.852661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.852661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.627448 (E_RNA) where: Base-Base interactions energy: -832.060 where: short stacking energy: -346.567 Base-Backbone interact. energy: 1.925 local terms energy: -305.492191 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -72.665 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -98.667 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -925.007953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.007953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.821287 (E_RNA) where: Base-Base interactions energy: -620.006 where: short stacking energy: -258.802 Base-Backbone interact. energy: 0.069 local terms energy: -310.884445 where: bonds (distance) C4'-P energy: -65.147 bonds (distance) P-C4' energy: -61.824 flat angles C4'-P-C4' energy: -69.863 flat angles P-C4'-P energy: -54.538 tors. eta vs tors. theta energy: -59.512 Dist. restrs. and SS energy: 5.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1472.125131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.125131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.047180 (E_RNA) where: Base-Base interactions energy: -1030.172 where: short stacking energy: -459.412 Base-Backbone interact. energy: -1.193 local terms energy: -444.682424 where: bonds (distance) C4'-P energy: -85.861 bonds (distance) P-C4' energy: -74.822 flat angles C4'-P-C4' energy: -93.102 flat angles P-C4'-P energy: -66.620 tors. eta vs tors. theta energy: -124.278 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1435.582669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.582669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.988363 (E_RNA) where: Base-Base interactions energy: -1011.911 where: short stacking energy: -446.940 Base-Backbone interact. energy: -0.429 local terms energy: -423.648521 where: bonds (distance) C4'-P energy: -68.232 bonds (distance) P-C4' energy: -68.780 flat angles C4'-P-C4' energy: -90.008 flat angles P-C4'-P energy: -66.697 tors. eta vs tors. theta energy: -129.931 Dist. restrs. and SS energy: 0.406 (S_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: 150 Temperature: 1.000000 Total energy: -1391.931865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.931865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.274052 (E_RNA) where: Base-Base interactions energy: -978.581 where: short stacking energy: -428.003 Base-Backbone interact. energy: -1.839 local terms energy: -411.854039 where: bonds (distance) C4'-P energy: -69.127 bonds (distance) P-C4' energy: -77.974 flat angles C4'-P-C4' energy: -85.675 flat angles P-C4'-P energy: -52.892 tors. eta vs tors. theta energy: -126.187 Dist. restrs. and SS energy: 0.342 (S_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: 150 Temperature: 1.050000 Total energy: -1359.663292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.663292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.129560 (E_RNA) where: Base-Base interactions energy: -974.717 where: short stacking energy: -403.719 Base-Backbone interact. energy: 4.689 local terms energy: -393.101946 where: bonds (distance) C4'-P energy: -69.566 bonds (distance) P-C4' energy: -65.178 flat angles C4'-P-C4' energy: -83.471 flat angles P-C4'-P energy: -52.167 tors. eta vs tors. theta energy: -122.720 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1286.906271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.906271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.283430 (E_RNA) where: Base-Base interactions energy: -907.257 where: short stacking energy: -402.862 Base-Backbone interact. energy: -1.385 local terms energy: -378.640923 where: bonds (distance) C4'-P energy: -69.332 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -86.296 flat angles P-C4'-P energy: -58.078 tors. eta vs tors. theta energy: -114.485 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1299.889460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.889460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.823285 (E_RNA) where: Base-Base interactions energy: -923.799 where: short stacking energy: -377.846 Base-Backbone interact. energy: 1.627 local terms energy: -378.651546 where: bonds (distance) C4'-P energy: -70.256 bonds (distance) P-C4' energy: -71.096 flat angles C4'-P-C4' energy: -83.158 flat angles P-C4'-P energy: -53.374 tors. eta vs tors. theta energy: -100.768 Dist. restrs. and SS energy: 0.934 (S_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: 150 Temperature: 1.200000 Total energy: -1218.269414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.269414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.502231 (E_RNA) where: Base-Base interactions energy: -851.967 where: short stacking energy: -355.069 Base-Backbone interact. energy: -2.022 local terms energy: -365.513061 where: bonds (distance) C4'-P energy: -55.481 bonds (distance) P-C4' energy: -67.443 flat angles C4'-P-C4' energy: -78.209 flat angles P-C4'-P energy: -60.785 tors. eta vs tors. theta energy: -103.595 Dist. restrs. and SS energy: 1.233 (S_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: 150 Temperature: 1.250000 Total energy: -1175.830148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.830148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.262212 (E_RNA) where: Base-Base interactions energy: -821.788 where: short stacking energy: -355.829 Base-Backbone interact. energy: -0.108 local terms energy: -355.366729 where: bonds (distance) C4'-P energy: -67.739 bonds (distance) P-C4' energy: -64.420 flat angles C4'-P-C4' energy: -80.320 flat angles P-C4'-P energy: -47.684 tors. eta vs tors. theta energy: -95.204 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1078.312214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.312214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.810341 (E_RNA) where: Base-Base interactions energy: -742.082 where: short stacking energy: -304.446 Base-Backbone interact. energy: -0.306 local terms energy: -340.422532 where: bonds (distance) C4'-P energy: -62.610 bonds (distance) P-C4' energy: -63.963 flat angles C4'-P-C4' energy: -77.810 flat angles P-C4'-P energy: -52.454 tors. eta vs tors. theta energy: -83.586 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -849.012759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.012759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.975647 (E_RNA) where: Base-Base interactions energy: -603.428 where: short stacking energy: -259.551 Base-Backbone interact. energy: -0.622 local terms energy: -253.925900 where: bonds (distance) C4'-P energy: -52.854 bonds (distance) P-C4' energy: -56.795 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -64.800 Dist. restrs. and SS energy: 8.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1459.630026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.630026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.344211 (E_RNA) where: Base-Base interactions energy: -1025.256 where: short stacking energy: -458.644 Base-Backbone interact. energy: -2.078 local terms energy: -433.010806 where: bonds (distance) C4'-P energy: -73.275 bonds (distance) P-C4' energy: -80.089 flat angles C4'-P-C4' energy: -86.495 flat angles P-C4'-P energy: -62.896 tors. eta vs tors. theta energy: -130.256 Dist. restrs. and SS energy: 0.714 (S_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: 151 Temperature: 0.950000 Total energy: -1428.153994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.153994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.878810 (E_RNA) where: Base-Base interactions energy: -991.631 where: short stacking energy: -436.514 Base-Backbone interact. energy: -1.077 local terms energy: -436.170848 where: bonds (distance) C4'-P energy: -73.342 bonds (distance) P-C4' energy: -75.547 flat angles C4'-P-C4' energy: -91.213 flat angles P-C4'-P energy: -67.272 tors. eta vs tors. theta energy: -128.797 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1444.601588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.601588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.780766 (E_RNA) where: Base-Base interactions energy: -1006.213 where: short stacking energy: -435.841 Base-Backbone interact. energy: -1.547 local terms energy: -437.021080 where: bonds (distance) C4'-P energy: -72.688 bonds (distance) P-C4' energy: -80.723 flat angles C4'-P-C4' energy: -87.597 flat angles P-C4'-P energy: -67.692 tors. eta vs tors. theta energy: -128.321 Dist. restrs. and SS energy: 0.179 (S_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: 151 Temperature: 1.050000 Total energy: -1340.211797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.211797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.681864 (E_RNA) where: Base-Base interactions energy: -948.294 where: short stacking energy: -403.713 Base-Backbone interact. energy: -1.286 local terms energy: -393.101386 where: bonds (distance) C4'-P energy: -66.806 bonds (distance) P-C4' energy: -69.403 flat angles C4'-P-C4' energy: -88.685 flat angles P-C4'-P energy: -56.017 tors. eta vs tors. theta energy: -112.190 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1267.124239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.124239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.910456 (E_RNA) where: Base-Base interactions energy: -871.872 where: short stacking energy: -368.342 Base-Backbone interact. energy: -1.173 local terms energy: -394.866150 where: bonds (distance) C4'-P energy: -67.500 bonds (distance) P-C4' energy: -73.315 flat angles C4'-P-C4' energy: -87.143 flat angles P-C4'-P energy: -52.334 tors. eta vs tors. theta energy: -114.574 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1265.839362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.839362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.430865 (E_RNA) where: Base-Base interactions energy: -902.615 where: short stacking energy: -364.159 Base-Backbone interact. energy: 0.091 local terms energy: -363.906769 where: bonds (distance) C4'-P energy: -65.223 bonds (distance) P-C4' energy: -72.817 flat angles C4'-P-C4' energy: -79.867 flat angles P-C4'-P energy: -54.954 tors. eta vs tors. theta energy: -91.046 Dist. restrs. and SS energy: 0.592 (S_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: 151 Temperature: 1.200000 Total energy: -1210.371193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.371193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.735914 (E_RNA) where: Base-Base interactions energy: -860.802 where: short stacking energy: -369.617 Base-Backbone interact. energy: -0.723 local terms energy: -350.210752 where: bonds (distance) C4'-P energy: -56.799 bonds (distance) P-C4' energy: -65.364 flat angles C4'-P-C4' energy: -75.678 flat angles P-C4'-P energy: -48.095 tors. eta vs tors. theta energy: -104.275 Dist. restrs. and SS energy: 1.365 (S_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: 151 Temperature: 1.250000 Total energy: -1164.718789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.718789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.503257 (E_RNA) where: Base-Base interactions energy: -829.676 where: short stacking energy: -331.132 Base-Backbone interact. energy: -1.105 local terms energy: -335.722711 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -78.887 flat angles C4'-P-C4' energy: -77.611 flat angles P-C4'-P energy: -44.008 tors. eta vs tors. theta energy: -87.008 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. 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: -1095.890188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.890188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.691656 (E_RNA) where: Base-Base interactions energy: -781.295 where: short stacking energy: -321.922 Base-Backbone interact. energy: -1.654 local terms energy: -314.743148 where: bonds (distance) C4'-P energy: -55.381 bonds (distance) P-C4' energy: -67.382 flat angles C4'-P-C4' energy: -60.561 flat angles P-C4'-P energy: -48.268 tors. eta vs tors. theta energy: -83.152 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -894.886043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.886043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.427654 (E_RNA) where: Base-Base interactions energy: -600.556 where: short stacking energy: -243.625 Base-Backbone interact. energy: -2.307 local terms energy: -295.564009 where: bonds (distance) C4'-P energy: -57.586 bonds (distance) P-C4' energy: -70.738 flat angles C4'-P-C4' energy: -72.458 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -53.812 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1466.988591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.988591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.404621 (E_RNA) where: Base-Base interactions energy: -1025.842 where: short stacking energy: -457.712 Base-Backbone interact. energy: -1.012 local terms energy: -441.550801 where: bonds (distance) C4'-P energy: -80.697 bonds (distance) P-C4' energy: -80.751 flat angles C4'-P-C4' energy: -90.372 flat angles P-C4'-P energy: -58.178 tors. eta vs tors. theta energy: -131.554 Dist. restrs. and SS energy: 1.416 (S_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: 152 Temperature: 0.950000 Total energy: -1430.704484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.704484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.647208 (E_RNA) where: Base-Base interactions energy: -1011.509 where: short stacking energy: -444.355 Base-Backbone interact. energy: -1.808 local terms energy: -418.329359 where: bonds (distance) C4'-P energy: -74.677 bonds (distance) P-C4' energy: -76.964 flat angles C4'-P-C4' energy: -86.365 flat angles P-C4'-P energy: -51.313 tors. eta vs tors. theta energy: -129.011 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1395.227170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.227170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.785803 (E_RNA) where: Base-Base interactions energy: -983.118 where: short stacking energy: -432.799 Base-Backbone interact. energy: -1.908 local terms energy: -410.760664 where: bonds (distance) C4'-P energy: -75.959 bonds (distance) P-C4' energy: -75.508 flat angles C4'-P-C4' energy: -85.968 flat angles P-C4'-P energy: -51.343 tors. eta vs tors. theta energy: -121.983 Dist. restrs. and SS energy: 0.559 (S_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: 152 Temperature: 1.050000 Total energy: -1349.555956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.555956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.276792 (E_RNA) where: Base-Base interactions energy: -965.006 where: short stacking energy: -399.810 Base-Backbone interact. energy: -0.555 local terms energy: -386.716390 where: bonds (distance) C4'-P energy: -64.993 bonds (distance) P-C4' energy: -72.130 flat angles C4'-P-C4' energy: -83.623 flat angles P-C4'-P energy: -49.661 tors. eta vs tors. theta energy: -116.309 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. 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: -1278.310400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.310400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.400053 (E_RNA) where: Base-Base interactions energy: -896.311 where: short stacking energy: -397.586 Base-Backbone interact. energy: 0.039 local terms energy: -383.127201 where: bonds (distance) C4'-P energy: -72.188 bonds (distance) P-C4' energy: -56.350 flat angles C4'-P-C4' energy: -89.656 flat angles P-C4'-P energy: -49.814 tors. eta vs tors. theta energy: -115.120 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1256.274719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.274719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.797616 (E_RNA) where: Base-Base interactions energy: -900.287 where: short stacking energy: -364.074 Base-Backbone interact. energy: -2.421 local terms energy: -354.089102 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -65.547 flat angles C4'-P-C4' energy: -72.980 flat angles P-C4'-P energy: -59.033 tors. eta vs tors. theta energy: -101.158 Dist. restrs. and SS energy: 0.523 (S_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: 152 Temperature: 1.200000 Total energy: -1246.352526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.352526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.735765 (E_RNA) where: Base-Base interactions energy: -874.630 where: short stacking energy: -361.860 Base-Backbone interact. energy: -1.749 local terms energy: -370.356792 where: bonds (distance) C4'-P energy: -68.889 bonds (distance) P-C4' energy: -69.848 flat angles C4'-P-C4' energy: -76.920 flat angles P-C4'-P energy: -51.531 tors. eta vs tors. theta energy: -103.169 Dist. restrs. and SS energy: 0.383 (S_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: 152 Temperature: 1.250000 Total energy: -1160.055147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.055147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.710340 (E_RNA) where: Base-Base interactions energy: -813.852 where: short stacking energy: -345.985 Base-Backbone interact. energy: -1.736 local terms energy: -345.122007 where: bonds (distance) C4'-P energy: -58.255 bonds (distance) P-C4' energy: -70.237 flat angles C4'-P-C4' energy: -76.753 flat angles P-C4'-P energy: -57.007 tors. eta vs tors. theta energy: -82.870 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1092.528525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.528525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.300633 (E_RNA) where: Base-Base interactions energy: -803.665 where: short stacking energy: -328.753 Base-Backbone interact. energy: 0.262 local terms energy: -290.897866 where: bonds (distance) C4'-P energy: -59.968 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -56.729 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -92.413 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -892.554619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.554619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.566569 (E_RNA) where: Base-Base interactions energy: -631.109 where: short stacking energy: -253.960 Base-Backbone interact. energy: -1.733 local terms energy: -262.725140 where: bonds (distance) C4'-P energy: -61.986 bonds (distance) P-C4' energy: -54.146 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -56.855 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1448.424649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.424649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.932754 (E_RNA) where: Base-Base interactions energy: -1021.696 where: short stacking energy: -449.473 Base-Backbone interact. energy: -0.953 local terms energy: -427.283725 where: bonds (distance) C4'-P energy: -80.841 bonds (distance) P-C4' energy: -77.495 flat angles C4'-P-C4' energy: -89.506 flat angles P-C4'-P energy: -54.145 tors. eta vs tors. theta energy: -125.296 Dist. restrs. and SS energy: 1.508 (S_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: 153 Temperature: 0.950000 Total energy: -1436.644868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.644868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.111612 (E_RNA) where: Base-Base interactions energy: -998.966 where: short stacking energy: -434.851 Base-Backbone interact. energy: -1.894 local terms energy: -436.250836 where: bonds (distance) C4'-P energy: -82.475 bonds (distance) P-C4' energy: -75.516 flat angles C4'-P-C4' energy: -89.079 flat angles P-C4'-P energy: -63.981 tors. eta vs tors. theta energy: -125.199 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1375.080398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.080398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.303310 (E_RNA) where: Base-Base interactions energy: -961.140 where: short stacking energy: -400.855 Base-Backbone interact. energy: -1.693 local terms energy: -413.470161 where: bonds (distance) C4'-P energy: -70.699 bonds (distance) P-C4' energy: -78.403 flat angles C4'-P-C4' energy: -89.170 flat angles P-C4'-P energy: -59.188 tors. eta vs tors. theta energy: -116.010 Dist. restrs. and SS energy: 1.223 (S_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: 153 Temperature: 1.050000 Total energy: -1347.693948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.693948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.492667 (E_RNA) where: Base-Base interactions energy: -952.485 where: short stacking energy: -379.873 Base-Backbone interact. energy: 0.553 local terms energy: -398.559715 where: bonds (distance) C4'-P energy: -67.570 bonds (distance) P-C4' energy: -74.679 flat angles C4'-P-C4' energy: -87.762 flat angles P-C4'-P energy: -49.061 tors. eta vs tors. theta energy: -119.487 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. 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: -1269.169655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.169655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.429874 (E_RNA) where: Base-Base interactions energy: -894.783 where: short stacking energy: -389.024 Base-Backbone interact. energy: -0.865 local terms energy: -373.782334 where: bonds (distance) C4'-P energy: -66.269 bonds (distance) P-C4' energy: -68.457 flat angles C4'-P-C4' energy: -80.585 flat angles P-C4'-P energy: -52.618 tors. eta vs tors. theta energy: -105.853 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. 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: -1270.578313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.578313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.425409 (E_RNA) where: Base-Base interactions energy: -902.126 where: short stacking energy: -393.898 Base-Backbone interact. energy: -0.374 local terms energy: -368.925924 where: bonds (distance) C4'-P energy: -61.413 bonds (distance) P-C4' energy: -56.462 flat angles C4'-P-C4' energy: -85.868 flat angles P-C4'-P energy: -52.142 tors. eta vs tors. theta energy: -113.041 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1228.306863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.306863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.606636 (E_RNA) where: Base-Base interactions energy: -874.647 where: short stacking energy: -370.293 Base-Backbone interact. energy: -0.044 local terms energy: -355.915555 where: bonds (distance) C4'-P energy: -74.938 bonds (distance) P-C4' energy: -63.997 flat angles C4'-P-C4' energy: -71.553 flat angles P-C4'-P energy: -41.914 tors. eta vs tors. theta energy: -103.514 Dist. restrs. and SS energy: 2.300 (S_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: 153 Temperature: 1.250000 Total energy: -1141.280796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.280796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.419221 (E_RNA) where: Base-Base interactions energy: -800.638 where: short stacking energy: -336.491 Base-Backbone interact. energy: -0.488 local terms energy: -341.292963 where: bonds (distance) C4'-P energy: -66.511 bonds (distance) P-C4' energy: -70.751 flat angles C4'-P-C4' energy: -72.578 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -93.043 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1132.453110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.453110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.481123 (E_RNA) where: Base-Base interactions energy: -810.749 where: short stacking energy: -338.646 Base-Backbone interact. energy: -2.037 local terms energy: -323.694754 where: bonds (distance) C4'-P energy: -52.497 bonds (distance) P-C4' energy: -68.771 flat angles C4'-P-C4' energy: -74.291 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -99.634 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -939.532322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.532322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.176592 (E_RNA) where: Base-Base interactions energy: -659.850 where: short stacking energy: -269.221 Base-Backbone interact. energy: 2.881 local terms energy: -285.207320 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -67.428 flat angles C4'-P-C4' energy: -65.010 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -62.282 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1431.921447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.921447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.915735 (E_RNA) where: Base-Base interactions energy: -994.773 where: short stacking energy: -439.314 Base-Backbone interact. energy: 0.759 local terms energy: -438.901776 where: bonds (distance) C4'-P energy: -84.296 bonds (distance) P-C4' energy: -78.115 flat angles C4'-P-C4' energy: -79.390 flat angles P-C4'-P energy: -70.291 tors. eta vs tors. theta energy: -126.809 Dist. restrs. and SS energy: 0.994 (S_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: 154 Temperature: 0.950000 Total energy: -1424.632841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.632841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.153232 (E_RNA) where: Base-Base interactions energy: -1012.961 where: short stacking energy: -436.048 Base-Backbone interact. energy: -0.959 local terms energy: -411.233179 where: bonds (distance) C4'-P energy: -73.963 bonds (distance) P-C4' energy: -71.441 flat angles C4'-P-C4' energy: -87.435 flat angles P-C4'-P energy: -52.049 tors. eta vs tors. theta energy: -126.345 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1401.827475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.827475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.444345 (E_RNA) where: Base-Base interactions energy: -985.348 where: short stacking energy: -425.455 Base-Backbone interact. energy: -1.739 local terms energy: -415.357211 where: bonds (distance) C4'-P energy: -66.036 bonds (distance) P-C4' energy: -80.376 flat angles C4'-P-C4' energy: -89.396 flat angles P-C4'-P energy: -54.709 tors. eta vs tors. theta energy: -124.839 Dist. restrs. and SS energy: 0.617 (S_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: 154 Temperature: 1.050000 Total energy: -1358.084584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.084584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.655263 (E_RNA) where: Base-Base interactions energy: -962.331 where: short stacking energy: -409.072 Base-Backbone interact. energy: -1.028 local terms energy: -397.296693 where: bonds (distance) C4'-P energy: -53.388 bonds (distance) P-C4' energy: -76.475 flat angles C4'-P-C4' energy: -87.379 flat angles P-C4'-P energy: -52.025 tors. eta vs tors. theta energy: -128.030 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1287.799865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.799865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.293870 (E_RNA) where: Base-Base interactions energy: -905.100 where: short stacking energy: -381.947 Base-Backbone interact. energy: 0.015 local terms energy: -383.208579 where: bonds (distance) C4'-P energy: -74.079 bonds (distance) P-C4' energy: -72.912 flat angles C4'-P-C4' energy: -81.203 flat angles P-C4'-P energy: -43.704 tors. eta vs tors. theta energy: -111.311 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1252.901306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.901306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.192485 (E_RNA) where: Base-Base interactions energy: -887.438 where: short stacking energy: -378.013 Base-Backbone interact. energy: 1.540 local terms energy: -367.294671 where: bonds (distance) C4'-P energy: -62.290 bonds (distance) P-C4' energy: -58.417 flat angles C4'-P-C4' energy: -88.077 flat angles P-C4'-P energy: -51.019 tors. eta vs tors. theta energy: -107.490 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1189.331288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.331288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.086955 (E_RNA) where: Base-Base interactions energy: -828.145 where: short stacking energy: -344.425 Base-Backbone interact. energy: -3.543 local terms energy: -358.398083 where: bonds (distance) C4'-P energy: -67.288 bonds (distance) P-C4' energy: -69.250 flat angles C4'-P-C4' energy: -80.351 flat angles P-C4'-P energy: -44.266 tors. eta vs tors. theta energy: -97.245 Dist. restrs. and SS energy: 0.756 (S_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: 154 Temperature: 1.250000 Total energy: -1136.878175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.878175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.697151 (E_RNA) where: Base-Base interactions energy: -794.531 where: short stacking energy: -325.700 Base-Backbone interact. energy: 0.093 local terms energy: -343.258824 where: bonds (distance) C4'-P energy: -53.493 bonds (distance) P-C4' energy: -74.494 flat angles C4'-P-C4' energy: -79.365 flat angles P-C4'-P energy: -47.232 tors. eta vs tors. theta energy: -88.675 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. 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: -1111.474162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.474162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.870633 (E_RNA) where: Base-Base interactions energy: -796.215 where: short stacking energy: -330.715 Base-Backbone interact. energy: -1.942 local terms energy: -317.712842 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -65.955 flat angles C4'-P-C4' energy: -68.932 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -94.394 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -932.682019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.682019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.058207 (E_RNA) where: Base-Base interactions energy: -651.421 where: short stacking energy: -262.877 Base-Backbone interact. energy: -1.254 local terms energy: -282.382833 where: bonds (distance) C4'-P energy: -53.056 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -73.258 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -70.683 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1459.699576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.699576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.502378 (E_RNA) where: Base-Base interactions energy: -1019.340 where: short stacking energy: -458.070 Base-Backbone interact. energy: -1.168 local terms energy: -440.993996 where: bonds (distance) C4'-P energy: -66.981 bonds (distance) P-C4' energy: -81.720 flat angles C4'-P-C4' energy: -98.983 flat angles P-C4'-P energy: -65.349 tors. eta vs tors. theta energy: -127.961 Dist. restrs. and SS energy: 1.803 (S_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: 155 Temperature: 0.950000 Total energy: -1425.766781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.766781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.022100 (E_RNA) where: Base-Base interactions energy: -1009.458 where: short stacking energy: -437.603 Base-Backbone interact. energy: -1.752 local terms energy: -414.811770 where: bonds (distance) C4'-P energy: -65.427 bonds (distance) P-C4' energy: -77.752 flat angles C4'-P-C4' energy: -84.601 flat angles P-C4'-P energy: -58.702 tors. eta vs tors. theta energy: -128.330 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1395.571659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.571659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.868676 (E_RNA) where: Base-Base interactions energy: -987.425 where: short stacking energy: -430.362 Base-Backbone interact. energy: -1.946 local terms energy: -406.497768 where: bonds (distance) C4'-P energy: -70.084 bonds (distance) P-C4' energy: -66.731 flat angles C4'-P-C4' energy: -90.781 flat angles P-C4'-P energy: -54.251 tors. eta vs tors. theta energy: -124.650 Dist. restrs. and SS energy: 0.297 (S_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: 155 Temperature: 1.050000 Total energy: -1353.214236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.214236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.680933 (E_RNA) where: Base-Base interactions energy: -967.228 where: short stacking energy: -386.144 Base-Backbone interact. energy: -0.971 local terms energy: -390.481559 where: bonds (distance) C4'-P energy: -68.703 bonds (distance) P-C4' energy: -61.592 flat angles C4'-P-C4' energy: -81.592 flat angles P-C4'-P energy: -61.134 tors. eta vs tors. theta energy: -117.461 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1277.613855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.613855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.199048 (E_RNA) where: Base-Base interactions energy: -880.874 where: short stacking energy: -392.209 Base-Backbone interact. energy: -0.737 local terms energy: -396.588439 where: bonds (distance) C4'-P energy: -69.865 bonds (distance) P-C4' energy: -84.153 flat angles C4'-P-C4' energy: -74.753 flat angles P-C4'-P energy: -57.064 tors. eta vs tors. theta energy: -110.754 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1268.132584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.132584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.602631 (E_RNA) where: Base-Base interactions energy: -905.805 where: short stacking energy: -367.612 Base-Backbone interact. energy: 0.292 local terms energy: -363.089389 where: bonds (distance) C4'-P energy: -52.846 bonds (distance) P-C4' energy: -69.674 flat angles C4'-P-C4' energy: -86.499 flat angles P-C4'-P energy: -48.303 tors. eta vs tors. theta energy: -105.768 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1158.961030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.961030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.940260 (E_RNA) where: Base-Base interactions energy: -838.962 where: short stacking energy: -350.776 Base-Backbone interact. energy: 1.292 local terms energy: -322.270983 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -65.458 flat angles C4'-P-C4' energy: -72.228 flat angles P-C4'-P energy: -42.457 tors. eta vs tors. theta energy: -94.292 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1132.272255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.272255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.801012 (E_RNA) where: Base-Base interactions energy: -799.135 where: short stacking energy: -347.905 Base-Backbone interact. energy: -1.625 local terms energy: -334.040939 where: bonds (distance) C4'-P energy: -58.783 bonds (distance) P-C4' energy: -73.326 flat angles C4'-P-C4' energy: -75.297 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -87.994 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1139.440995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.440995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.470932 (E_RNA) where: Base-Base interactions energy: -788.134 where: short stacking energy: -342.381 Base-Backbone interact. energy: -0.676 local terms energy: -351.661102 where: bonds (distance) C4'-P energy: -61.118 bonds (distance) P-C4' energy: -62.620 flat angles C4'-P-C4' energy: -76.413 flat angles P-C4'-P energy: -49.004 tors. eta vs tors. theta energy: -102.506 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -944.320291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.320291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.101898 (E_RNA) where: Base-Base interactions energy: -645.617 where: short stacking energy: -284.598 Base-Backbone interact. energy: -1.563 local terms energy: -301.921967 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -67.952 flat angles C4'-P-C4' energy: -73.069 flat angles P-C4'-P energy: -43.743 tors. eta vs tors. theta energy: -72.446 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1466.144068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.144068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.542157 (E_RNA) where: Base-Base interactions energy: -1029.266 where: short stacking energy: -452.678 Base-Backbone interact. energy: -0.451 local terms energy: -437.824981 where: bonds (distance) C4'-P energy: -77.003 bonds (distance) P-C4' energy: -71.887 flat angles C4'-P-C4' energy: -89.415 flat angles P-C4'-P energy: -66.382 tors. eta vs tors. theta energy: -133.138 Dist. restrs. and SS energy: 1.398 (S_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: 156 Temperature: 0.950000 Total energy: -1408.694202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.694202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.387215 (E_RNA) where: Base-Base interactions energy: -997.641 where: short stacking energy: -438.247 Base-Backbone interact. energy: -1.883 local terms energy: -409.862930 where: bonds (distance) C4'-P energy: -74.949 bonds (distance) P-C4' energy: -72.913 flat angles C4'-P-C4' energy: -83.086 flat angles P-C4'-P energy: -53.514 tors. eta vs tors. theta energy: -125.401 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. 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: -1385.192333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.192333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.660450 (E_RNA) where: Base-Base interactions energy: -964.567 where: short stacking energy: -423.834 Base-Backbone interact. energy: -1.066 local terms energy: -420.027288 where: bonds (distance) C4'-P energy: -80.765 bonds (distance) P-C4' energy: -72.410 flat angles C4'-P-C4' energy: -88.655 flat angles P-C4'-P energy: -53.309 tors. eta vs tors. theta energy: -124.888 Dist. restrs. and SS energy: 0.468 (S_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: 156 Temperature: 1.050000 Total energy: -1372.797628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.797628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.007056 (E_RNA) where: Base-Base interactions energy: -968.377 where: short stacking energy: -402.701 Base-Backbone interact. energy: -1.590 local terms energy: -408.039106 where: bonds (distance) C4'-P energy: -69.093 bonds (distance) P-C4' energy: -81.617 flat angles C4'-P-C4' energy: -84.614 flat angles P-C4'-P energy: -50.221 tors. eta vs tors. theta energy: -122.495 Dist. restrs. and SS energy: 5.209 (S_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: -1300.315851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.315851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.246303 (E_RNA) where: Base-Base interactions energy: -935.433 where: short stacking energy: -386.495 Base-Backbone interact. energy: -1.704 local terms energy: -364.108443 where: bonds (distance) C4'-P energy: -69.872 bonds (distance) P-C4' energy: -67.999 flat angles C4'-P-C4' energy: -74.614 flat angles P-C4'-P energy: -40.836 tors. eta vs tors. theta energy: -110.788 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. 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: -1238.995822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.995822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.409068 (E_RNA) where: Base-Base interactions energy: -873.274 where: short stacking energy: -376.267 Base-Backbone interact. energy: -0.790 local terms energy: -365.345611 where: bonds (distance) C4'-P energy: -68.557 bonds (distance) P-C4' energy: -67.566 flat angles C4'-P-C4' energy: -76.911 flat angles P-C4'-P energy: -49.467 tors. eta vs tors. theta energy: -102.845 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1178.759912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.759912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.405392 (E_RNA) where: Base-Base interactions energy: -847.353 where: short stacking energy: -362.778 Base-Backbone interact. energy: -0.350 local terms energy: -331.702239 where: bonds (distance) C4'-P energy: -64.255 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -65.650 flat angles P-C4'-P energy: -46.971 tors. eta vs tors. theta energy: -100.252 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1140.978498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.978498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.141759 (E_RNA) where: Base-Base interactions energy: -796.095 where: short stacking energy: -334.107 Base-Backbone interact. energy: 1.653 local terms energy: -347.699703 where: bonds (distance) C4'-P energy: -64.396 bonds (distance) P-C4' energy: -63.414 flat angles C4'-P-C4' energy: -70.045 flat angles P-C4'-P energy: -51.469 tors. eta vs tors. theta energy: -98.377 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. 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: -1091.260750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.260750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.214879 (E_RNA) where: Base-Base interactions energy: -785.289 where: short stacking energy: -323.770 Base-Backbone interact. energy: -0.494 local terms energy: -306.431707 where: bonds (distance) C4'-P energy: -56.327 bonds (distance) P-C4' energy: -61.096 flat angles C4'-P-C4' energy: -67.608 flat angles P-C4'-P energy: -43.279 tors. eta vs tors. theta energy: -78.122 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -969.758534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.758534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.667772 (E_RNA) where: Base-Base interactions energy: -691.437 where: short stacking energy: -287.262 Base-Backbone interact. energy: 9.296 local terms energy: -291.526176 where: bonds (distance) C4'-P energy: -77.479 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -62.557 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -63.329 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1457.335468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.335468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.402139 (E_RNA) where: Base-Base interactions energy: -1029.709 where: short stacking energy: -454.380 Base-Backbone interact. energy: -1.117 local terms energy: -427.576129 where: bonds (distance) C4'-P energy: -74.765 bonds (distance) P-C4' energy: -72.532 flat angles C4'-P-C4' energy: -91.304 flat angles P-C4'-P energy: -61.687 tors. eta vs tors. theta energy: -127.288 Dist. restrs. and SS energy: 1.067 (S_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: 157 Temperature: 0.950000 Total energy: -1421.190953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.190953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.819160 (E_RNA) where: Base-Base interactions energy: -995.833 where: short stacking energy: -442.053 Base-Backbone interact. energy: -2.792 local terms energy: -423.194660 where: bonds (distance) C4'-P energy: -72.343 bonds (distance) P-C4' energy: -70.499 flat angles C4'-P-C4' energy: -88.425 flat angles P-C4'-P energy: -61.035 tors. eta vs tors. theta energy: -130.894 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1378.651587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.651587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.431522 (E_RNA) where: Base-Base interactions energy: -966.721 where: short stacking energy: -438.599 Base-Backbone interact. energy: -2.066 local terms energy: -410.645296 where: bonds (distance) C4'-P energy: -66.819 bonds (distance) P-C4' energy: -69.632 flat angles C4'-P-C4' energy: -88.814 flat angles P-C4'-P energy: -65.167 tors. eta vs tors. theta energy: -120.213 Dist. restrs. and SS energy: 0.780 (S_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: 157 Temperature: 1.050000 Total energy: -1354.817102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.817102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.441542 (E_RNA) where: Base-Base interactions energy: -983.916 where: short stacking energy: -389.696 Base-Backbone interact. energy: -1.253 local terms energy: -372.272976 where: bonds (distance) C4'-P energy: -73.023 bonds (distance) P-C4' energy: -62.965 flat angles C4'-P-C4' energy: -75.864 flat angles P-C4'-P energy: -49.372 tors. eta vs tors. theta energy: -111.049 Dist. restrs. and SS energy: 2.624 (S_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: -1276.617866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.617866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.179895 (E_RNA) where: Base-Base interactions energy: -910.051 where: short stacking energy: -405.450 Base-Backbone interact. energy: -1.274 local terms energy: -365.855134 where: bonds (distance) C4'-P energy: -70.513 bonds (distance) P-C4' energy: -64.686 flat angles C4'-P-C4' energy: -65.713 flat angles P-C4'-P energy: -51.147 tors. eta vs tors. theta energy: -113.796 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1235.158846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.158846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.958062 (E_RNA) where: Base-Base interactions energy: -870.650 where: short stacking energy: -347.692 Base-Backbone interact. energy: -1.664 local terms energy: -363.644324 where: bonds (distance) C4'-P energy: -72.690 bonds (distance) P-C4' energy: -72.073 flat angles C4'-P-C4' energy: -75.105 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -103.448 Dist. restrs. and SS energy: 0.799 (S_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: 157 Temperature: 1.200000 Total energy: -1245.661118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.661118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.088258 (E_RNA) where: Base-Base interactions energy: -867.124 where: short stacking energy: -379.908 Base-Backbone interact. energy: -1.118 local terms energy: -377.846698 where: bonds (distance) C4'-P energy: -64.367 bonds (distance) P-C4' energy: -69.604 flat angles C4'-P-C4' energy: -79.847 flat angles P-C4'-P energy: -55.671 tors. eta vs tors. theta energy: -108.358 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1121.159218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.159218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.640024 (E_RNA) where: Base-Base interactions energy: -785.686 where: short stacking energy: -327.391 Base-Backbone interact. energy: -1.020 local terms energy: -335.933725 where: bonds (distance) C4'-P energy: -63.279 bonds (distance) P-C4' energy: -64.593 flat angles C4'-P-C4' energy: -77.520 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -87.942 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. 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: -1116.793744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.793744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.510419 (E_RNA) where: Base-Base interactions energy: -808.315 where: short stacking energy: -328.674 Base-Backbone interact. energy: -1.081 local terms energy: -308.114003 where: bonds (distance) C4'-P energy: -60.746 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -67.703 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -93.691 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -958.100513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.100513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.167645 (E_RNA) where: Base-Base interactions energy: -672.692 where: short stacking energy: -276.109 Base-Backbone interact. energy: -1.659 local terms energy: -284.817147 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -68.268 flat angles C4'-P-C4' energy: -70.821 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -70.626 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1453.224239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.224239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.218092 (E_RNA) where: Base-Base interactions energy: -1034.536 where: short stacking energy: -444.978 Base-Backbone interact. energy: -1.639 local terms energy: -418.043311 where: bonds (distance) C4'-P energy: -70.635 bonds (distance) P-C4' energy: -81.972 flat angles C4'-P-C4' energy: -88.955 flat angles P-C4'-P energy: -56.582 tors. eta vs tors. theta energy: -119.898 Dist. restrs. and SS energy: 0.994 (S_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: 158 Temperature: 0.950000 Total energy: -1427.603672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.603672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.175012 (E_RNA) where: Base-Base interactions energy: -988.836 where: short stacking energy: -431.919 Base-Backbone interact. energy: -0.369 local terms energy: -438.969547 where: bonds (distance) C4'-P energy: -67.757 bonds (distance) P-C4' energy: -78.853 flat angles C4'-P-C4' energy: -95.567 flat angles P-C4'-P energy: -67.796 tors. eta vs tors. theta energy: -128.997 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1395.018597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.018597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.841427 (E_RNA) where: Base-Base interactions energy: -973.713 where: short stacking energy: -421.034 Base-Backbone interact. energy: -2.250 local terms energy: -419.879038 where: bonds (distance) C4'-P energy: -78.635 bonds (distance) P-C4' energy: -78.154 flat angles C4'-P-C4' energy: -85.323 flat angles P-C4'-P energy: -55.312 tors. eta vs tors. theta energy: -122.455 Dist. restrs. and SS energy: 0.823 (S_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: 158 Temperature: 1.050000 Total energy: -1342.519772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.519772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.494173 (E_RNA) where: Base-Base interactions energy: -964.367 where: short stacking energy: -405.365 Base-Backbone interact. energy: -0.432 local terms energy: -382.694989 where: bonds (distance) C4'-P energy: -68.811 bonds (distance) P-C4' energy: -73.478 flat angles C4'-P-C4' energy: -80.363 flat angles P-C4'-P energy: -47.804 tors. eta vs tors. theta energy: -112.239 Dist. restrs. and SS energy: 4.974 (S_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: -1321.878686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.878686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.996890 (E_RNA) where: Base-Base interactions energy: -924.361 where: short stacking energy: -398.483 Base-Backbone interact. energy: -1.130 local terms energy: -397.506051 where: bonds (distance) C4'-P energy: -71.716 bonds (distance) P-C4' energy: -76.148 flat angles C4'-P-C4' energy: -70.138 flat angles P-C4'-P energy: -59.834 tors. eta vs tors. theta energy: -119.670 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1240.914944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.914944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.420255 (E_RNA) where: Base-Base interactions energy: -866.372 where: short stacking energy: -372.815 Base-Backbone interact. energy: -1.422 local terms energy: -373.625709 where: bonds (distance) C4'-P energy: -64.072 bonds (distance) P-C4' energy: -64.971 flat angles C4'-P-C4' energy: -85.172 flat angles P-C4'-P energy: -56.033 tors. eta vs tors. theta energy: -103.377 Dist. restrs. and SS energy: 0.505 (S_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: 158 Temperature: 1.200000 Total energy: -1240.999756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.999756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.972119 (E_RNA) where: Base-Base interactions energy: -883.548 where: short stacking energy: -374.911 Base-Backbone interact. energy: -1.357 local terms energy: -357.067457 where: bonds (distance) C4'-P energy: -56.924 bonds (distance) P-C4' energy: -65.830 flat angles C4'-P-C4' energy: -87.332 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -109.347 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1102.702010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.702010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.072795 (E_RNA) where: Base-Base interactions energy: -784.284 where: short stacking energy: -331.225 Base-Backbone interact. energy: -2.270 local terms energy: -319.519743 where: bonds (distance) C4'-P energy: -58.057 bonds (distance) P-C4' energy: -72.513 flat angles C4'-P-C4' energy: -68.168 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -82.754 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1122.945350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.945350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.438739 (E_RNA) where: Base-Base interactions energy: -775.365 where: short stacking energy: -313.594 Base-Backbone interact. energy: 1.143 local terms energy: -349.216064 where: bonds (distance) C4'-P energy: -63.226 bonds (distance) P-C4' energy: -64.736 flat angles C4'-P-C4' energy: -78.518 flat angles P-C4'-P energy: -50.945 tors. eta vs tors. theta energy: -91.790 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -886.378643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.378643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.423816 (E_RNA) where: Base-Base interactions energy: -627.354 where: short stacking energy: -252.086 Base-Backbone interact. energy: -1.786 local terms energy: -259.282945 where: bonds (distance) C4'-P energy: -58.262 bonds (distance) P-C4' energy: -60.959 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1445.207442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.207442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.667449 (E_RNA) where: Base-Base interactions energy: -1016.285 where: short stacking energy: -444.559 Base-Backbone interact. energy: -0.756 local terms energy: -428.626228 where: bonds (distance) C4'-P energy: -75.403 bonds (distance) P-C4' energy: -83.409 flat angles C4'-P-C4' energy: -90.152 flat angles P-C4'-P energy: -51.439 tors. eta vs tors. theta energy: -128.222 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1423.706124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.706124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.018336 (E_RNA) where: Base-Base interactions energy: -992.673 where: short stacking energy: -436.820 Base-Backbone interact. energy: -1.370 local terms energy: -429.975000 where: bonds (distance) C4'-P energy: -76.185 bonds (distance) P-C4' energy: -79.796 flat angles C4'-P-C4' energy: -95.608 flat angles P-C4'-P energy: -53.816 tors. eta vs tors. theta energy: -124.569 Dist. restrs. and SS energy: 0.312 (S_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: 159 Temperature: 1.000000 Total energy: -1412.876197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.876197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.316393 (E_RNA) where: Base-Base interactions energy: -994.719 where: short stacking energy: -432.367 Base-Backbone interact. energy: 2.300 local terms energy: -420.897536 where: bonds (distance) C4'-P energy: -65.375 bonds (distance) P-C4' energy: -78.128 flat angles C4'-P-C4' energy: -88.826 flat angles P-C4'-P energy: -59.449 tors. eta vs tors. theta energy: -129.121 Dist. restrs. and SS energy: 0.440 (S_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: 159 Temperature: 1.050000 Total energy: -1341.154761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.154761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.562775 (E_RNA) where: Base-Base interactions energy: -954.339 where: short stacking energy: -418.864 Base-Backbone interact. energy: 5.684 local terms energy: -395.908125 where: bonds (distance) C4'-P energy: -71.284 bonds (distance) P-C4' energy: -60.567 flat angles C4'-P-C4' energy: -79.798 flat angles P-C4'-P energy: -61.103 tors. eta vs tors. theta energy: -123.155 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1346.024862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.024862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.563884 (E_RNA) where: Base-Base interactions energy: -962.534 where: short stacking energy: -426.187 Base-Backbone interact. energy: -1.638 local terms energy: -382.392193 where: bonds (distance) C4'-P energy: -66.371 bonds (distance) P-C4' energy: -65.579 flat angles C4'-P-C4' energy: -81.705 flat angles P-C4'-P energy: -44.513 tors. eta vs tors. theta energy: -124.225 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1248.404064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.404064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.206784 (E_RNA) where: Base-Base interactions energy: -896.277 where: short stacking energy: -366.992 Base-Backbone interact. energy: 1.007 local terms energy: -353.936444 where: bonds (distance) C4'-P energy: -59.503 bonds (distance) P-C4' energy: -62.712 flat angles C4'-P-C4' energy: -79.801 flat angles P-C4'-P energy: -49.163 tors. eta vs tors. theta energy: -102.758 Dist. restrs. and SS energy: 0.803 (S_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: -1213.188600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.188600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.188728 (E_RNA) where: Base-Base interactions energy: -856.945 where: short stacking energy: -370.224 Base-Backbone interact. energy: -0.975 local terms energy: -356.268432 where: bonds (distance) C4'-P energy: -57.012 bonds (distance) P-C4' energy: -66.368 flat angles C4'-P-C4' energy: -74.181 flat angles P-C4'-P energy: -54.848 tors. eta vs tors. theta energy: -103.859 Dist. restrs. and SS energy: 1.000 (S_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: 159 Temperature: 1.250000 Total energy: -1152.178118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.178118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.343311 (E_RNA) where: Base-Base interactions energy: -806.505 where: short stacking energy: -342.684 Base-Backbone interact. energy: -0.077 local terms energy: -346.761134 where: bonds (distance) C4'-P energy: -66.529 bonds (distance) P-C4' energy: -59.457 flat angles C4'-P-C4' energy: -72.941 flat angles P-C4'-P energy: -45.094 tors. eta vs tors. theta energy: -102.741 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. 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: -1080.027014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.027014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.262395 (E_RNA) where: Base-Base interactions energy: -761.651 where: short stacking energy: -311.491 Base-Backbone interact. energy: 0.254 local terms energy: -322.865077 where: bonds (distance) C4'-P energy: -59.208 bonds (distance) P-C4' energy: -68.709 flat angles C4'-P-C4' energy: -63.321 flat angles P-C4'-P energy: -48.443 tors. eta vs tors. theta energy: -83.183 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -953.366343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.366343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.487492 (E_RNA) where: Base-Base interactions energy: -668.179 where: short stacking energy: -279.270 Base-Backbone interact. energy: -4.935 local terms energy: -283.373327 where: bonds (distance) C4'-P energy: -52.452 bonds (distance) P-C4' energy: -63.780 flat angles C4'-P-C4' energy: -73.424 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -55.861 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1460.081733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.081733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.390650 (E_RNA) where: Base-Base interactions energy: -1039.159 where: short stacking energy: -453.032 Base-Backbone interact. energy: 1.263 local terms energy: -422.494219 where: bonds (distance) C4'-P energy: -66.326 bonds (distance) P-C4' energy: -76.419 flat angles C4'-P-C4' energy: -91.387 flat angles P-C4'-P energy: -58.131 tors. eta vs tors. theta energy: -130.230 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1417.952777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.952777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.286556 (E_RNA) where: Base-Base interactions energy: -1016.667 where: short stacking energy: -440.362 Base-Backbone interact. energy: -0.747 local terms energy: -400.872381 where: bonds (distance) C4'-P energy: -67.087 bonds (distance) P-C4' energy: -67.210 flat angles C4'-P-C4' energy: -89.761 flat angles P-C4'-P energy: -53.455 tors. eta vs tors. theta energy: -123.360 Dist. restrs. and SS energy: 0.334 (S_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: 160 Temperature: 1.000000 Total energy: -1396.405099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.405099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.378774 (E_RNA) where: Base-Base interactions energy: -982.274 where: short stacking energy: -417.524 Base-Backbone interact. energy: -0.121 local terms energy: -414.983774 where: bonds (distance) C4'-P energy: -70.305 bonds (distance) P-C4' energy: -65.615 flat angles C4'-P-C4' energy: -85.596 flat angles P-C4'-P energy: -63.608 tors. eta vs tors. theta energy: -129.860 Dist. restrs. and SS energy: 0.974 (S_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: 160 Temperature: 1.050000 Total energy: -1354.012455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.012455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.776271 (E_RNA) where: Base-Base interactions energy: -964.590 where: short stacking energy: -415.291 Base-Backbone interact. energy: 4.182 local terms energy: -397.367854 where: bonds (distance) C4'-P energy: -72.517 bonds (distance) P-C4' energy: -70.113 flat angles C4'-P-C4' energy: -86.955 flat angles P-C4'-P energy: -49.609 tors. eta vs tors. theta energy: -118.175 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1333.980937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.980937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.899908 (E_RNA) where: Base-Base interactions energy: -958.422 where: short stacking energy: -395.552 Base-Backbone interact. energy: -0.706 local terms energy: -375.771630 where: bonds (distance) C4'-P energy: -69.804 bonds (distance) P-C4' energy: -62.928 flat angles C4'-P-C4' energy: -75.280 flat angles P-C4'-P energy: -53.789 tors. eta vs tors. theta energy: -113.970 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1253.431718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.431718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.425669 (E_RNA) where: Base-Base interactions energy: -877.625 where: short stacking energy: -366.284 Base-Backbone interact. energy: -1.750 local terms energy: -375.050940 where: bonds (distance) C4'-P energy: -61.095 bonds (distance) P-C4' energy: -75.683 flat angles C4'-P-C4' energy: -73.133 flat angles P-C4'-P energy: -56.742 tors. eta vs tors. theta energy: -108.398 Dist. restrs. and SS energy: 0.994 (S_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: -1240.547631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.547631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.414193 (E_RNA) where: Base-Base interactions energy: -875.508 where: short stacking energy: -372.223 Base-Backbone interact. energy: -0.991 local terms energy: -364.915505 where: bonds (distance) C4'-P energy: -49.798 bonds (distance) P-C4' energy: -65.241 flat angles C4'-P-C4' energy: -82.684 flat angles P-C4'-P energy: -59.989 tors. eta vs tors. theta energy: -107.204 Dist. restrs. and SS energy: 0.867 (S_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: 160 Temperature: 1.250000 Total energy: -1199.822276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.822276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.658424 (E_RNA) where: Base-Base interactions energy: -850.249 where: short stacking energy: -370.492 Base-Backbone interact. energy: -0.541 local terms energy: -349.868718 where: bonds (distance) C4'-P energy: -60.418 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -78.657 flat angles P-C4'-P energy: -48.430 tors. eta vs tors. theta energy: -103.297 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. 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: -1073.771982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.771982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.022950 (E_RNA) where: Base-Base interactions energy: -767.517 where: short stacking energy: -324.475 Base-Backbone interact. energy: -1.364 local terms energy: -307.142218 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -56.249 flat angles C4'-P-C4' energy: -68.244 flat angles P-C4'-P energy: -47.254 tors. eta vs tors. theta energy: -89.426 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -999.995273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.995273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.479013 (E_RNA) where: Base-Base interactions energy: -723.694 where: short stacking energy: -286.895 Base-Backbone interact. energy: 2.881 local terms energy: -280.666533 where: bonds (distance) C4'-P energy: -59.505 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -65.596 flat angles P-C4'-P energy: -42.146 tors. eta vs tors. theta energy: -67.522 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1463.131866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.131866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.252185 (E_RNA) where: Base-Base interactions energy: -1038.052 where: short stacking energy: -452.773 Base-Backbone interact. energy: -1.397 local terms energy: -423.802909 where: bonds (distance) C4'-P energy: -75.343 bonds (distance) P-C4' energy: -72.391 flat angles C4'-P-C4' energy: -90.399 flat angles P-C4'-P energy: -56.537 tors. eta vs tors. theta energy: -129.133 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1446.322763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.322763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.611471 (E_RNA) where: Base-Base interactions energy: -1015.338 where: short stacking energy: -443.946 Base-Backbone interact. energy: -3.697 local terms energy: -427.575752 where: bonds (distance) C4'-P energy: -68.302 bonds (distance) P-C4' energy: -86.149 flat angles C4'-P-C4' energy: -88.474 flat angles P-C4'-P energy: -54.685 tors. eta vs tors. theta energy: -129.966 Dist. restrs. and SS energy: 0.289 (S_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: 161 Temperature: 1.000000 Total energy: -1406.851687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.851687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.700174 (E_RNA) where: Base-Base interactions energy: -975.452 where: short stacking energy: -415.600 Base-Backbone interact. energy: -2.842 local terms energy: -429.405522 where: bonds (distance) C4'-P energy: -77.003 bonds (distance) P-C4' energy: -68.190 flat angles C4'-P-C4' energy: -89.093 flat angles P-C4'-P energy: -65.046 tors. eta vs tors. theta energy: -130.074 Dist. restrs. and SS energy: 0.848 (S_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: 161 Temperature: 1.050000 Total energy: -1343.426190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.426190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.899123 (E_RNA) where: Base-Base interactions energy: -960.441 where: short stacking energy: -419.765 Base-Backbone interact. energy: 0.221 local terms energy: -383.679184 where: bonds (distance) C4'-P energy: -61.129 bonds (distance) P-C4' energy: -67.856 flat angles C4'-P-C4' energy: -85.031 flat angles P-C4'-P energy: -55.721 tors. eta vs tors. theta energy: -113.943 Dist. restrs. and SS energy: 0.473 (S_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: 161 Temperature: 1.100000 Total energy: -1340.016592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.016592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.293859 (E_RNA) where: Base-Base interactions energy: -943.694 where: short stacking energy: -419.443 Base-Backbone interact. energy: -0.489 local terms energy: -399.110442 where: bonds (distance) C4'-P energy: -60.807 bonds (distance) P-C4' energy: -68.164 flat angles C4'-P-C4' energy: -91.333 flat angles P-C4'-P energy: -52.534 tors. eta vs tors. theta energy: -126.272 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1260.628994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.628994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.051857 (E_RNA) where: Base-Base interactions energy: -884.812 where: short stacking energy: -374.947 Base-Backbone interact. energy: -0.954 local terms energy: -375.285669 where: bonds (distance) C4'-P energy: -56.801 bonds (distance) P-C4' energy: -67.797 flat angles C4'-P-C4' energy: -77.901 flat angles P-C4'-P energy: -56.216 tors. eta vs tors. theta energy: -116.570 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1200.359837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.359837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.898527 (E_RNA) where: Base-Base interactions energy: -847.505 where: short stacking energy: -359.113 Base-Backbone interact. energy: -0.868 local terms energy: -352.525399 where: bonds (distance) C4'-P energy: -58.041 bonds (distance) P-C4' energy: -73.650 flat angles C4'-P-C4' energy: -67.321 flat angles P-C4'-P energy: -43.587 tors. eta vs tors. theta energy: -109.927 Dist. restrs. and SS energy: 0.539 (S_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: 161 Temperature: 1.250000 Total energy: -1147.105012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.105012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.791831 (E_RNA) where: Base-Base interactions energy: -802.929 where: short stacking energy: -342.883 Base-Backbone interact. energy: 1.640 local terms energy: -346.502794 where: bonds (distance) C4'-P energy: -59.509 bonds (distance) P-C4' energy: -62.226 flat angles C4'-P-C4' energy: -77.827 flat angles P-C4'-P energy: -50.724 tors. eta vs tors. theta energy: -96.217 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. 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: -1080.403360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.403360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.442877 (E_RNA) where: Base-Base interactions energy: -754.481 where: short stacking energy: -323.144 Base-Backbone interact. energy: -1.270 local terms energy: -330.692049 where: bonds (distance) C4'-P energy: -59.176 bonds (distance) P-C4' energy: -61.782 flat angles C4'-P-C4' energy: -66.044 flat angles P-C4'-P energy: -45.598 tors. eta vs tors. theta energy: -98.092 Dist. restrs. and SS energy: 6.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1012.461153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.461153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.581690 (E_RNA) where: Base-Base interactions energy: -707.981 where: short stacking energy: -287.387 Base-Backbone interact. energy: -1.113 local terms energy: -304.487238 where: bonds (distance) C4'-P energy: -70.968 bonds (distance) P-C4' energy: -57.917 flat angles C4'-P-C4' energy: -61.327 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -75.728 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1455.006080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.006080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.341178 (E_RNA) where: Base-Base interactions energy: -1017.328 where: short stacking energy: -433.724 Base-Backbone interact. energy: -1.656 local terms energy: -436.358019 where: bonds (distance) C4'-P energy: -67.457 bonds (distance) P-C4' energy: -81.776 flat angles C4'-P-C4' energy: -92.125 flat angles P-C4'-P energy: -68.968 tors. eta vs tors. theta energy: -126.032 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1411.973219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.973219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.382642 (E_RNA) where: Base-Base interactions energy: -983.968 where: short stacking energy: -433.966 Base-Backbone interact. energy: -0.683 local terms energy: -427.731589 where: bonds (distance) C4'-P energy: -68.018 bonds (distance) P-C4' energy: -82.009 flat angles C4'-P-C4' energy: -92.417 flat angles P-C4'-P energy: -60.886 tors. eta vs tors. theta energy: -124.401 Dist. restrs. and SS energy: 0.409 (S_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: 162 Temperature: 1.000000 Total energy: -1391.429238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.429238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.092930 (E_RNA) where: Base-Base interactions energy: -966.559 where: short stacking energy: -428.384 Base-Backbone interact. energy: -2.722 local terms energy: -422.811944 where: bonds (distance) C4'-P energy: -78.748 bonds (distance) P-C4' energy: -79.151 flat angles C4'-P-C4' energy: -85.064 flat angles P-C4'-P energy: -62.169 tors. eta vs tors. theta energy: -117.680 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1346.044084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.044084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.544135 (E_RNA) where: Base-Base interactions energy: -950.023 where: short stacking energy: -396.972 Base-Backbone interact. energy: 0.042 local terms energy: -396.563865 where: bonds (distance) C4'-P energy: -65.310 bonds (distance) P-C4' energy: -75.281 flat angles C4'-P-C4' energy: -82.641 flat angles P-C4'-P energy: -53.251 tors. eta vs tors. theta energy: -120.081 Dist. restrs. and SS energy: 0.500 (S_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: 162 Temperature: 1.100000 Total energy: -1324.346654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.346654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.023166 (E_RNA) where: Base-Base interactions energy: -931.634 where: short stacking energy: -399.844 Base-Backbone interact. energy: -1.827 local terms energy: -393.561997 where: bonds (distance) C4'-P energy: -70.906 bonds (distance) P-C4' energy: -60.999 flat angles C4'-P-C4' energy: -87.710 flat angles P-C4'-P energy: -45.709 tors. eta vs tors. theta energy: -128.237 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1246.079241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.079241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.195428 (E_RNA) where: Base-Base interactions energy: -889.253 where: short stacking energy: -368.678 Base-Backbone interact. energy: -1.785 local terms energy: -356.157915 where: bonds (distance) C4'-P energy: -59.994 bonds (distance) P-C4' energy: -62.076 flat angles C4'-P-C4' energy: -75.912 flat angles P-C4'-P energy: -54.162 tors. eta vs tors. theta energy: -104.015 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1190.270547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.270547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.873963 (E_RNA) where: Base-Base interactions energy: -851.525 where: short stacking energy: -356.756 Base-Backbone interact. energy: -0.289 local terms energy: -339.059744 where: bonds (distance) C4'-P energy: -69.181 bonds (distance) P-C4' energy: -68.262 flat angles C4'-P-C4' energy: -82.509 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -97.648 Dist. restrs. and SS energy: 0.603 (S_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: 162 Temperature: 1.250000 Total energy: -1184.134362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.134362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.616306 (E_RNA) where: Base-Base interactions energy: -844.630 where: short stacking energy: -368.963 Base-Backbone interact. energy: -1.288 local terms energy: -339.697689 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -54.782 flat angles C4'-P-C4' energy: -80.292 flat angles P-C4'-P energy: -46.959 tors. eta vs tors. theta energy: -111.843 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. 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: -1115.517656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.517656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.085875 (E_RNA) where: Base-Base interactions energy: -791.822 where: short stacking energy: -345.468 Base-Backbone interact. energy: -2.938 local terms energy: -326.325329 where: bonds (distance) C4'-P energy: -58.398 bonds (distance) P-C4' energy: -65.591 flat angles C4'-P-C4' energy: -68.726 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -102.855 Dist. restrs. and SS energy: 5.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -971.677887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.677887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.346031 (E_RNA) where: Base-Base interactions energy: -693.790 where: short stacking energy: -284.366 Base-Backbone interact. energy: 1.571 local terms energy: -281.126945 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -62.178 flat angles C4'-P-C4' energy: -67.340 flat angles P-C4'-P energy: -48.668 tors. eta vs tors. theta energy: -64.014 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1447.979589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.979589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.501610 (E_RNA) where: Base-Base interactions energy: -1023.064 where: short stacking energy: -448.922 Base-Backbone interact. energy: -2.234 local terms energy: -423.203085 where: bonds (distance) C4'-P energy: -65.218 bonds (distance) P-C4' energy: -78.043 flat angles C4'-P-C4' energy: -89.321 flat angles P-C4'-P energy: -64.205 tors. eta vs tors. theta energy: -126.415 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1407.158582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.158582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.670308 (E_RNA) where: Base-Base interactions energy: -992.779 where: short stacking energy: -442.893 Base-Backbone interact. energy: -1.650 local terms energy: -413.240687 where: bonds (distance) C4'-P energy: -73.180 bonds (distance) P-C4' energy: -70.328 flat angles C4'-P-C4' energy: -89.475 flat angles P-C4'-P energy: -53.062 tors. eta vs tors. theta energy: -127.196 Dist. restrs. and SS energy: 0.512 (S_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: 163 Temperature: 1.000000 Total energy: -1376.869374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.869374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.505518 (E_RNA) where: Base-Base interactions energy: -976.646 where: short stacking energy: -424.935 Base-Backbone interact. energy: 2.287 local terms energy: -403.146971 where: bonds (distance) C4'-P energy: -76.289 bonds (distance) P-C4' energy: -67.837 flat angles C4'-P-C4' energy: -90.535 flat angles P-C4'-P energy: -43.285 tors. eta vs tors. theta energy: -125.201 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1342.992584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.992584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.681310 (E_RNA) where: Base-Base interactions energy: -951.152 where: short stacking energy: -394.437 Base-Backbone interact. energy: -1.019 local terms energy: -391.510101 where: bonds (distance) C4'-P energy: -71.060 bonds (distance) P-C4' energy: -77.671 flat angles C4'-P-C4' energy: -88.414 flat angles P-C4'-P energy: -46.321 tors. eta vs tors. theta energy: -108.043 Dist. restrs. and SS energy: 0.689 (S_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: 163 Temperature: 1.100000 Total energy: -1324.540442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.540442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.046052 (E_RNA) where: Base-Base interactions energy: -949.750 where: short stacking energy: -397.401 Base-Backbone interact. energy: -1.606 local terms energy: -375.690797 where: bonds (distance) C4'-P energy: -68.536 bonds (distance) P-C4' energy: -69.544 flat angles C4'-P-C4' energy: -75.296 flat angles P-C4'-P energy: -48.692 tors. eta vs tors. theta energy: -113.623 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1227.448738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.448738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.181504 (E_RNA) where: Base-Base interactions energy: -862.299 where: short stacking energy: -357.102 Base-Backbone interact. energy: -1.493 local terms energy: -364.389743 where: bonds (distance) C4'-P energy: -67.769 bonds (distance) P-C4' energy: -69.871 flat angles C4'-P-C4' energy: -79.190 flat angles P-C4'-P energy: -47.558 tors. eta vs tors. theta energy: -100.002 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1208.469039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.469039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.033015 (E_RNA) where: Base-Base interactions energy: -853.934 where: short stacking energy: -355.789 Base-Backbone interact. energy: -1.760 local terms energy: -354.339415 where: bonds (distance) C4'-P energy: -58.650 bonds (distance) P-C4' energy: -73.985 flat angles C4'-P-C4' energy: -81.507 flat angles P-C4'-P energy: -44.202 tors. eta vs tors. theta energy: -95.996 Dist. restrs. and SS energy: 1.564 (S_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: 163 Temperature: 1.250000 Total energy: -1191.516824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.516824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.373825 (E_RNA) where: Base-Base interactions energy: -848.963 where: short stacking energy: -373.277 Base-Backbone interact. energy: -0.052 local terms energy: -343.358295 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -65.116 flat angles C4'-P-C4' energy: -77.997 flat angles P-C4'-P energy: -53.340 tors. eta vs tors. theta energy: -105.354 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. 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: -1132.718158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.718158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.705749 (E_RNA) where: Base-Base interactions energy: -772.758 where: short stacking energy: -343.266 Base-Backbone interact. energy: -1.355 local terms energy: -363.593039 where: bonds (distance) C4'-P energy: -75.505 bonds (distance) P-C4' energy: -64.070 flat angles C4'-P-C4' energy: -69.413 flat angles P-C4'-P energy: -51.287 tors. eta vs tors. theta energy: -103.318 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -964.289770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.289770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.427692 (E_RNA) where: Base-Base interactions energy: -657.361 where: short stacking energy: -272.465 Base-Backbone interact. energy: -3.299 local terms energy: -305.767020 where: bonds (distance) C4'-P energy: -61.971 bonds (distance) P-C4' energy: -68.046 flat angles C4'-P-C4' energy: -78.799 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -59.989 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1448.296073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.296073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.939332 (E_RNA) where: Base-Base interactions energy: -998.434 where: short stacking energy: -441.743 Base-Backbone interact. energy: -2.487 local terms energy: -448.018416 where: bonds (distance) C4'-P energy: -87.847 bonds (distance) P-C4' energy: -79.422 flat angles C4'-P-C4' energy: -86.410 flat angles P-C4'-P energy: -65.237 tors. eta vs tors. theta energy: -129.104 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1401.335019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.335019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.536102 (E_RNA) where: Base-Base interactions energy: -978.554 where: short stacking energy: -426.066 Base-Backbone interact. energy: -0.675 local terms energy: -422.307923 where: bonds (distance) C4'-P energy: -70.126 bonds (distance) P-C4' energy: -72.963 flat angles C4'-P-C4' energy: -90.072 flat angles P-C4'-P energy: -65.236 tors. eta vs tors. theta energy: -123.910 Dist. restrs. and SS energy: 0.201 (S_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: 164 Temperature: 1.000000 Total energy: -1391.479387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.479387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.312676 (E_RNA) where: Base-Base interactions energy: -979.196 where: short stacking energy: -430.444 Base-Backbone interact. energy: -1.285 local terms energy: -414.831283 where: bonds (distance) C4'-P energy: -63.630 bonds (distance) P-C4' energy: -80.263 flat angles C4'-P-C4' energy: -83.893 flat angles P-C4'-P energy: -64.089 tors. eta vs tors. theta energy: -122.956 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1317.016676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.016676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.439997 (E_RNA) where: Base-Base interactions energy: -933.498 where: short stacking energy: -380.039 Base-Backbone interact. energy: -1.787 local terms energy: -382.154865 where: bonds (distance) C4'-P energy: -65.738 bonds (distance) P-C4' energy: -69.168 flat angles C4'-P-C4' energy: -86.099 flat angles P-C4'-P energy: -57.076 tors. eta vs tors. theta energy: -104.074 Dist. restrs. and SS energy: 0.423 (S_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: 164 Temperature: 1.100000 Total energy: -1327.943710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.943710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.370627 (E_RNA) where: Base-Base interactions energy: -938.882 where: short stacking energy: -401.666 Base-Backbone interact. energy: -1.076 local terms energy: -392.412250 where: bonds (distance) C4'-P energy: -57.270 bonds (distance) P-C4' energy: -68.059 flat angles C4'-P-C4' energy: -84.408 flat angles P-C4'-P energy: -58.654 tors. eta vs tors. theta energy: -124.020 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1252.162654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.162654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.790543 (E_RNA) where: Base-Base interactions energy: -861.564 where: short stacking energy: -362.832 Base-Backbone interact. energy: -1.566 local terms energy: -389.661384 where: bonds (distance) C4'-P energy: -80.232 bonds (distance) P-C4' energy: -68.808 flat angles C4'-P-C4' energy: -78.375 flat angles P-C4'-P energy: -60.091 tors. eta vs tors. theta energy: -102.155 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1242.428826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.428826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.793206 (E_RNA) where: Base-Base interactions energy: -891.496 where: short stacking energy: -364.641 Base-Backbone interact. energy: -2.235 local terms energy: -349.062426 where: bonds (distance) C4'-P energy: -66.269 bonds (distance) P-C4' energy: -58.632 flat angles C4'-P-C4' energy: -73.168 flat angles P-C4'-P energy: -51.080 tors. eta vs tors. theta energy: -99.913 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1187.342197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.342197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.220968 (E_RNA) where: Base-Base interactions energy: -833.416 where: short stacking energy: -334.941 Base-Backbone interact. energy: -2.011 local terms energy: -352.793099 where: bonds (distance) C4'-P energy: -61.151 bonds (distance) P-C4' energy: -72.617 flat angles C4'-P-C4' energy: -72.208 flat angles P-C4'-P energy: -50.433 tors. eta vs tors. theta energy: -96.384 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1113.329233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.329233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.648986 (E_RNA) where: Base-Base interactions energy: -774.857 where: short stacking energy: -335.272 Base-Backbone interact. energy: -1.877 local terms energy: -343.915132 where: bonds (distance) C4'-P energy: -72.756 bonds (distance) P-C4' energy: -56.431 flat angles C4'-P-C4' energy: -75.252 flat angles P-C4'-P energy: -48.213 tors. eta vs tors. theta energy: -91.263 Dist. restrs. and SS energy: 7.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -968.959219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.959219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.572500 (E_RNA) where: Base-Base interactions energy: -662.936 where: short stacking energy: -263.012 Base-Backbone interact. energy: -1.596 local terms energy: -306.040435 where: bonds (distance) C4'-P energy: -64.648 bonds (distance) P-C4' energy: -72.316 flat angles C4'-P-C4' energy: -58.580 flat angles P-C4'-P energy: -46.779 tors. eta vs tors. theta energy: -63.718 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1442.307870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.307870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.553302 (E_RNA) where: Base-Base interactions energy: -1015.089 where: short stacking energy: -443.353 Base-Backbone interact. energy: 1.137 local terms energy: -428.600814 where: bonds (distance) C4'-P energy: -76.850 bonds (distance) P-C4' energy: -80.484 flat angles C4'-P-C4' energy: -83.671 flat angles P-C4'-P energy: -60.787 tors. eta vs tors. theta energy: -126.809 Dist. restrs. and SS energy: 0.245 (S_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: 165 Temperature: 0.950000 Total energy: -1411.286932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.286932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.498070 (E_RNA) where: Base-Base interactions energy: -977.529 where: short stacking energy: -430.393 Base-Backbone interact. energy: -2.232 local terms energy: -431.736927 where: bonds (distance) C4'-P energy: -70.368 bonds (distance) P-C4' energy: -78.132 flat angles C4'-P-C4' energy: -90.831 flat angles P-C4'-P energy: -65.203 tors. eta vs tors. theta energy: -127.204 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. 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: -1400.848604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.848604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.318602 (E_RNA) where: Base-Base interactions energy: -974.878 where: short stacking energy: -437.528 Base-Backbone interact. energy: -1.010 local terms energy: -425.430709 where: bonds (distance) C4'-P energy: -70.976 bonds (distance) P-C4' energy: -73.655 flat angles C4'-P-C4' energy: -89.929 flat angles P-C4'-P energy: -66.863 tors. eta vs tors. theta energy: -124.008 Dist. restrs. and SS energy: 0.470 (S_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: 165 Temperature: 1.050000 Total energy: -1355.734674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.734674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.239946 (E_RNA) where: Base-Base interactions energy: -975.038 where: short stacking energy: -392.278 Base-Backbone interact. energy: -2.030 local terms energy: -383.172780 where: bonds (distance) C4'-P energy: -72.280 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -86.885 flat angles P-C4'-P energy: -60.915 tors. eta vs tors. theta energy: -110.155 Dist. restrs. and SS energy: 4.505 (S_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: 165 Temperature: 1.100000 Total energy: -1305.988140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.988140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.302921 (E_RNA) where: Base-Base interactions energy: -921.296 where: short stacking energy: -367.042 Base-Backbone interact. energy: -2.099 local terms energy: -382.907887 where: bonds (distance) C4'-P energy: -63.719 bonds (distance) P-C4' energy: -79.640 flat angles C4'-P-C4' energy: -82.600 flat angles P-C4'-P energy: -46.963 tors. eta vs tors. theta energy: -109.986 Dist. restrs. and SS energy: 0.315 (S_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: 165 Temperature: 1.150000 Total energy: -1246.974254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.974254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.648022 (E_RNA) where: Base-Base interactions energy: -897.565 where: short stacking energy: -371.609 Base-Backbone interact. energy: -0.249 local terms energy: -349.834106 where: bonds (distance) C4'-P energy: -65.424 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -70.038 flat angles P-C4'-P energy: -52.091 tors. eta vs tors. theta energy: -105.747 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1237.478146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.478146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.297306 (E_RNA) where: Base-Base interactions energy: -878.924 where: short stacking energy: -369.494 Base-Backbone interact. energy: -2.544 local terms energy: -356.829482 where: bonds (distance) C4'-P energy: -56.704 bonds (distance) P-C4' energy: -65.874 flat angles C4'-P-C4' energy: -80.992 flat angles P-C4'-P energy: -52.729 tors. eta vs tors. theta energy: -100.530 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1199.083801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.083801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.798261 (E_RNA) where: Base-Base interactions energy: -856.313 where: short stacking energy: -351.006 Base-Backbone interact. energy: -2.328 local terms energy: -341.157007 where: bonds (distance) C4'-P energy: -59.822 bonds (distance) P-C4' energy: -76.961 flat angles C4'-P-C4' energy: -63.272 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -102.082 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1134.628057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.628057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.088859 (E_RNA) where: Base-Base interactions energy: -823.812 where: short stacking energy: -347.259 Base-Backbone interact. energy: 4.994 local terms energy: -323.270870 where: bonds (distance) C4'-P energy: -56.796 bonds (distance) P-C4' energy: -57.788 flat angles C4'-P-C4' energy: -57.241 flat angles P-C4'-P energy: -46.988 tors. eta vs tors. theta energy: -104.457 Dist. restrs. and SS energy: 7.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -956.999023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.999023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.453866 (E_RNA) where: Base-Base interactions energy: -664.318 where: short stacking energy: -269.223 Base-Backbone interact. energy: 0.625 local terms energy: -293.761497 where: bonds (distance) C4'-P energy: -57.079 bonds (distance) P-C4' energy: -63.740 flat angles C4'-P-C4' energy: -66.682 flat angles P-C4'-P energy: -41.330 tors. eta vs tors. theta energy: -64.931 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1444.485691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.485691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.880323 (E_RNA) where: Base-Base interactions energy: -1019.953 where: short stacking energy: -430.594 Base-Backbone interact. energy: -1.525 local terms energy: -423.402301 where: bonds (distance) C4'-P energy: -69.733 bonds (distance) P-C4' energy: -76.095 flat angles C4'-P-C4' energy: -86.860 flat angles P-C4'-P energy: -63.249 tors. eta vs tors. theta energy: -127.465 Dist. restrs. and SS energy: 0.395 (S_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: 166 Temperature: 0.950000 Total energy: -1430.017440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.017440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.861611 (E_RNA) where: Base-Base interactions energy: -994.558 where: short stacking energy: -436.576 Base-Backbone interact. energy: -1.281 local terms energy: -435.022492 where: bonds (distance) C4'-P energy: -72.220 bonds (distance) P-C4' energy: -80.241 flat angles C4'-P-C4' energy: -89.364 flat angles P-C4'-P energy: -60.824 tors. eta vs tors. theta energy: -132.374 Dist. restrs. and SS energy: 0.844 (S_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: 166 Temperature: 1.000000 Total energy: -1390.785911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.785911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.722123 (E_RNA) where: Base-Base interactions energy: -983.256 where: short stacking energy: -431.432 Base-Backbone interact. energy: -0.996 local terms energy: -410.469733 where: bonds (distance) C4'-P energy: -70.971 bonds (distance) P-C4' energy: -71.011 flat angles C4'-P-C4' energy: -91.490 flat angles P-C4'-P energy: -52.007 tors. eta vs tors. theta energy: -124.991 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1374.514392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.514392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.214603 (E_RNA) where: Base-Base interactions energy: -968.904 where: short stacking energy: -426.286 Base-Backbone interact. energy: -0.274 local terms energy: -406.036526 where: bonds (distance) C4'-P energy: -63.212 bonds (distance) P-C4' energy: -74.996 flat angles C4'-P-C4' energy: -85.926 flat angles P-C4'-P energy: -57.388 tors. eta vs tors. theta energy: -124.515 Dist. restrs. and SS energy: 0.700 (S_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: 166 Temperature: 1.100000 Total energy: -1278.656711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.656711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.256954 (E_RNA) where: Base-Base interactions energy: -915.038 where: short stacking energy: -386.620 Base-Backbone interact. energy: -2.213 local terms energy: -362.006003 where: bonds (distance) C4'-P energy: -64.521 bonds (distance) P-C4' energy: -66.562 flat angles C4'-P-C4' energy: -66.014 flat angles P-C4'-P energy: -52.356 tors. eta vs tors. theta energy: -112.553 Dist. restrs. and SS energy: 0.600 (S_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: 166 Temperature: 1.150000 Total energy: -1220.540016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.540016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.046640 (E_RNA) where: Base-Base interactions energy: -842.596 where: short stacking energy: -365.926 Base-Backbone interact. energy: -1.996 local terms energy: -376.454624 where: bonds (distance) C4'-P energy: -67.752 bonds (distance) P-C4' energy: -71.285 flat angles C4'-P-C4' energy: -73.034 flat angles P-C4'-P energy: -52.649 tors. eta vs tors. theta energy: -111.736 Dist. restrs. and SS energy: 0.507 (S_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: 166 Temperature: 1.200000 Total energy: -1234.188012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.188012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.486721 (E_RNA) where: Base-Base interactions energy: -868.423 where: short stacking energy: -362.042 Base-Backbone interact. energy: -2.288 local terms energy: -363.775206 where: bonds (distance) C4'-P energy: -54.005 bonds (distance) P-C4' energy: -69.632 flat angles C4'-P-C4' energy: -75.520 flat angles P-C4'-P energy: -49.642 tors. eta vs tors. theta energy: -114.976 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1201.767732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.767732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.745146 (E_RNA) where: Base-Base interactions energy: -849.401 where: short stacking energy: -362.528 Base-Backbone interact. energy: -1.474 local terms energy: -351.869901 where: bonds (distance) C4'-P energy: -59.858 bonds (distance) P-C4' energy: -74.581 flat angles C4'-P-C4' energy: -72.873 flat angles P-C4'-P energy: -41.504 tors. eta vs tors. theta energy: -103.054 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. 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: -1112.660882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.660882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.876361 (E_RNA) where: Base-Base interactions energy: -771.275 where: short stacking energy: -321.543 Base-Backbone interact. energy: -0.752 local terms energy: -343.849446 where: bonds (distance) C4'-P energy: -65.334 bonds (distance) P-C4' energy: -61.321 flat angles C4'-P-C4' energy: -72.095 flat angles P-C4'-P energy: -46.196 tors. eta vs tors. theta energy: -98.904 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1005.794950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.794950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.168024 (E_RNA) where: Base-Base interactions energy: -702.277 where: short stacking energy: -294.811 Base-Backbone interact. energy: -1.736 local terms energy: -303.154795 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -79.814 flat angles C4'-P-C4' energy: -63.744 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -74.866 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1444.789838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.789838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.324775 (E_RNA) where: Base-Base interactions energy: -1003.669 where: short stacking energy: -441.919 Base-Backbone interact. energy: -0.839 local terms energy: -440.816964 where: bonds (distance) C4'-P energy: -74.585 bonds (distance) P-C4' energy: -78.771 flat angles C4'-P-C4' energy: -93.888 flat angles P-C4'-P energy: -63.833 tors. eta vs tors. theta energy: -129.740 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1421.693962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.693962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.522714 (E_RNA) where: Base-Base interactions energy: -988.407 where: short stacking energy: -433.416 Base-Backbone interact. energy: 0.319 local terms energy: -436.434877 where: bonds (distance) C4'-P energy: -84.597 bonds (distance) P-C4' energy: -75.378 flat angles C4'-P-C4' energy: -84.045 flat angles P-C4'-P energy: -57.921 tors. eta vs tors. theta energy: -134.494 Dist. restrs. and SS energy: 2.829 (S_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: 167 Temperature: 1.000000 Total energy: -1385.134017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.134017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.793446 (E_RNA) where: Base-Base interactions energy: -975.169 where: short stacking energy: -413.409 Base-Backbone interact. energy: -1.381 local terms energy: -409.243504 where: bonds (distance) C4'-P energy: -78.696 bonds (distance) P-C4' energy: -72.674 flat angles C4'-P-C4' energy: -85.815 flat angles P-C4'-P energy: -47.940 tors. eta vs tors. theta energy: -124.119 Dist. restrs. and SS energy: 0.659 (S_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: 167 Temperature: 1.050000 Total energy: -1323.597937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.597937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.959100 (E_RNA) where: Base-Base interactions energy: -945.415 where: short stacking energy: -397.614 Base-Backbone interact. energy: -2.522 local terms energy: -376.021539 where: bonds (distance) C4'-P energy: -65.197 bonds (distance) P-C4' energy: -62.519 flat angles C4'-P-C4' energy: -78.525 flat angles P-C4'-P energy: -57.396 tors. eta vs tors. theta energy: -112.385 Dist. restrs. and SS energy: 0.361 (S_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: 167 Temperature: 1.100000 Total energy: -1331.411883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.411883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.779587 (E_RNA) where: Base-Base interactions energy: -929.804 where: short stacking energy: -393.658 Base-Backbone interact. energy: -0.195 local terms energy: -401.780406 where: bonds (distance) C4'-P energy: -67.655 bonds (distance) P-C4' energy: -72.626 flat angles C4'-P-C4' energy: -88.020 flat angles P-C4'-P energy: -54.890 tors. eta vs tors. theta energy: -118.589 Dist. restrs. and SS energy: 0.368 (S_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: 167 Temperature: 1.150000 Total energy: -1215.819794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.819794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.407494 (E_RNA) where: Base-Base interactions energy: -834.177 where: short stacking energy: -364.366 Base-Backbone interact. energy: -2.115 local terms energy: -381.115704 where: bonds (distance) C4'-P energy: -72.381 bonds (distance) P-C4' energy: -77.929 flat angles C4'-P-C4' energy: -81.822 flat angles P-C4'-P energy: -44.186 tors. eta vs tors. theta energy: -104.799 Dist. restrs. and SS energy: 1.588 (S_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: 167 Temperature: 1.200000 Total energy: -1262.957333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.957333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.462200 (E_RNA) where: Base-Base interactions energy: -874.181 where: short stacking energy: -358.389 Base-Backbone interact. energy: -2.186 local terms energy: -387.095395 where: bonds (distance) C4'-P energy: -72.947 bonds (distance) P-C4' energy: -69.914 flat angles C4'-P-C4' energy: -75.477 flat angles P-C4'-P energy: -54.530 tors. eta vs tors. theta energy: -114.227 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1191.061520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.061520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.860603 (E_RNA) where: Base-Base interactions energy: -847.254 where: short stacking energy: -332.984 Base-Backbone interact. energy: -2.441 local terms energy: -342.165104 where: bonds (distance) C4'-P energy: -61.665 bonds (distance) P-C4' energy: -64.777 flat angles C4'-P-C4' energy: -78.191 flat angles P-C4'-P energy: -44.616 tors. eta vs tors. theta energy: -92.916 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. 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: -1090.552579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.552579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.974517 (E_RNA) where: Base-Base interactions energy: -771.954 where: short stacking energy: -338.399 Base-Backbone interact. energy: -0.306 local terms energy: -322.714190 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -65.133 flat angles C4'-P-C4' energy: -67.036 flat angles P-C4'-P energy: -42.799 tors. eta vs tors. theta energy: -99.878 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -954.595129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.595129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.159938 (E_RNA) where: Base-Base interactions energy: -682.874 where: short stacking energy: -272.655 Base-Backbone interact. energy: -0.080 local terms energy: -273.205222 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -70.562 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -58.987 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1461.828003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.828003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.348778 (E_RNA) where: Base-Base interactions energy: -1041.847 where: short stacking energy: -450.766 Base-Backbone interact. energy: -1.199 local terms energy: -419.302712 where: bonds (distance) C4'-P energy: -62.163 bonds (distance) P-C4' energy: -79.780 flat angles C4'-P-C4' energy: -88.233 flat angles P-C4'-P energy: -62.132 tors. eta vs tors. theta energy: -126.994 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1430.087195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.087195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.872915 (E_RNA) where: Base-Base interactions energy: -1012.817 where: short stacking energy: -453.153 Base-Backbone interact. energy: -0.911 local terms energy: -419.145638 where: bonds (distance) C4'-P energy: -61.863 bonds (distance) P-C4' energy: -76.936 flat angles C4'-P-C4' energy: -92.344 flat angles P-C4'-P energy: -63.569 tors. eta vs tors. theta energy: -124.433 Dist. restrs. and SS energy: 2.786 (S_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: 168 Temperature: 1.000000 Total energy: -1388.640600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.640600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.450328 (E_RNA) where: Base-Base interactions energy: -979.008 where: short stacking energy: -420.002 Base-Backbone interact. energy: -1.356 local terms energy: -409.086022 where: bonds (distance) C4'-P energy: -58.860 bonds (distance) P-C4' energy: -70.489 flat angles C4'-P-C4' energy: -93.183 flat angles P-C4'-P energy: -59.136 tors. eta vs tors. theta energy: -127.418 Dist. restrs. and SS energy: 0.810 (S_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: 168 Temperature: 1.050000 Total energy: -1329.682764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.682764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.400017 (E_RNA) where: Base-Base interactions energy: -933.097 where: short stacking energy: -383.035 Base-Backbone interact. energy: 0.009 local terms energy: -397.312568 where: bonds (distance) C4'-P energy: -69.732 bonds (distance) P-C4' energy: -77.768 flat angles C4'-P-C4' energy: -80.191 flat angles P-C4'-P energy: -57.006 tors. eta vs tors. theta energy: -112.616 Dist. restrs. and SS energy: 0.717 (S_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: 168 Temperature: 1.100000 Total energy: -1337.597733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.597733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.329737 (E_RNA) where: Base-Base interactions energy: -950.953 where: short stacking energy: -413.543 Base-Backbone interact. energy: -2.122 local terms energy: -385.254819 where: bonds (distance) C4'-P energy: -62.830 bonds (distance) P-C4' energy: -56.307 flat angles C4'-P-C4' energy: -85.476 flat angles P-C4'-P energy: -62.101 tors. eta vs tors. theta energy: -118.541 Dist. restrs. and SS energy: 0.732 (S_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: 168 Temperature: 1.150000 Total energy: -1239.954561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.954561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.027545 (E_RNA) where: Base-Base interactions energy: -861.784 where: short stacking energy: -358.547 Base-Backbone interact. energy: -1.733 local terms energy: -377.511372 where: bonds (distance) C4'-P energy: -67.827 bonds (distance) P-C4' energy: -70.088 flat angles C4'-P-C4' energy: -79.897 flat angles P-C4'-P energy: -49.625 tors. eta vs tors. theta energy: -110.074 Dist. restrs. and SS energy: 1.073 (S_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: 168 Temperature: 1.200000 Total energy: -1232.775672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.775672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.119483 (E_RNA) where: Base-Base interactions energy: -882.918 where: short stacking energy: -374.755 Base-Backbone interact. energy: -0.310 local terms energy: -350.890809 where: bonds (distance) C4'-P energy: -64.896 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -83.755 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -109.625 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1205.325055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.325055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.529293 (E_RNA) where: Base-Base interactions energy: -842.350 where: short stacking energy: -354.626 Base-Backbone interact. energy: 1.285 local terms energy: -365.464761 where: bonds (distance) C4'-P energy: -55.627 bonds (distance) P-C4' energy: -70.454 flat angles C4'-P-C4' energy: -85.422 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -99.370 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1072.272993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.272993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.335558 (E_RNA) where: Base-Base interactions energy: -759.354 where: short stacking energy: -285.063 Base-Backbone interact. energy: -2.012 local terms energy: -315.969736 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -72.631 flat angles C4'-P-C4' energy: -59.772 flat angles P-C4'-P energy: -45.591 tors. eta vs tors. theta energy: -89.393 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -954.390943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.390943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.658731 (E_RNA) where: Base-Base interactions energy: -692.932 where: short stacking energy: -263.543 Base-Backbone interact. energy: 1.692 local terms energy: -263.418585 where: bonds (distance) C4'-P energy: -57.748 bonds (distance) P-C4' energy: -59.009 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -63.402 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1423.092171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.092171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.326225 (E_RNA) where: Base-Base interactions energy: -1013.721 where: short stacking energy: -433.772 Base-Backbone interact. energy: -1.150 local terms energy: -408.455157 where: bonds (distance) C4'-P energy: -69.689 bonds (distance) P-C4' energy: -69.453 flat angles C4'-P-C4' energy: -87.490 flat angles P-C4'-P energy: -54.438 tors. eta vs tors. theta energy: -127.384 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1447.432307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.432307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.770947 (E_RNA) where: Base-Base interactions energy: -1023.663 where: short stacking energy: -443.440 Base-Backbone interact. energy: -0.388 local terms energy: -425.720027 where: bonds (distance) C4'-P energy: -69.642 bonds (distance) P-C4' energy: -76.972 flat angles C4'-P-C4' energy: -82.713 flat angles P-C4'-P energy: -65.690 tors. eta vs tors. theta energy: -130.704 Dist. restrs. and SS energy: 2.339 (S_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: 169 Temperature: 1.000000 Total energy: -1402.501285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.501285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.921060 (E_RNA) where: Base-Base interactions energy: -995.177 where: short stacking energy: -438.661 Base-Backbone interact. energy: -2.212 local terms energy: -405.531385 where: bonds (distance) C4'-P energy: -66.123 bonds (distance) P-C4' energy: -72.177 flat angles C4'-P-C4' energy: -89.782 flat angles P-C4'-P energy: -48.633 tors. eta vs tors. theta energy: -128.816 Dist. restrs. and SS energy: 0.420 (S_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: 169 Temperature: 1.050000 Total energy: -1343.782559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.782559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.389065 (E_RNA) where: Base-Base interactions energy: -936.077 where: short stacking energy: -385.667 Base-Backbone interact. energy: -1.550 local terms energy: -406.761655 where: bonds (distance) C4'-P energy: -76.138 bonds (distance) P-C4' energy: -70.241 flat angles C4'-P-C4' energy: -87.525 flat angles P-C4'-P energy: -54.944 tors. eta vs tors. theta energy: -117.913 Dist. restrs. and SS energy: 0.607 (S_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: 169 Temperature: 1.100000 Total energy: -1299.049270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.049270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.667374 (E_RNA) where: Base-Base interactions energy: -915.660 where: short stacking energy: -396.273 Base-Backbone interact. energy: -1.611 local terms energy: -382.396115 where: bonds (distance) C4'-P energy: -67.586 bonds (distance) P-C4' energy: -68.445 flat angles C4'-P-C4' energy: -86.113 flat angles P-C4'-P energy: -48.934 tors. eta vs tors. theta energy: -111.318 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. 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: -1249.888363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.888363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.996803 (E_RNA) where: Base-Base interactions energy: -894.981 where: short stacking energy: -366.841 Base-Backbone interact. energy: -1.191 local terms energy: -354.824792 where: bonds (distance) C4'-P energy: -70.551 bonds (distance) P-C4' energy: -74.104 flat angles C4'-P-C4' energy: -67.506 flat angles P-C4'-P energy: -43.188 tors. eta vs tors. theta energy: -99.476 Dist. restrs. and SS energy: 1.108 (S_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: 169 Temperature: 1.200000 Total energy: -1187.560772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.560772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.231733 (E_RNA) where: Base-Base interactions energy: -846.835 where: short stacking energy: -363.181 Base-Backbone interact. energy: -1.266 local terms energy: -340.131329 where: bonds (distance) C4'-P energy: -57.453 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -74.309 flat angles P-C4'-P energy: -48.429 tors. eta vs tors. theta energy: -107.033 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1177.879441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.879441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.242974 (E_RNA) where: Base-Base interactions energy: -831.318 where: short stacking energy: -334.639 Base-Backbone interact. energy: 1.662 local terms energy: -349.586342 where: bonds (distance) C4'-P energy: -65.008 bonds (distance) P-C4' energy: -71.760 flat angles C4'-P-C4' energy: -82.167 flat angles P-C4'-P energy: -45.356 tors. eta vs tors. theta energy: -85.295 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1007.659037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.659037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.433941 (E_RNA) where: Base-Base interactions energy: -716.969 where: short stacking energy: -295.993 Base-Backbone interact. energy: 1.395 local terms energy: -296.860590 where: bonds (distance) C4'-P energy: -55.072 bonds (distance) P-C4' energy: -63.228 flat angles C4'-P-C4' energy: -69.072 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -69.889 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -974.619235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.619235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.036784 (E_RNA) where: Base-Base interactions energy: -689.656 where: short stacking energy: -280.744 Base-Backbone interact. energy: -2.022 local terms energy: -283.358580 where: bonds (distance) C4'-P energy: -61.706 bonds (distance) P-C4' energy: -58.903 flat angles C4'-P-C4' energy: -59.268 flat angles P-C4'-P energy: -44.946 tors. eta vs tors. theta energy: -58.535 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1451.861359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.861359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.608196 (E_RNA) where: Base-Base interactions energy: -1014.215 where: short stacking energy: -450.331 Base-Backbone interact. energy: -1.497 local terms energy: -438.896268 where: bonds (distance) C4'-P energy: -84.891 bonds (distance) P-C4' energy: -75.391 flat angles C4'-P-C4' energy: -83.338 flat angles P-C4'-P energy: -68.061 tors. eta vs tors. theta energy: -127.215 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1393.279261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.279261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.798461 (E_RNA) where: Base-Base interactions energy: -969.461 where: short stacking energy: -415.715 Base-Backbone interact. energy: -2.165 local terms energy: -422.172033 where: bonds (distance) C4'-P energy: -68.464 bonds (distance) P-C4' energy: -83.099 flat angles C4'-P-C4' energy: -91.283 flat angles P-C4'-P energy: -60.914 tors. eta vs tors. theta energy: -118.413 Dist. restrs. and SS energy: 0.519 (S_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: 170 Temperature: 1.000000 Total energy: -1397.517183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.517183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.624307 (E_RNA) where: Base-Base interactions energy: -983.196 where: short stacking energy: -433.723 Base-Backbone interact. energy: -2.441 local terms energy: -411.986990 where: bonds (distance) C4'-P energy: -68.073 bonds (distance) P-C4' energy: -77.134 flat angles C4'-P-C4' energy: -87.092 flat angles P-C4'-P energy: -53.719 tors. eta vs tors. theta energy: -125.969 Dist. restrs. and SS energy: 0.107 (S_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: 170 Temperature: 1.050000 Total energy: -1324.240760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.240760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.052609 (E_RNA) where: Base-Base interactions energy: -931.847 where: short stacking energy: -399.807 Base-Backbone interact. energy: 0.234 local terms energy: -393.439893 where: bonds (distance) C4'-P energy: -65.278 bonds (distance) P-C4' energy: -75.853 flat angles C4'-P-C4' energy: -80.559 flat angles P-C4'-P energy: -58.717 tors. eta vs tors. theta energy: -113.033 Dist. restrs. and SS energy: 0.812 (S_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: 170 Temperature: 1.100000 Total energy: -1277.127571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.127571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.376186 (E_RNA) where: Base-Base interactions energy: -890.056 where: short stacking energy: -368.241 Base-Backbone interact. energy: -3.111 local terms energy: -385.209469 where: bonds (distance) C4'-P energy: -69.149 bonds (distance) P-C4' energy: -65.516 flat angles C4'-P-C4' energy: -88.490 flat angles P-C4'-P energy: -55.672 tors. eta vs tors. theta energy: -106.383 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. 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: -1206.032541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.032541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.575373 (E_RNA) where: Base-Base interactions energy: -856.434 where: short stacking energy: -358.023 Base-Backbone interact. energy: -2.025 local terms energy: -349.116137 where: bonds (distance) C4'-P energy: -73.393 bonds (distance) P-C4' energy: -60.183 flat angles C4'-P-C4' energy: -65.653 flat angles P-C4'-P energy: -48.853 tors. eta vs tors. theta energy: -101.034 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1207.124396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.124396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.732286 (E_RNA) where: Base-Base interactions energy: -871.106 where: short stacking energy: -344.017 Base-Backbone interact. energy: -1.334 local terms energy: -335.291351 where: bonds (distance) C4'-P energy: -71.571 bonds (distance) P-C4' energy: -71.493 flat angles C4'-P-C4' energy: -61.916 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -89.430 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1112.301306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.301306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.418807 (E_RNA) where: Base-Base interactions energy: -777.631 where: short stacking energy: -322.447 Base-Backbone interact. energy: -1.683 local terms energy: -334.104435 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -69.025 flat angles C4'-P-C4' energy: -72.322 flat angles P-C4'-P energy: -54.021 tors. eta vs tors. theta energy: -83.755 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1006.117957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.117957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.660625 (E_RNA) where: Base-Base interactions energy: -706.233 where: short stacking energy: -283.054 Base-Backbone interact. energy: 1.348 local terms energy: -301.775434 where: bonds (distance) C4'-P energy: -57.596 bonds (distance) P-C4' energy: -69.154 flat angles C4'-P-C4' energy: -63.547 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -70.720 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. 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: -990.438706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.438706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.070329 (E_RNA) where: Base-Base interactions energy: -697.776 where: short stacking energy: -306.200 Base-Backbone interact. energy: -0.317 local terms energy: -300.976682 where: bonds (distance) C4'-P energy: -64.224 bonds (distance) P-C4' energy: -54.950 flat angles C4'-P-C4' energy: -68.002 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -79.355 Dist. restrs. and SS energy: 8.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1446.230209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.230209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.784361 (E_RNA) where: Base-Base interactions energy: -1018.058 where: short stacking energy: -448.278 Base-Backbone interact. energy: -0.967 local terms energy: -429.759827 where: bonds (distance) C4'-P energy: -76.118 bonds (distance) P-C4' energy: -71.480 flat angles C4'-P-C4' energy: -85.697 flat angles P-C4'-P energy: -63.928 tors. eta vs tors. theta energy: -132.537 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1411.604298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.604298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.982944 (E_RNA) where: Base-Base interactions energy: -986.981 where: short stacking energy: -419.184 Base-Backbone interact. energy: 0.550 local terms energy: -425.552173 where: bonds (distance) C4'-P energy: -73.429 bonds (distance) P-C4' energy: -76.768 flat angles C4'-P-C4' energy: -86.325 flat angles P-C4'-P energy: -66.348 tors. eta vs tors. theta energy: -122.682 Dist. restrs. and SS energy: 0.379 (S_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: 171 Temperature: 1.000000 Total energy: -1375.998855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.998855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.487106 (E_RNA) where: Base-Base interactions energy: -968.572 where: short stacking energy: -415.677 Base-Backbone interact. energy: -0.430 local terms energy: -407.485485 where: bonds (distance) C4'-P energy: -72.768 bonds (distance) P-C4' energy: -69.233 flat angles C4'-P-C4' energy: -86.772 flat angles P-C4'-P energy: -59.249 tors. eta vs tors. theta energy: -119.464 Dist. restrs. and SS energy: 0.488 (S_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: 171 Temperature: 1.050000 Total energy: -1352.940885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.940885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.504995 (E_RNA) where: Base-Base interactions energy: -949.323 where: short stacking energy: -409.445 Base-Backbone interact. energy: -1.244 local terms energy: -402.938014 where: bonds (distance) C4'-P energy: -73.031 bonds (distance) P-C4' energy: -67.214 flat angles C4'-P-C4' energy: -88.800 flat angles P-C4'-P energy: -54.814 tors. eta vs tors. theta energy: -119.078 Dist. restrs. and SS energy: 0.564 (S_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: 171 Temperature: 1.100000 Total energy: -1309.435557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.435557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.279311 (E_RNA) where: Base-Base interactions energy: -901.843 where: short stacking energy: -390.496 Base-Backbone interact. energy: -0.582 local terms energy: -407.854739 where: bonds (distance) C4'-P energy: -85.440 bonds (distance) P-C4' energy: -75.508 flat angles C4'-P-C4' energy: -76.792 flat angles P-C4'-P energy: -51.085 tors. eta vs tors. theta energy: -119.029 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1207.300141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.300141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.194242 (E_RNA) where: Base-Base interactions energy: -865.828 where: short stacking energy: -351.572 Base-Backbone interact. energy: -0.686 local terms energy: -341.680364 where: bonds (distance) C4'-P energy: -54.810 bonds (distance) P-C4' energy: -67.975 flat angles C4'-P-C4' energy: -71.115 flat angles P-C4'-P energy: -45.539 tors. eta vs tors. theta energy: -102.242 Dist. restrs. and SS energy: 0.894 (S_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: 171 Temperature: 1.200000 Total energy: -1182.790368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.790368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.843159 (E_RNA) where: Base-Base interactions energy: -837.579 where: short stacking energy: -354.449 Base-Backbone interact. energy: -1.930 local terms energy: -344.334507 where: bonds (distance) C4'-P energy: -67.086 bonds (distance) P-C4' energy: -68.282 flat angles C4'-P-C4' energy: -82.685 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -89.942 Dist. restrs. and SS energy: 1.053 (S_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: -1112.146011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.146011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.475351 (E_RNA) where: Base-Base interactions energy: -778.521 where: short stacking energy: -349.092 Base-Backbone interact. energy: -1.982 local terms energy: -332.972569 where: bonds (distance) C4'-P energy: -64.888 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -76.901 flat angles P-C4'-P energy: -41.437 tors. eta vs tors. theta energy: -97.081 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1021.168782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.168782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.060579 (E_RNA) where: Base-Base interactions energy: -730.387 where: short stacking energy: -289.425 Base-Backbone interact. energy: 0.680 local terms energy: -292.353738 where: bonds (distance) C4'-P energy: -57.871 bonds (distance) P-C4' energy: -65.584 flat angles C4'-P-C4' energy: -55.135 flat angles P-C4'-P energy: -45.463 tors. eta vs tors. theta energy: -68.302 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. 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: -947.091117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.091117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.402672 (E_RNA) where: Base-Base interactions energy: -666.080 where: short stacking energy: -266.398 Base-Backbone interact. energy: -0.227 local terms energy: -286.095527 where: bonds (distance) C4'-P energy: -61.576 bonds (distance) P-C4' energy: -60.375 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -41.607 tors. eta vs tors. theta energy: -59.406 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1443.114701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.114701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.821702 (E_RNA) where: Base-Base interactions energy: -1012.960 where: short stacking energy: -442.075 Base-Backbone interact. energy: -1.694 local terms energy: -431.167548 where: bonds (distance) C4'-P energy: -68.271 bonds (distance) P-C4' energy: -79.802 flat angles C4'-P-C4' energy: -91.038 flat angles P-C4'-P energy: -59.367 tors. eta vs tors. theta energy: -132.690 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1402.614575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.614575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.046278 (E_RNA) where: Base-Base interactions energy: -998.816 where: short stacking energy: -422.497 Base-Backbone interact. energy: 1.728 local terms energy: -405.958079 where: bonds (distance) C4'-P energy: -72.990 bonds (distance) P-C4' energy: -78.816 flat angles C4'-P-C4' energy: -74.425 flat angles P-C4'-P energy: -58.020 tors. eta vs tors. theta energy: -121.708 Dist. restrs. and SS energy: 0.432 (S_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: 172 Temperature: 1.000000 Total energy: -1368.314718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.314718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.986580 (E_RNA) where: Base-Base interactions energy: -959.852 where: short stacking energy: -416.344 Base-Backbone interact. energy: 0.753 local terms energy: -409.887480 where: bonds (distance) C4'-P energy: -69.182 bonds (distance) P-C4' energy: -65.962 flat angles C4'-P-C4' energy: -94.327 flat angles P-C4'-P energy: -57.619 tors. eta vs tors. theta energy: -122.797 Dist. restrs. and SS energy: 0.672 (S_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: -1359.153039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.153039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.873647 (E_RNA) where: Base-Base interactions energy: -949.635 where: short stacking energy: -400.766 Base-Backbone interact. energy: -1.393 local terms energy: -408.846107 where: bonds (distance) C4'-P energy: -69.365 bonds (distance) P-C4' energy: -80.589 flat angles C4'-P-C4' energy: -80.159 flat angles P-C4'-P energy: -54.765 tors. eta vs tors. theta energy: -123.968 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1295.374561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.374561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.167791 (E_RNA) where: Base-Base interactions energy: -907.243 where: short stacking energy: -389.991 Base-Backbone interact. energy: -0.937 local terms energy: -387.987135 where: bonds (distance) C4'-P energy: -72.136 bonds (distance) P-C4' energy: -76.368 flat angles C4'-P-C4' energy: -81.193 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -117.084 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1211.227768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.227768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.200613 (E_RNA) where: Base-Base interactions energy: -862.765 where: short stacking energy: -357.492 Base-Backbone interact. energy: -0.356 local terms energy: -349.080294 where: bonds (distance) C4'-P energy: -65.448 bonds (distance) P-C4' energy: -66.138 flat angles C4'-P-C4' energy: -74.217 flat angles P-C4'-P energy: -51.512 tors. eta vs tors. theta energy: -91.765 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1205.665042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.665042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.548716 (E_RNA) where: Base-Base interactions energy: -858.002 where: short stacking energy: -357.055 Base-Backbone interact. energy: -1.286 local terms energy: -347.260570 where: bonds (distance) C4'-P energy: -63.465 bonds (distance) P-C4' energy: -64.786 flat angles C4'-P-C4' energy: -72.829 flat angles P-C4'-P energy: -43.129 tors. eta vs tors. theta energy: -103.051 Dist. restrs. and SS energy: 0.884 (S_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: -1105.818483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.818483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.363513 (E_RNA) where: Base-Base interactions energy: -772.022 where: short stacking energy: -314.393 Base-Backbone interact. energy: -1.386 local terms energy: -332.956036 where: bonds (distance) C4'-P energy: -64.287 bonds (distance) P-C4' energy: -62.209 flat angles C4'-P-C4' energy: -72.636 flat angles P-C4'-P energy: -50.516 tors. eta vs tors. theta energy: -83.308 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1040.890593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.890593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.646715 (E_RNA) where: Base-Base interactions energy: -735.574 where: short stacking energy: -301.136 Base-Backbone interact. energy: -1.513 local terms energy: -306.560263 where: bonds (distance) C4'-P energy: -59.955 bonds (distance) P-C4' energy: -56.804 flat angles C4'-P-C4' energy: -66.977 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -77.199 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -936.948917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.948917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.104243 (E_RNA) where: Base-Base interactions energy: -674.187 where: short stacking energy: -276.318 Base-Backbone interact. energy: -1.102 local terms energy: -267.814773 where: bonds (distance) C4'-P energy: -56.999 bonds (distance) P-C4' energy: -61.964 flat angles C4'-P-C4' energy: -64.233 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 6.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1448.806820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.806820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.669612 (E_RNA) where: Base-Base interactions energy: -1012.882 where: short stacking energy: -444.649 Base-Backbone interact. energy: -0.052 local terms energy: -438.735740 where: bonds (distance) C4'-P energy: -76.107 bonds (distance) P-C4' energy: -82.718 flat angles C4'-P-C4' energy: -85.788 flat angles P-C4'-P energy: -59.736 tors. eta vs tors. theta energy: -134.387 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1426.124096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.124096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.725073 (E_RNA) where: Base-Base interactions energy: -993.872 where: short stacking energy: -440.876 Base-Backbone interact. energy: -1.200 local terms energy: -431.652588 where: bonds (distance) C4'-P energy: -75.840 bonds (distance) P-C4' energy: -76.405 flat angles C4'-P-C4' energy: -89.214 flat angles P-C4'-P energy: -64.204 tors. eta vs tors. theta energy: -125.991 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1376.692681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.692681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.255969 (E_RNA) where: Base-Base interactions energy: -956.116 where: short stacking energy: -405.809 Base-Backbone interact. energy: -0.985 local terms energy: -420.155637 where: bonds (distance) C4'-P energy: -75.534 bonds (distance) P-C4' energy: -76.324 flat angles C4'-P-C4' energy: -85.435 flat angles P-C4'-P energy: -59.625 tors. eta vs tors. theta energy: -123.237 Dist. restrs. and SS energy: 0.563 (S_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: -1337.897785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.897785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.357346 (E_RNA) where: Base-Base interactions energy: -937.893 where: short stacking energy: -403.004 Base-Backbone interact. energy: -1.347 local terms energy: -399.118096 where: bonds (distance) C4'-P energy: -61.476 bonds (distance) P-C4' energy: -73.863 flat angles C4'-P-C4' energy: -82.200 flat angles P-C4'-P energy: -60.095 tors. eta vs tors. theta energy: -121.484 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1328.165408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.165408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.096394 (E_RNA) where: Base-Base interactions energy: -928.390 where: short stacking energy: -396.214 Base-Backbone interact. energy: -0.517 local terms energy: -400.189187 where: bonds (distance) C4'-P energy: -64.134 bonds (distance) P-C4' energy: -79.503 flat angles C4'-P-C4' energy: -89.020 flat angles P-C4'-P energy: -49.701 tors. eta vs tors. theta energy: -117.831 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. 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: -1253.308794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.308794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.868741 (E_RNA) where: Base-Base interactions energy: -899.718 where: short stacking energy: -356.714 Base-Backbone interact. energy: -0.709 local terms energy: -353.441667 where: bonds (distance) C4'-P energy: -72.119 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -76.685 flat angles P-C4'-P energy: -58.376 tors. eta vs tors. theta energy: -101.728 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1180.726605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.726605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.347528 (E_RNA) where: Base-Base interactions energy: -853.165 where: short stacking energy: -352.940 Base-Backbone interact. energy: -1.376 local terms energy: -326.806840 where: bonds (distance) C4'-P energy: -59.187 bonds (distance) P-C4' energy: -59.163 flat angles C4'-P-C4' energy: -73.714 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -95.252 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1058.810278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.810278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.759026 (E_RNA) where: Base-Base interactions energy: -742.435 where: short stacking energy: -301.273 Base-Backbone interact. energy: 0.268 local terms energy: -318.591762 where: bonds (distance) C4'-P energy: -67.001 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -69.561 flat angles P-C4'-P energy: -45.897 tors. eta vs tors. theta energy: -81.626 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. 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: -1080.376935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.376935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.702364 (E_RNA) where: Base-Base interactions energy: -752.660 where: short stacking energy: -322.848 Base-Backbone interact. energy: -1.841 local terms energy: -327.200695 where: bonds (distance) C4'-P energy: -58.305 bonds (distance) P-C4' energy: -66.097 flat angles C4'-P-C4' energy: -74.050 flat angles P-C4'-P energy: -49.024 tors. eta vs tors. theta energy: -79.725 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -951.815508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.815508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.053921 (E_RNA) where: Base-Base interactions energy: -690.704 where: short stacking energy: -306.110 Base-Backbone interact. energy: 3.936 local terms energy: -271.286361 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -62.205 flat angles P-C4'-P energy: -38.346 tors. eta vs tors. theta energy: -74.374 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1453.324209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.324209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.924214 (E_RNA) where: Base-Base interactions energy: -1032.707 where: short stacking energy: -444.052 Base-Backbone interact. energy: 5.520 local terms energy: -428.737766 where: bonds (distance) C4'-P energy: -74.193 bonds (distance) P-C4' energy: -69.403 flat angles C4'-P-C4' energy: -89.968 flat angles P-C4'-P energy: -62.643 tors. eta vs tors. theta energy: -132.530 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1414.673119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.673119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.996476 (E_RNA) where: Base-Base interactions energy: -992.826 where: short stacking energy: -420.214 Base-Backbone interact. energy: -1.227 local terms energy: -420.943962 where: bonds (distance) C4'-P energy: -72.932 bonds (distance) P-C4' energy: -75.676 flat angles C4'-P-C4' energy: -89.870 flat angles P-C4'-P energy: -63.010 tors. eta vs tors. theta energy: -119.457 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1371.268200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.268200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.431933 (E_RNA) where: Base-Base interactions energy: -994.824 where: short stacking energy: -426.298 Base-Backbone interact. energy: -2.483 local terms energy: -374.125014 where: bonds (distance) C4'-P energy: -64.642 bonds (distance) P-C4' energy: -61.207 flat angles C4'-P-C4' energy: -72.775 flat angles P-C4'-P energy: -50.327 tors. eta vs tors. theta energy: -125.173 Dist. restrs. and SS energy: 0.164 (S_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: -1366.088444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.088444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.247412 (E_RNA) where: Base-Base interactions energy: -971.547 where: short stacking energy: -417.911 Base-Backbone interact. energy: -1.079 local terms energy: -393.621974 where: bonds (distance) C4'-P energy: -63.382 bonds (distance) P-C4' energy: -72.064 flat angles C4'-P-C4' energy: -80.329 flat angles P-C4'-P energy: -51.466 tors. eta vs tors. theta energy: -126.381 Dist. restrs. and SS energy: 0.159 (S_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: 174 Temperature: 1.100000 Total energy: -1299.789685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.789685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.308402 (E_RNA) where: Base-Base interactions energy: -914.697 where: short stacking energy: -391.360 Base-Backbone interact. energy: -1.054 local terms energy: -384.556869 where: bonds (distance) C4'-P energy: -60.690 bonds (distance) P-C4' energy: -73.206 flat angles C4'-P-C4' energy: -80.553 flat angles P-C4'-P energy: -56.710 tors. eta vs tors. theta energy: -113.398 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. 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: -1300.817294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.817294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.577102 (E_RNA) where: Base-Base interactions energy: -932.260 where: short stacking energy: -400.887 Base-Backbone interact. energy: -1.569 local terms energy: -369.747457 where: bonds (distance) C4'-P energy: -67.208 bonds (distance) P-C4' energy: -73.202 flat angles C4'-P-C4' energy: -69.350 flat angles P-C4'-P energy: -48.038 tors. eta vs tors. theta energy: -111.950 Dist. restrs. and SS energy: 2.760 (S_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: 174 Temperature: 1.200000 Total energy: -1095.595917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.595917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.106181 (E_RNA) where: Base-Base interactions energy: -775.555 where: short stacking energy: -309.302 Base-Backbone interact. energy: -0.587 local terms energy: -320.964208 where: bonds (distance) C4'-P energy: -67.290 bonds (distance) P-C4' energy: -70.574 flat angles C4'-P-C4' energy: -65.515 flat angles P-C4'-P energy: -42.938 tors. eta vs tors. theta energy: -74.647 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1147.832094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.832094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.697417 (E_RNA) where: Base-Base interactions energy: -827.863 where: short stacking energy: -321.506 Base-Backbone interact. energy: 2.750 local terms energy: -323.585149 where: bonds (distance) C4'-P energy: -57.780 bonds (distance) P-C4' energy: -64.389 flat angles C4'-P-C4' energy: -77.196 flat angles P-C4'-P energy: -43.360 tors. eta vs tors. theta energy: -80.860 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1103.472417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.472417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.347706 (E_RNA) where: Base-Base interactions energy: -778.829 where: short stacking energy: -333.210 Base-Backbone interact. energy: 2.753 local terms energy: -328.271545 where: bonds (distance) C4'-P energy: -72.923 bonds (distance) P-C4' energy: -65.073 flat angles C4'-P-C4' energy: -67.355 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -89.823 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -931.286807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.286807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.101884 (E_RNA) where: Base-Base interactions energy: -652.858 where: short stacking energy: -277.038 Base-Backbone interact. energy: -1.811 local terms energy: -283.433609 where: bonds (distance) C4'-P energy: -66.476 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -56.820 flat angles P-C4'-P energy: -44.380 tors. eta vs tors. theta energy: -65.321 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1457.106870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.106870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.907613 (E_RNA) where: Base-Base interactions energy: -1027.512 where: short stacking energy: -457.313 Base-Backbone interact. energy: -0.829 local terms energy: -430.566668 where: bonds (distance) C4'-P energy: -70.831 bonds (distance) P-C4' energy: -76.532 flat angles C4'-P-C4' energy: -89.840 flat angles P-C4'-P energy: -62.716 tors. eta vs tors. theta energy: -130.647 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1412.256550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.256550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.961036 (E_RNA) where: Base-Base interactions energy: -999.368 where: short stacking energy: -446.985 Base-Backbone interact. energy: 1.858 local terms energy: -415.451524 where: bonds (distance) C4'-P energy: -69.134 bonds (distance) P-C4' energy: -67.298 flat angles C4'-P-C4' energy: -86.481 flat angles P-C4'-P energy: -63.056 tors. eta vs tors. theta energy: -129.483 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1404.024809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.024809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.395542 (E_RNA) where: Base-Base interactions energy: -997.772 where: short stacking energy: -421.465 Base-Backbone interact. energy: -3.134 local terms energy: -403.488884 where: bonds (distance) C4'-P energy: -71.163 bonds (distance) P-C4' energy: -66.440 flat angles C4'-P-C4' energy: -91.730 flat angles P-C4'-P energy: -57.325 tors. eta vs tors. theta energy: -116.832 Dist. restrs. and SS energy: 0.371 (S_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: 175 Temperature: 1.050000 Total energy: -1389.408468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.408468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.927797 (E_RNA) where: Base-Base interactions energy: -979.961 where: short stacking energy: -424.739 Base-Backbone interact. energy: -0.961 local terms energy: -409.005019 where: bonds (distance) C4'-P energy: -75.658 bonds (distance) P-C4' energy: -65.571 flat angles C4'-P-C4' energy: -83.523 flat angles P-C4'-P energy: -60.533 tors. eta vs tors. theta energy: -123.720 Dist. restrs. and SS energy: 0.519 (S_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: 175 Temperature: 1.100000 Total energy: -1306.000743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.000743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.287598 (E_RNA) where: Base-Base interactions energy: -916.373 where: short stacking energy: -402.426 Base-Backbone interact. energy: -1.109 local terms energy: -388.805878 where: bonds (distance) C4'-P energy: -70.849 bonds (distance) P-C4' energy: -78.773 flat angles C4'-P-C4' energy: -82.830 flat angles P-C4'-P energy: -50.800 tors. eta vs tors. theta energy: -105.555 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1300.138325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.138325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.473126 (E_RNA) where: Base-Base interactions energy: -915.600 where: short stacking energy: -380.729 Base-Backbone interact. energy: 0.101 local terms energy: -385.973717 where: bonds (distance) C4'-P energy: -66.015 bonds (distance) P-C4' energy: -65.316 flat angles C4'-P-C4' energy: -79.669 flat angles P-C4'-P energy: -58.219 tors. eta vs tors. theta energy: -116.755 Dist. restrs. and SS energy: 1.335 (S_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: 175 Temperature: 1.200000 Total energy: -1088.889316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.889316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.450384 (E_RNA) where: Base-Base interactions energy: -755.172 where: short stacking energy: -305.766 Base-Backbone interact. energy: 0.397 local terms energy: -334.675334 where: bonds (distance) C4'-P energy: -60.578 bonds (distance) P-C4' energy: -77.833 flat angles C4'-P-C4' energy: -75.949 flat angles P-C4'-P energy: -42.399 tors. eta vs tors. theta energy: -77.916 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1134.370777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.370777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.902806 (E_RNA) where: Base-Base interactions energy: -809.395 where: short stacking energy: -354.833 Base-Backbone interact. energy: -0.411 local terms energy: -326.096636 where: bonds (distance) C4'-P energy: -58.082 bonds (distance) P-C4' energy: -58.328 flat angles C4'-P-C4' energy: -76.621 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -93.361 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1116.654624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.654624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.355920 (E_RNA) where: Base-Base interactions energy: -801.946 where: short stacking energy: -317.468 Base-Backbone interact. energy: -0.604 local terms energy: -315.806286 where: bonds (distance) C4'-P energy: -60.925 bonds (distance) P-C4' energy: -65.017 flat angles C4'-P-C4' energy: -65.571 flat angles P-C4'-P energy: -41.487 tors. eta vs tors. theta energy: -82.807 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -907.045609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.045609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.069902 (E_RNA) where: Base-Base interactions energy: -620.472 where: short stacking energy: -272.854 Base-Backbone interact. energy: -0.303 local terms energy: -291.295277 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -64.780 flat angles C4'-P-C4' energy: -70.810 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -68.888 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1452.652283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.652283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.535361 (E_RNA) where: Base-Base interactions energy: -1027.626 where: short stacking energy: -464.411 Base-Backbone interact. energy: -0.811 local terms energy: -427.099053 where: bonds (distance) C4'-P energy: -66.463 bonds (distance) P-C4' energy: -72.813 flat angles C4'-P-C4' energy: -92.592 flat angles P-C4'-P energy: -61.810 tors. eta vs tors. theta energy: -133.420 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1419.688017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.688017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.337339 (E_RNA) where: Base-Base interactions energy: -1001.711 where: short stacking energy: -453.051 Base-Backbone interact. energy: -0.931 local terms energy: -417.695337 where: bonds (distance) C4'-P energy: -74.707 bonds (distance) P-C4' energy: -78.417 flat angles C4'-P-C4' energy: -82.657 flat angles P-C4'-P energy: -58.753 tors. eta vs tors. theta energy: -123.162 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1383.993176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.993176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.391309 (E_RNA) where: Base-Base interactions energy: -987.539 where: short stacking energy: -426.477 Base-Backbone interact. energy: -1.792 local terms energy: -395.061052 where: bonds (distance) C4'-P energy: -55.306 bonds (distance) P-C4' energy: -71.566 flat angles C4'-P-C4' energy: -88.414 flat angles P-C4'-P energy: -58.239 tors. eta vs tors. theta energy: -121.536 Dist. restrs. and SS energy: 0.398 (S_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: 176 Temperature: 1.050000 Total energy: -1367.162131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.162131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.847484 (E_RNA) where: Base-Base interactions energy: -959.448 where: short stacking energy: -415.030 Base-Backbone interact. energy: 0.408 local terms energy: -408.807972 where: bonds (distance) C4'-P energy: -59.512 bonds (distance) P-C4' energy: -72.110 flat angles C4'-P-C4' energy: -89.830 flat angles P-C4'-P energy: -58.318 tors. eta vs tors. theta energy: -129.038 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1315.829986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.829986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.403639 (E_RNA) where: Base-Base interactions energy: -925.096 where: short stacking energy: -392.476 Base-Backbone interact. energy: -0.449 local terms energy: -392.858439 where: bonds (distance) C4'-P energy: -67.306 bonds (distance) P-C4' energy: -72.419 flat angles C4'-P-C4' energy: -82.007 flat angles P-C4'-P energy: -53.116 tors. eta vs tors. theta energy: -118.010 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1261.840992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.840992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.502236 (E_RNA) where: Base-Base interactions energy: -889.889 where: short stacking energy: -373.979 Base-Backbone interact. energy: -1.570 local terms energy: -371.043169 where: bonds (distance) C4'-P energy: -63.259 bonds (distance) P-C4' energy: -67.027 flat angles C4'-P-C4' energy: -73.707 flat angles P-C4'-P energy: -50.506 tors. eta vs tors. theta energy: -116.546 Dist. restrs. and SS energy: 0.661 (S_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: 176 Temperature: 1.200000 Total energy: -1188.927749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.927749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.640155 (E_RNA) where: Base-Base interactions energy: -831.099 where: short stacking energy: -354.072 Base-Backbone interact. energy: -3.943 local terms energy: -354.597897 where: bonds (distance) C4'-P energy: -65.430 bonds (distance) P-C4' energy: -61.674 flat angles C4'-P-C4' energy: -78.690 flat angles P-C4'-P energy: -53.811 tors. eta vs tors. theta energy: -94.993 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1066.267378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.267378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.495214 (E_RNA) where: Base-Base interactions energy: -747.380 where: short stacking energy: -297.127 Base-Backbone interact. energy: -0.356 local terms energy: -319.758746 where: bonds (distance) C4'-P energy: -55.838 bonds (distance) P-C4' energy: -71.861 flat angles C4'-P-C4' energy: -66.532 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -82.004 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1096.743464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.743464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.168142 (E_RNA) where: Base-Base interactions energy: -769.830 where: short stacking energy: -300.930 Base-Backbone interact. energy: -0.958 local terms energy: -327.380122 where: bonds (distance) C4'-P energy: -73.487 bonds (distance) P-C4' energy: -63.399 flat angles C4'-P-C4' energy: -64.566 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -83.941 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -904.762549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.762549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.056864 (E_RNA) where: Base-Base interactions energy: -655.633 where: short stacking energy: -249.984 Base-Backbone interact. energy: 3.108 local terms energy: -255.531851 where: bonds (distance) C4'-P energy: -60.462 bonds (distance) P-C4' energy: -60.505 flat angles C4'-P-C4' energy: -61.553 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -53.156 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1453.062458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.062458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.011210 (E_RNA) where: Base-Base interactions energy: -1011.972 where: short stacking energy: -451.631 Base-Backbone interact. energy: -1.409 local terms energy: -442.630226 where: bonds (distance) C4'-P energy: -73.862 bonds (distance) P-C4' energy: -72.441 flat angles C4'-P-C4' energy: -98.909 flat angles P-C4'-P energy: -62.232 tors. eta vs tors. theta energy: -135.186 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1431.674929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.674929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.014238 (E_RNA) where: Base-Base interactions energy: -1013.640 where: short stacking energy: -432.618 Base-Backbone interact. energy: -0.856 local terms energy: -417.518626 where: bonds (distance) C4'-P energy: -72.017 bonds (distance) P-C4' energy: -78.421 flat angles C4'-P-C4' energy: -86.209 flat angles P-C4'-P energy: -51.952 tors. eta vs tors. theta energy: -128.920 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1378.174430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.174430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.210878 (E_RNA) where: Base-Base interactions energy: -957.765 where: short stacking energy: -431.125 Base-Backbone interact. energy: -0.986 local terms energy: -420.459500 where: bonds (distance) C4'-P energy: -70.719 bonds (distance) P-C4' energy: -73.657 flat angles C4'-P-C4' energy: -86.915 flat angles P-C4'-P energy: -61.915 tors. eta vs tors. theta energy: -127.253 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1363.086504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.086504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.145936 (E_RNA) where: Base-Base interactions energy: -966.546 where: short stacking energy: -424.389 Base-Backbone interact. energy: -1.401 local terms energy: -396.198752 where: bonds (distance) C4'-P energy: -70.351 bonds (distance) P-C4' energy: -72.375 flat angles C4'-P-C4' energy: -87.280 flat angles P-C4'-P energy: -44.766 tors. eta vs tors. theta energy: -121.426 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1336.191088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.191088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.698183 (E_RNA) where: Base-Base interactions energy: -953.610 where: short stacking energy: -426.780 Base-Backbone interact. energy: -0.574 local terms energy: -382.513989 where: bonds (distance) C4'-P energy: -66.628 bonds (distance) P-C4' energy: -65.862 flat angles C4'-P-C4' energy: -81.170 flat angles P-C4'-P energy: -49.713 tors. eta vs tors. theta energy: -119.141 Dist. restrs. and SS energy: 0.507 (S_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: 177 Temperature: 1.150000 Total energy: -1253.090427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.090427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.191807 (E_RNA) where: Base-Base interactions energy: -880.332 where: short stacking energy: -377.346 Base-Backbone interact. energy: -0.786 local terms energy: -373.074066 where: bonds (distance) C4'-P energy: -63.114 bonds (distance) P-C4' energy: -68.516 flat angles C4'-P-C4' energy: -72.865 flat angles P-C4'-P energy: -53.124 tors. eta vs tors. theta energy: -115.456 Dist. restrs. and SS energy: 1.101 (S_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: 177 Temperature: 1.200000 Total energy: -1193.489369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.489369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.184983 (E_RNA) where: Base-Base interactions energy: -846.681 where: short stacking energy: -350.977 Base-Backbone interact. energy: 0.731 local terms energy: -348.234768 where: bonds (distance) C4'-P energy: -67.576 bonds (distance) P-C4' energy: -62.023 flat angles C4'-P-C4' energy: -67.835 flat angles P-C4'-P energy: -49.491 tors. eta vs tors. theta energy: -101.309 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1151.891945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.891945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.407126 (E_RNA) where: Base-Base interactions energy: -804.787 where: short stacking energy: -332.725 Base-Backbone interact. energy: 1.508 local terms energy: -349.128494 where: bonds (distance) C4'-P energy: -55.415 bonds (distance) P-C4' energy: -67.157 flat angles C4'-P-C4' energy: -82.070 flat angles P-C4'-P energy: -49.178 tors. eta vs tors. theta energy: -95.309 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1054.270806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.270806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.973726 (E_RNA) where: Base-Base interactions energy: -732.763 where: short stacking energy: -302.952 Base-Backbone interact. energy: 3.471 local terms energy: -325.681691 where: bonds (distance) C4'-P energy: -60.912 bonds (distance) P-C4' energy: -63.214 flat angles C4'-P-C4' energy: -75.067 flat angles P-C4'-P energy: -52.724 tors. eta vs tors. theta energy: -73.764 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -884.752833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.752833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.921033 (E_RNA) where: Base-Base interactions energy: -619.127 where: short stacking energy: -255.558 Base-Backbone interact. energy: -3.020 local terms energy: -273.774612 where: bonds (distance) C4'-P energy: -71.804 bonds (distance) P-C4' energy: -56.397 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -39.550 tors. eta vs tors. theta energy: -65.053 Dist. restrs. and SS energy: 11.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1442.406446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.406446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.737010 (E_RNA) where: Base-Base interactions energy: -1002.094 where: short stacking energy: -437.353 Base-Backbone interact. energy: -1.979 local terms energy: -438.663217 where: bonds (distance) C4'-P energy: -72.431 bonds (distance) P-C4' energy: -71.840 flat angles C4'-P-C4' energy: -94.407 flat angles P-C4'-P energy: -65.499 tors. eta vs tors. theta energy: -134.486 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1430.194121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.194121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.740467 (E_RNA) where: Base-Base interactions energy: -981.673 where: short stacking energy: -429.679 Base-Backbone interact. energy: -1.591 local terms energy: -449.476903 where: bonds (distance) C4'-P energy: -79.278 bonds (distance) P-C4' energy: -83.678 flat angles C4'-P-C4' energy: -90.037 flat angles P-C4'-P energy: -64.321 tors. eta vs tors. theta energy: -132.163 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1395.738700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.738700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.913627 (E_RNA) where: Base-Base interactions energy: -975.599 where: short stacking energy: -415.058 Base-Backbone interact. energy: -1.318 local terms energy: -418.996193 where: bonds (distance) C4'-P energy: -74.952 bonds (distance) P-C4' energy: -67.068 flat angles C4'-P-C4' energy: -86.350 flat angles P-C4'-P energy: -62.410 tors. eta vs tors. theta energy: -128.216 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1360.050049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.050049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.680681 (E_RNA) where: Base-Base interactions energy: -971.108 where: short stacking energy: -411.557 Base-Backbone interact. energy: -0.753 local terms energy: -391.819941 where: bonds (distance) C4'-P energy: -63.648 bonds (distance) P-C4' energy: -65.566 flat angles C4'-P-C4' energy: -92.838 flat angles P-C4'-P energy: -43.191 tors. eta vs tors. theta energy: -126.577 Dist. restrs. and SS energy: 3.631 (S_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: 178 Temperature: 1.100000 Total energy: -1273.419113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.419113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.206284 (E_RNA) where: Base-Base interactions energy: -881.141 where: short stacking energy: -389.952 Base-Backbone interact. energy: 0.608 local terms energy: -393.673318 where: bonds (distance) C4'-P energy: -81.850 bonds (distance) P-C4' energy: -74.632 flat angles C4'-P-C4' energy: -83.201 flat angles P-C4'-P energy: -50.602 tors. eta vs tors. theta energy: -103.389 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1285.886440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.886440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.199722 (E_RNA) where: Base-Base interactions energy: -913.009 where: short stacking energy: -380.916 Base-Backbone interact. energy: 0.509 local terms energy: -376.699670 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -72.610 flat angles C4'-P-C4' energy: -77.827 flat angles P-C4'-P energy: -57.001 tors. eta vs tors. theta energy: -120.249 Dist. restrs. and SS energy: 3.313 (S_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: 178 Temperature: 1.200000 Total energy: -1231.285633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.285633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.081730 (E_RNA) where: Base-Base interactions energy: -864.506 where: short stacking energy: -359.747 Base-Backbone interact. energy: -2.677 local terms energy: -364.898618 where: bonds (distance) C4'-P energy: -64.867 bonds (distance) P-C4' energy: -56.207 flat angles C4'-P-C4' energy: -87.230 flat angles P-C4'-P energy: -55.745 tors. eta vs tors. theta energy: -100.850 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1113.218133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.218133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.459284 (E_RNA) where: Base-Base interactions energy: -787.182 where: short stacking energy: -296.893 Base-Backbone interact. energy: -0.536 local terms energy: -326.741899 where: bonds (distance) C4'-P energy: -54.632 bonds (distance) P-C4' energy: -75.049 flat angles C4'-P-C4' energy: -75.578 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -83.419 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1050.523367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.523367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.195602 (E_RNA) where: Base-Base interactions energy: -744.157 where: short stacking energy: -303.154 Base-Backbone interact. energy: -1.544 local terms energy: -306.494027 where: bonds (distance) C4'-P energy: -61.628 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -83.243 flat angles P-C4'-P energy: -43.377 tors. eta vs tors. theta energy: -70.652 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -869.009836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.009836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.174363 (E_RNA) where: Base-Base interactions energy: -614.327 where: short stacking energy: -260.423 Base-Backbone interact. energy: 1.699 local terms energy: -265.545880 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -66.342 flat angles C4'-P-C4' energy: -65.585 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 9.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1451.663198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.663198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.975882 (E_RNA) where: Base-Base interactions energy: -1011.422 where: short stacking energy: -437.389 Base-Backbone interact. energy: -1.315 local terms energy: -439.238763 where: bonds (distance) C4'-P energy: -79.890 bonds (distance) P-C4' energy: -73.392 flat angles C4'-P-C4' energy: -85.978 flat angles P-C4'-P energy: -67.142 tors. eta vs tors. theta energy: -132.836 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1432.646501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.646501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.466516 (E_RNA) where: Base-Base interactions energy: -1007.537 where: short stacking energy: -447.639 Base-Backbone interact. energy: -0.079 local terms energy: -427.850363 where: bonds (distance) C4'-P energy: -66.190 bonds (distance) P-C4' energy: -83.553 flat angles C4'-P-C4' energy: -82.780 flat angles P-C4'-P energy: -62.198 tors. eta vs tors. theta energy: -133.129 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1345.763064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.763064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.983953 (E_RNA) where: Base-Base interactions energy: -959.332 where: short stacking energy: -410.668 Base-Backbone interact. energy: -1.205 local terms energy: -386.446325 where: bonds (distance) C4'-P energy: -71.754 bonds (distance) P-C4' energy: -64.077 flat angles C4'-P-C4' energy: -78.892 flat angles P-C4'-P energy: -54.531 tors. eta vs tors. theta energy: -117.193 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1385.237939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.237939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.649001 (E_RNA) where: Base-Base interactions energy: -987.033 where: short stacking energy: -423.498 Base-Backbone interact. energy: -2.114 local terms energy: -397.501747 where: bonds (distance) C4'-P energy: -68.801 bonds (distance) P-C4' energy: -57.885 flat angles C4'-P-C4' energy: -90.434 flat angles P-C4'-P energy: -51.263 tors. eta vs tors. theta energy: -129.120 Dist. restrs. and SS energy: 1.411 (S_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: 179 Temperature: 1.100000 Total energy: -1272.560851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.560851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.503053 (E_RNA) where: Base-Base interactions energy: -882.996 where: short stacking energy: -385.764 Base-Backbone interact. energy: -1.928 local terms energy: -388.579004 where: bonds (distance) C4'-P energy: -76.677 bonds (distance) P-C4' energy: -77.925 flat angles C4'-P-C4' energy: -76.514 flat angles P-C4'-P energy: -43.247 tors. eta vs tors. theta energy: -114.216 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1281.767189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.767189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.799849 (E_RNA) where: Base-Base interactions energy: -899.277 where: short stacking energy: -386.964 Base-Backbone interact. energy: -0.467 local terms energy: -388.055551 where: bonds (distance) C4'-P energy: -66.576 bonds (distance) P-C4' energy: -68.262 flat angles C4'-P-C4' energy: -90.290 flat angles P-C4'-P energy: -46.034 tors. eta vs tors. theta energy: -116.893 Dist. restrs. and SS energy: 6.033 (S_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: 179 Temperature: 1.200000 Total energy: -1185.507368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.507368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.443576 (E_RNA) where: Base-Base interactions energy: -832.788 where: short stacking energy: -358.502 Base-Backbone interact. energy: -1.796 local terms energy: -352.860097 where: bonds (distance) C4'-P energy: -61.927 bonds (distance) P-C4' energy: -60.153 flat angles C4'-P-C4' energy: -71.068 flat angles P-C4'-P energy: -55.465 tors. eta vs tors. theta energy: -104.249 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1142.987906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.987906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.478413 (E_RNA) where: Base-Base interactions energy: -815.914 where: short stacking energy: -330.372 Base-Backbone interact. energy: -1.946 local terms energy: -325.617910 where: bonds (distance) C4'-P energy: -58.527 bonds (distance) P-C4' energy: -60.046 flat angles C4'-P-C4' energy: -69.417 flat angles P-C4'-P energy: -44.932 tors. eta vs tors. theta energy: -92.697 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1053.075031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.075031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.060086 (E_RNA) where: Base-Base interactions energy: -761.131 where: short stacking energy: -312.554 Base-Backbone interact. energy: -1.328 local terms energy: -294.601676 where: bonds (distance) C4'-P energy: -55.145 bonds (distance) P-C4' energy: -62.103 flat angles C4'-P-C4' energy: -60.376 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -81.835 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -920.278373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.278373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.487026 (E_RNA) where: Base-Base interactions energy: -658.489 where: short stacking energy: -248.650 Base-Backbone interact. energy: 1.725 local terms energy: -270.723556 where: bonds (distance) C4'-P energy: -60.231 bonds (distance) P-C4' energy: -53.306 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -45.458 tors. eta vs tors. theta energy: -56.027 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1433.839178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.839178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.988506 (E_RNA) where: Base-Base interactions energy: -1022.248 where: short stacking energy: -445.004 Base-Backbone interact. energy: -1.754 local terms energy: -409.986404 where: bonds (distance) C4'-P energy: -70.563 bonds (distance) P-C4' energy: -71.620 flat angles C4'-P-C4' energy: -91.538 flat angles P-C4'-P energy: -54.329 tors. eta vs tors. theta energy: -121.937 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1437.524206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.524206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.582227 (E_RNA) where: Base-Base interactions energy: -1017.258 where: short stacking energy: -458.502 Base-Backbone interact. energy: -2.232 local terms energy: -421.092097 where: bonds (distance) C4'-P energy: -70.022 bonds (distance) P-C4' energy: -71.953 flat angles C4'-P-C4' energy: -86.185 flat angles P-C4'-P energy: -62.351 tors. eta vs tors. theta energy: -130.582 Dist. restrs. and SS energy: 3.058 (S_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: 180 Temperature: 1.000000 Total energy: -1367.343770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.343770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.761322 (E_RNA) where: Base-Base interactions energy: -975.732 where: short stacking energy: -414.291 Base-Backbone interact. energy: -2.015 local terms energy: -391.013490 where: bonds (distance) C4'-P energy: -55.226 bonds (distance) P-C4' energy: -72.693 flat angles C4'-P-C4' energy: -82.406 flat angles P-C4'-P energy: -55.457 tors. eta vs tors. theta energy: -125.231 Dist. restrs. and SS energy: 1.418 (S_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: -1360.988723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.988723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.362032 (E_RNA) where: Base-Base interactions energy: -967.002 where: short stacking energy: -416.724 Base-Backbone interact. energy: -1.349 local terms energy: -393.010645 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -75.214 flat angles C4'-P-C4' energy: -79.396 flat angles P-C4'-P energy: -60.898 tors. eta vs tors. theta energy: -127.569 Dist. restrs. and SS energy: 0.373 (S_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: 180 Temperature: 1.100000 Total energy: -1272.035299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.035299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.642460 (E_RNA) where: Base-Base interactions energy: -908.176 where: short stacking energy: -358.540 Base-Backbone interact. energy: 5.649 local terms energy: -370.115145 where: bonds (distance) C4'-P energy: -58.605 bonds (distance) P-C4' energy: -75.046 flat angles C4'-P-C4' energy: -73.177 flat angles P-C4'-P energy: -60.279 tors. eta vs tors. theta energy: -103.008 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1298.119926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.119926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.149897 (E_RNA) where: Base-Base interactions energy: -926.916 where: short stacking energy: -394.995 Base-Backbone interact. energy: -1.536 local terms energy: -373.697360 where: bonds (distance) C4'-P energy: -61.281 bonds (distance) P-C4' energy: -67.555 flat angles C4'-P-C4' energy: -88.620 flat angles P-C4'-P energy: -44.082 tors. eta vs tors. theta energy: -112.160 Dist. restrs. and SS energy: 4.030 (S_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: 180 Temperature: 1.200000 Total energy: -1180.524392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.524392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.184559 (E_RNA) where: Base-Base interactions energy: -838.645 where: short stacking energy: -369.149 Base-Backbone interact. energy: -1.851 local terms energy: -340.688963 where: bonds (distance) C4'-P energy: -59.993 bonds (distance) P-C4' energy: -62.404 flat angles C4'-P-C4' energy: -73.346 flat angles P-C4'-P energy: -43.421 tors. eta vs tors. theta energy: -101.525 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1133.987696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.987696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.334499 (E_RNA) where: Base-Base interactions energy: -807.381 where: short stacking energy: -352.977 Base-Backbone interact. energy: 2.273 local terms energy: -331.226835 where: bonds (distance) C4'-P energy: -53.585 bonds (distance) P-C4' energy: -68.185 flat angles C4'-P-C4' energy: -74.132 flat angles P-C4'-P energy: -47.430 tors. eta vs tors. theta energy: -87.895 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1080.605500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.605500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.653521 (E_RNA) where: Base-Base interactions energy: -786.327 where: short stacking energy: -330.193 Base-Backbone interact. energy: 0.457 local terms energy: -295.784121 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -68.182 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -86.493 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -924.604265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.604265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.541761 (E_RNA) where: Base-Base interactions energy: -675.261 where: short stacking energy: -239.873 Base-Backbone interact. energy: 1.538 local terms energy: -262.818967 where: bonds (distance) C4'-P energy: -55.789 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -66.416 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -58.995 Dist. restrs. and SS energy: 11.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1454.555316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.555316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.141080 (E_RNA) where: Base-Base interactions energy: -1011.957 where: short stacking energy: -450.212 Base-Backbone interact. energy: -0.246 local terms energy: -442.938214 where: bonds (distance) C4'-P energy: -77.174 bonds (distance) P-C4' energy: -83.732 flat angles C4'-P-C4' energy: -89.188 flat angles P-C4'-P energy: -67.141 tors. eta vs tors. theta energy: -125.703 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1419.781869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.781869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.054812 (E_RNA) where: Base-Base interactions energy: -999.036 where: short stacking energy: -448.643 Base-Backbone interact. energy: -0.805 local terms energy: -423.213419 where: bonds (distance) C4'-P energy: -73.811 bonds (distance) P-C4' energy: -75.768 flat angles C4'-P-C4' energy: -89.158 flat angles P-C4'-P energy: -58.013 tors. eta vs tors. theta energy: -126.464 Dist. restrs. and SS energy: 3.273 (S_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: 181 Temperature: 1.000000 Total energy: -1381.848020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.848020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.413152 (E_RNA) where: Base-Base interactions energy: -949.439 where: short stacking energy: -394.009 Base-Backbone interact. energy: -0.548 local terms energy: -433.425902 where: bonds (distance) C4'-P energy: -81.113 bonds (distance) P-C4' energy: -77.505 flat angles C4'-P-C4' energy: -87.179 flat angles P-C4'-P energy: -63.479 tors. eta vs tors. theta energy: -124.149 Dist. restrs. and SS energy: 1.565 (S_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: -1350.494806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.494806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.903447 (E_RNA) where: Base-Base interactions energy: -939.945 where: short stacking energy: -400.780 Base-Backbone interact. energy: -0.462 local terms energy: -411.496267 where: bonds (distance) C4'-P energy: -65.042 bonds (distance) P-C4' energy: -85.256 flat angles C4'-P-C4' energy: -85.317 flat angles P-C4'-P energy: -58.630 tors. eta vs tors. theta energy: -117.251 Dist. restrs. and SS energy: 1.409 (S_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: 181 Temperature: 1.100000 Total energy: -1301.565215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.565215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.947546 (E_RNA) where: Base-Base interactions energy: -929.138 where: short stacking energy: -396.536 Base-Backbone interact. energy: 0.665 local terms energy: -373.474839 where: bonds (distance) C4'-P energy: -66.705 bonds (distance) P-C4' energy: -59.740 flat angles C4'-P-C4' energy: -82.319 flat angles P-C4'-P energy: -52.086 tors. eta vs tors. theta energy: -112.625 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1300.758465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.758465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.369672 (E_RNA) where: Base-Base interactions energy: -900.658 where: short stacking energy: -380.915 Base-Backbone interact. energy: -0.312 local terms energy: -405.400061 where: bonds (distance) C4'-P energy: -70.786 bonds (distance) P-C4' energy: -79.050 flat angles C4'-P-C4' energy: -85.085 flat angles P-C4'-P energy: -62.012 tors. eta vs tors. theta energy: -108.468 Dist. restrs. and SS energy: 5.611 (S_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: 181 Temperature: 1.200000 Total energy: -1156.124404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.124404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.580743 (E_RNA) where: Base-Base interactions energy: -806.616 where: short stacking energy: -338.603 Base-Backbone interact. energy: -2.279 local terms energy: -347.685292 where: bonds (distance) C4'-P energy: -61.644 bonds (distance) P-C4' energy: -72.491 flat angles C4'-P-C4' energy: -72.831 flat angles P-C4'-P energy: -46.047 tors. eta vs tors. theta energy: -94.672 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1123.439531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.439531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.281583 (E_RNA) where: Base-Base interactions energy: -802.927 where: short stacking energy: -311.939 Base-Backbone interact. energy: -1.975 local terms energy: -319.379510 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -65.318 flat angles C4'-P-C4' energy: -72.522 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -85.825 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1056.201770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.201770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.461515 (E_RNA) where: Base-Base interactions energy: -761.051 where: short stacking energy: -314.443 Base-Backbone interact. energy: 0.045 local terms energy: -296.455736 where: bonds (distance) C4'-P energy: -55.159 bonds (distance) P-C4' energy: -65.666 flat angles C4'-P-C4' energy: -62.286 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -76.115 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -895.974759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.974759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.834827 (E_RNA) where: Base-Base interactions energy: -649.573 where: short stacking energy: -261.549 Base-Backbone interact. energy: 4.577 local terms energy: -268.838577 where: bonds (distance) C4'-P energy: -59.673 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -60.961 flat angles P-C4'-P energy: -52.876 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 17.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1459.704340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.704340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.402820 (E_RNA) where: Base-Base interactions energy: -1026.315 where: short stacking energy: -456.052 Base-Backbone interact. energy: 2.212 local terms energy: -437.299690 where: bonds (distance) C4'-P energy: -84.245 bonds (distance) P-C4' energy: -72.908 flat angles C4'-P-C4' energy: -90.271 flat angles P-C4'-P energy: -58.864 tors. eta vs tors. theta energy: -131.012 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1426.800886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.800886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.142926 (E_RNA) where: Base-Base interactions energy: -998.111 where: short stacking energy: -451.971 Base-Backbone interact. energy: -0.071 local terms energy: -428.960433 where: bonds (distance) C4'-P energy: -77.981 bonds (distance) P-C4' energy: -69.834 flat angles C4'-P-C4' energy: -87.424 flat angles P-C4'-P energy: -63.737 tors. eta vs tors. theta energy: -129.985 Dist. restrs. and SS energy: 0.342 (S_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: 182 Temperature: 1.000000 Total energy: -1371.592323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.592323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.669048 (E_RNA) where: Base-Base interactions energy: -948.339 where: short stacking energy: -410.453 Base-Backbone interact. energy: -0.399 local terms energy: -423.930435 where: bonds (distance) C4'-P energy: -85.856 bonds (distance) P-C4' energy: -70.615 flat angles C4'-P-C4' energy: -85.442 flat angles P-C4'-P energy: -63.180 tors. eta vs tors. theta energy: -118.837 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1329.741673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.741673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.778271 (E_RNA) where: Base-Base interactions energy: -960.240 where: short stacking energy: -388.396 Base-Backbone interact. energy: 0.528 local terms energy: -371.066252 where: bonds (distance) C4'-P energy: -56.239 bonds (distance) P-C4' energy: -67.907 flat angles C4'-P-C4' energy: -71.292 flat angles P-C4'-P energy: -58.840 tors. eta vs tors. theta energy: -116.788 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. 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: -1319.271607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.271607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.240491 (E_RNA) where: Base-Base interactions energy: -953.694 where: short stacking energy: -407.653 Base-Backbone interact. energy: -1.850 local terms energy: -366.696326 where: bonds (distance) C4'-P energy: -61.878 bonds (distance) P-C4' energy: -69.003 flat angles C4'-P-C4' energy: -71.801 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -123.049 Dist. restrs. and SS energy: 2.969 (S_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: 182 Temperature: 1.150000 Total energy: -1281.151812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.151812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.672817 (E_RNA) where: Base-Base interactions energy: -922.081 where: short stacking energy: -373.109 Base-Backbone interact. energy: 0.281 local terms energy: -359.872273 where: bonds (distance) C4'-P energy: -63.219 bonds (distance) P-C4' energy: -56.316 flat angles C4'-P-C4' energy: -80.186 flat angles P-C4'-P energy: -46.585 tors. eta vs tors. theta energy: -113.566 Dist. restrs. and SS energy: 0.521 (S_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: 182 Temperature: 1.200000 Total energy: -1143.125201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.125201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.537129 (E_RNA) where: Base-Base interactions energy: -817.495 where: short stacking energy: -326.424 Base-Backbone interact. energy: -1.053 local terms energy: -325.989635 where: bonds (distance) C4'-P energy: -62.765 bonds (distance) P-C4' energy: -59.279 flat angles C4'-P-C4' energy: -70.827 flat angles P-C4'-P energy: -50.463 tors. eta vs tors. theta energy: -82.656 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1171.304325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.304325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.256714 (E_RNA) where: Base-Base interactions energy: -838.094 where: short stacking energy: -336.256 Base-Backbone interact. energy: 0.727 local terms energy: -335.888972 where: bonds (distance) C4'-P energy: -61.458 bonds (distance) P-C4' energy: -59.507 flat angles C4'-P-C4' energy: -75.131 flat angles P-C4'-P energy: -44.261 tors. eta vs tors. theta energy: -95.532 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1083.931842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.931842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.539741 (E_RNA) where: Base-Base interactions energy: -740.973 where: short stacking energy: -312.394 Base-Backbone interact. energy: 2.425 local terms energy: -346.991719 where: bonds (distance) C4'-P energy: -74.435 bonds (distance) P-C4' energy: -67.882 flat angles C4'-P-C4' energy: -69.672 flat angles P-C4'-P energy: -44.941 tors. eta vs tors. theta energy: -90.061 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -888.462487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.462487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.305086 (E_RNA) where: Base-Base interactions energy: -637.700 where: short stacking energy: -279.439 Base-Backbone interact. energy: -2.945 local terms energy: -261.660109 where: bonds (distance) C4'-P energy: -51.998 bonds (distance) P-C4' energy: -59.158 flat angles C4'-P-C4' energy: -58.889 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -63.164 Dist. restrs. and SS energy: 13.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1453.274305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.274305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.719611 (E_RNA) where: Base-Base interactions energy: -1015.267 where: short stacking energy: -466.779 Base-Backbone interact. energy: -0.618 local terms energy: -439.834440 where: bonds (distance) C4'-P energy: -80.944 bonds (distance) P-C4' energy: -76.022 flat angles C4'-P-C4' energy: -95.896 flat angles P-C4'-P energy: -56.739 tors. eta vs tors. theta energy: -130.234 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1400.081191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.081191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.483799 (E_RNA) where: Base-Base interactions energy: -999.424 where: short stacking energy: -430.355 Base-Backbone interact. energy: -0.886 local terms energy: -400.173817 where: bonds (distance) C4'-P energy: -72.693 bonds (distance) P-C4' energy: -58.641 flat angles C4'-P-C4' energy: -86.813 flat angles P-C4'-P energy: -58.173 tors. eta vs tors. theta energy: -123.854 Dist. restrs. and SS energy: 0.403 (S_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: 183 Temperature: 1.000000 Total energy: -1383.519265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.519265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.534338 (E_RNA) where: Base-Base interactions energy: -978.948 where: short stacking energy: -411.662 Base-Backbone interact. energy: 3.095 local terms energy: -408.682042 where: bonds (distance) C4'-P energy: -66.082 bonds (distance) P-C4' energy: -81.352 flat angles C4'-P-C4' energy: -86.000 flat angles P-C4'-P energy: -56.861 tors. eta vs tors. theta energy: -118.388 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1342.483482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.483482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.450343 (E_RNA) where: Base-Base interactions energy: -938.678 where: short stacking energy: -389.477 Base-Backbone interact. energy: 1.927 local terms energy: -406.698953 where: bonds (distance) C4'-P energy: -82.027 bonds (distance) P-C4' energy: -71.519 flat angles C4'-P-C4' energy: -85.266 flat angles P-C4'-P energy: -51.186 tors. eta vs tors. theta energy: -116.701 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. 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: -1299.335476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.335476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.131060 (E_RNA) where: Base-Base interactions energy: -923.769 where: short stacking energy: -391.599 Base-Backbone interact. energy: -0.726 local terms energy: -378.635673 where: bonds (distance) C4'-P energy: -63.950 bonds (distance) P-C4' energy: -62.681 flat angles C4'-P-C4' energy: -71.681 flat angles P-C4'-P energy: -63.494 tors. eta vs tors. theta energy: -116.830 Dist. restrs. and SS energy: 3.796 (S_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: 183 Temperature: 1.150000 Total energy: -1275.021780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.021780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.371529 (E_RNA) where: Base-Base interactions energy: -903.967 where: short stacking energy: -369.141 Base-Backbone interact. energy: -0.998 local terms energy: -374.406148 where: bonds (distance) C4'-P energy: -72.402 bonds (distance) P-C4' energy: -67.231 flat angles C4'-P-C4' energy: -78.898 flat angles P-C4'-P energy: -50.886 tors. eta vs tors. theta energy: -104.989 Dist. restrs. and SS energy: 4.350 (S_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: 183 Temperature: 1.200000 Total energy: -1160.534029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.534029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.448154 (E_RNA) where: Base-Base interactions energy: -831.542 where: short stacking energy: -347.867 Base-Backbone interact. energy: -1.413 local terms energy: -328.493218 where: bonds (distance) C4'-P energy: -67.763 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -62.437 flat angles P-C4'-P energy: -50.970 tors. eta vs tors. theta energy: -96.355 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1193.636432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.636432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.947579 (E_RNA) where: Base-Base interactions energy: -847.843 where: short stacking energy: -355.149 Base-Backbone interact. energy: -0.436 local terms energy: -346.669190 where: bonds (distance) C4'-P energy: -51.451 bonds (distance) P-C4' energy: -69.170 flat angles C4'-P-C4' energy: -69.327 flat angles P-C4'-P energy: -51.340 tors. eta vs tors. theta energy: -105.382 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1057.455563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.455563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.932666 (E_RNA) where: Base-Base interactions energy: -747.474 where: short stacking energy: -307.196 Base-Backbone interact. energy: -2.615 local terms energy: -307.843421 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -62.907 flat angles C4'-P-C4' energy: -62.482 flat angles P-C4'-P energy: -48.573 tors. eta vs tors. theta energy: -77.965 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -917.641694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.641694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.961538 (E_RNA) where: Base-Base interactions energy: -649.177 where: short stacking energy: -261.610 Base-Backbone interact. energy: -3.360 local terms energy: -270.424180 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -67.625 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -70.577 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1451.065558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.065558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.062149 (E_RNA) where: Base-Base interactions energy: -1024.496 where: short stacking energy: -453.879 Base-Backbone interact. energy: 0.955 local terms energy: -429.520693 where: bonds (distance) C4'-P energy: -77.896 bonds (distance) P-C4' energy: -77.181 flat angles C4'-P-C4' energy: -89.133 flat angles P-C4'-P energy: -55.800 tors. eta vs tors. theta energy: -129.510 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1394.548522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.548522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.055135 (E_RNA) where: Base-Base interactions energy: -985.498 where: short stacking energy: -425.795 Base-Backbone interact. energy: -2.078 local terms energy: -408.478707 where: bonds (distance) C4'-P energy: -74.625 bonds (distance) P-C4' energy: -70.569 flat angles C4'-P-C4' energy: -85.995 flat angles P-C4'-P energy: -58.562 tors. eta vs tors. theta energy: -118.727 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1368.001859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.001859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.457522 (E_RNA) where: Base-Base interactions energy: -965.657 where: short stacking energy: -416.810 Base-Backbone interact. energy: -3.024 local terms energy: -399.776807 where: bonds (distance) C4'-P energy: -67.496 bonds (distance) P-C4' energy: -76.649 flat angles C4'-P-C4' energy: -80.020 flat angles P-C4'-P energy: -52.241 tors. eta vs tors. theta energy: -123.372 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1371.386743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.386743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.166942 (E_RNA) where: Base-Base interactions energy: -967.282 where: short stacking energy: -408.536 Base-Backbone interact. energy: -2.247 local terms energy: -402.638495 where: bonds (distance) C4'-P energy: -66.471 bonds (distance) P-C4' energy: -72.118 flat angles C4'-P-C4' energy: -86.483 flat angles P-C4'-P energy: -52.925 tors. eta vs tors. theta energy: -124.641 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. 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: -1303.179200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.179200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.510938 (E_RNA) where: Base-Base interactions energy: -899.001 where: short stacking energy: -392.437 Base-Backbone interact. energy: -1.194 local terms energy: -407.315803 where: bonds (distance) C4'-P energy: -73.753 bonds (distance) P-C4' energy: -71.291 flat angles C4'-P-C4' energy: -78.026 flat angles P-C4'-P energy: -58.670 tors. eta vs tors. theta energy: -125.575 Dist. restrs. and SS energy: 4.332 (S_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: 184 Temperature: 1.150000 Total energy: -1268.643111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.643111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.278285 (E_RNA) where: Base-Base interactions energy: -906.024 where: short stacking energy: -379.812 Base-Backbone interact. energy: -0.630 local terms energy: -362.624065 where: bonds (distance) C4'-P energy: -55.989 bonds (distance) P-C4' energy: -64.222 flat angles C4'-P-C4' energy: -83.994 flat angles P-C4'-P energy: -50.247 tors. eta vs tors. theta energy: -108.171 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1210.536578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.536578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.364486 (E_RNA) where: Base-Base interactions energy: -860.374 where: short stacking energy: -357.450 Base-Backbone interact. energy: 3.729 local terms energy: -355.720009 where: bonds (distance) C4'-P energy: -55.967 bonds (distance) P-C4' energy: -68.328 flat angles C4'-P-C4' energy: -74.985 flat angles P-C4'-P energy: -54.558 tors. eta vs tors. theta energy: -101.883 Dist. restrs. and SS energy: 1.828 (S_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: 184 Temperature: 1.250000 Total energy: -1126.847817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.847817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.724176 (E_RNA) where: Base-Base interactions energy: -814.135 where: short stacking energy: -328.593 Base-Backbone interact. energy: -1.450 local terms energy: -312.139044 where: bonds (distance) C4'-P energy: -58.737 bonds (distance) P-C4' energy: -56.257 flat angles C4'-P-C4' energy: -59.269 flat angles P-C4'-P energy: -47.052 tors. eta vs tors. theta energy: -90.825 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1059.914280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.914280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.040378 (E_RNA) where: Base-Base interactions energy: -760.817 where: short stacking energy: -311.174 Base-Backbone interact. energy: -0.191 local terms energy: -300.032452 where: bonds (distance) C4'-P energy: -62.452 bonds (distance) P-C4' energy: -62.606 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -81.284 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. 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: -901.222250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.222250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.724656 (E_RNA) where: Base-Base interactions energy: -636.045 where: short stacking energy: -255.373 Base-Backbone interact. energy: 5.141 local terms energy: -278.820607 where: bonds (distance) C4'-P energy: -61.559 bonds (distance) P-C4' energy: -67.391 flat angles C4'-P-C4' energy: -55.713 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -63.889 Dist. restrs. and SS energy: 8.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1445.000189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.000189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.799278 (E_RNA) where: Base-Base interactions energy: -1026.157 where: short stacking energy: -477.808 Base-Backbone interact. energy: -1.028 local terms energy: -420.614244 where: bonds (distance) C4'-P energy: -81.623 bonds (distance) P-C4' energy: -65.818 flat angles C4'-P-C4' energy: -83.312 flat angles P-C4'-P energy: -52.254 tors. eta vs tors. theta energy: -137.608 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1410.315648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.315648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.733631 (E_RNA) where: Base-Base interactions energy: -991.310 where: short stacking energy: -427.782 Base-Backbone interact. energy: -1.200 local terms energy: -418.223486 where: bonds (distance) C4'-P energy: -77.077 bonds (distance) P-C4' energy: -72.938 flat angles C4'-P-C4' energy: -86.843 flat angles P-C4'-P energy: -55.849 tors. eta vs tors. theta energy: -125.517 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1379.423629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.423629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.675831 (E_RNA) where: Base-Base interactions energy: -973.365 where: short stacking energy: -396.471 Base-Backbone interact. energy: -1.841 local terms energy: -404.469494 where: bonds (distance) C4'-P energy: -78.017 bonds (distance) P-C4' energy: -74.303 flat angles C4'-P-C4' energy: -77.988 flat angles P-C4'-P energy: -53.767 tors. eta vs tors. theta energy: -120.394 Dist. restrs. and SS energy: 0.252 (S_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: 185 Temperature: 1.050000 Total energy: -1327.832004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.832004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.825418 (E_RNA) where: Base-Base interactions energy: -928.711 where: short stacking energy: -406.969 Base-Backbone interact. energy: -0.906 local terms energy: -402.208918 where: bonds (distance) C4'-P energy: -67.491 bonds (distance) P-C4' energy: -73.633 flat angles C4'-P-C4' energy: -87.632 flat angles P-C4'-P energy: -57.702 tors. eta vs tors. theta energy: -115.751 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1304.512366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.512366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.623763 (E_RNA) where: Base-Base interactions energy: -921.608 where: short stacking energy: -380.860 Base-Backbone interact. energy: -1.285 local terms energy: -382.731219 where: bonds (distance) C4'-P energy: -63.675 bonds (distance) P-C4' energy: -71.122 flat angles C4'-P-C4' energy: -80.700 flat angles P-C4'-P energy: -49.569 tors. eta vs tors. theta energy: -117.666 Dist. restrs. and SS energy: 1.111 (S_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: 185 Temperature: 1.150000 Total energy: -1308.494750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.494750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.314176 (E_RNA) where: Base-Base interactions energy: -913.024 where: short stacking energy: -409.391 Base-Backbone interact. energy: 0.914 local terms energy: -398.204321 where: bonds (distance) C4'-P energy: -70.959 bonds (distance) P-C4' energy: -76.325 flat angles C4'-P-C4' energy: -84.931 flat angles P-C4'-P energy: -49.103 tors. eta vs tors. theta energy: -116.887 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1189.104629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.104629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.770181 (E_RNA) where: Base-Base interactions energy: -853.301 where: short stacking energy: -360.911 Base-Backbone interact. energy: 2.667 local terms energy: -340.136004 where: bonds (distance) C4'-P energy: -55.524 bonds (distance) P-C4' energy: -69.516 flat angles C4'-P-C4' energy: -66.455 flat angles P-C4'-P energy: -49.259 tors. eta vs tors. theta energy: -99.382 Dist. restrs. and SS energy: 1.666 (S_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: 185 Temperature: 1.250000 Total energy: -1092.977860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.977860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.471232 (E_RNA) where: Base-Base interactions energy: -758.934 where: short stacking energy: -314.595 Base-Backbone interact. energy: 0.321 local terms energy: -338.857888 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -84.378 flat angles C4'-P-C4' energy: -70.918 flat angles P-C4'-P energy: -52.096 tors. eta vs tors. theta energy: -87.153 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1017.164877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.164877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.554575 (E_RNA) where: Base-Base interactions energy: -734.923 where: short stacking energy: -293.353 Base-Backbone interact. energy: -1.848 local terms energy: -282.783550 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -72.679 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -73.478 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. 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: -899.320431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.320431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.995598 (E_RNA) where: Base-Base interactions energy: -639.397 where: short stacking energy: -255.073 Base-Backbone interact. energy: -2.088 local terms energy: -262.511197 where: bonds (distance) C4'-P energy: -56.543 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -66.615 flat angles P-C4'-P energy: -42.262 tors. eta vs tors. theta energy: -53.004 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1449.584914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.584914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.349440 (E_RNA) where: Base-Base interactions energy: -1008.988 where: short stacking energy: -450.268 Base-Backbone interact. energy: -1.247 local terms energy: -442.115324 where: bonds (distance) C4'-P energy: -76.070 bonds (distance) P-C4' energy: -80.140 flat angles C4'-P-C4' energy: -92.454 flat angles P-C4'-P energy: -60.622 tors. eta vs tors. theta energy: -132.829 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1418.367920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.367920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.948600 (E_RNA) where: Base-Base interactions energy: -981.028 where: short stacking energy: -418.127 Base-Backbone interact. energy: -2.374 local terms energy: -435.546295 where: bonds (distance) C4'-P energy: -78.283 bonds (distance) P-C4' energy: -78.381 flat angles C4'-P-C4' energy: -88.822 flat angles P-C4'-P energy: -65.260 tors. eta vs tors. theta energy: -124.801 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1396.707977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.707977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.266520 (E_RNA) where: Base-Base interactions energy: -981.802 where: short stacking energy: -422.992 Base-Backbone interact. energy: -2.054 local terms energy: -413.410948 where: bonds (distance) C4'-P energy: -72.225 bonds (distance) P-C4' energy: -84.112 flat angles C4'-P-C4' energy: -85.723 flat angles P-C4'-P energy: -50.070 tors. eta vs tors. theta energy: -121.280 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1339.789594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.789594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.273075 (E_RNA) where: Base-Base interactions energy: -949.763 where: short stacking energy: -379.820 Base-Backbone interact. energy: -0.129 local terms energy: -393.380431 where: bonds (distance) C4'-P energy: -71.198 bonds (distance) P-C4' energy: -69.615 flat angles C4'-P-C4' energy: -78.474 flat angles P-C4'-P energy: -63.995 tors. eta vs tors. theta energy: -110.097 Dist. restrs. and SS energy: 3.483 (S_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: 186 Temperature: 1.100000 Total energy: -1306.203200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.203200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.570607 (E_RNA) where: Base-Base interactions energy: -914.763 where: short stacking energy: -398.093 Base-Backbone interact. energy: -1.194 local terms energy: -390.613328 where: bonds (distance) C4'-P energy: -62.428 bonds (distance) P-C4' energy: -70.908 flat angles C4'-P-C4' energy: -83.628 flat angles P-C4'-P energy: -52.805 tors. eta vs tors. theta energy: -120.845 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1302.298992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.298992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.737445 (E_RNA) where: Base-Base interactions energy: -912.868 where: short stacking energy: -402.094 Base-Backbone interact. energy: -1.239 local terms energy: -388.630648 where: bonds (distance) C4'-P energy: -60.931 bonds (distance) P-C4' energy: -62.738 flat angles C4'-P-C4' energy: -81.311 flat angles P-C4'-P energy: -57.067 tors. eta vs tors. theta energy: -126.583 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1181.264705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.264705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.496073 (E_RNA) where: Base-Base interactions energy: -818.724 where: short stacking energy: -347.694 Base-Backbone interact. energy: -2.349 local terms energy: -362.423133 where: bonds (distance) C4'-P energy: -71.305 bonds (distance) P-C4' energy: -60.835 flat angles C4'-P-C4' energy: -79.906 flat angles P-C4'-P energy: -54.903 tors. eta vs tors. theta energy: -95.474 Dist. restrs. and SS energy: 2.231 (S_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: 186 Temperature: 1.250000 Total energy: -1163.174124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.174124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.594683 (E_RNA) where: Base-Base interactions energy: -818.591 where: short stacking energy: -339.828 Base-Backbone interact. energy: -0.916 local terms energy: -345.087534 where: bonds (distance) C4'-P energy: -64.243 bonds (distance) P-C4' energy: -60.883 flat angles C4'-P-C4' energy: -69.832 flat angles P-C4'-P energy: -50.556 tors. eta vs tors. theta energy: -99.574 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. 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: -925.256160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.256160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.799258 (E_RNA) where: Base-Base interactions energy: -639.576 where: short stacking energy: -255.744 Base-Backbone interact. energy: -2.343 local terms energy: -287.880235 where: bonds (distance) C4'-P energy: -73.963 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -67.878 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -62.855 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1002.008414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.008414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.066823 (E_RNA) where: Base-Base interactions energy: -697.423 where: short stacking energy: -283.943 Base-Backbone interact. energy: 3.294 local terms energy: -308.937891 where: bonds (distance) C4'-P energy: -65.979 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -73.969 flat angles P-C4'-P energy: -45.967 tors. eta vs tors. theta energy: -70.573 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1457.865583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.865583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.941964 (E_RNA) where: Base-Base interactions energy: -1020.564 where: short stacking energy: -461.099 Base-Backbone interact. energy: 2.470 local terms energy: -443.848322 where: bonds (distance) C4'-P energy: -77.059 bonds (distance) P-C4' energy: -80.037 flat angles C4'-P-C4' energy: -92.541 flat angles P-C4'-P energy: -64.095 tors. eta vs tors. theta energy: -130.117 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1421.432916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.432916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.219051 (E_RNA) where: Base-Base interactions energy: -1002.588 where: short stacking energy: -451.784 Base-Backbone interact. energy: -2.390 local terms energy: -417.240177 where: bonds (distance) C4'-P energy: -62.578 bonds (distance) P-C4' energy: -78.068 flat angles C4'-P-C4' energy: -92.075 flat angles P-C4'-P energy: -55.182 tors. eta vs tors. theta energy: -129.337 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1390.213564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.213564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.139688 (E_RNA) where: Base-Base interactions energy: -971.841 where: short stacking energy: -422.553 Base-Backbone interact. energy: 3.440 local terms energy: -422.739467 where: bonds (distance) C4'-P energy: -73.576 bonds (distance) P-C4' energy: -79.639 flat angles C4'-P-C4' energy: -88.455 flat angles P-C4'-P energy: -59.955 tors. eta vs tors. theta energy: -121.114 Dist. restrs. and SS energy: 0.926 (S_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: 187 Temperature: 1.050000 Total energy: -1353.999634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.999634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.441170 (E_RNA) where: Base-Base interactions energy: -943.686 where: short stacking energy: -409.812 Base-Backbone interact. energy: -1.341 local terms energy: -409.414217 where: bonds (distance) C4'-P energy: -68.983 bonds (distance) P-C4' energy: -70.826 flat angles C4'-P-C4' energy: -84.667 flat angles P-C4'-P energy: -61.023 tors. eta vs tors. theta energy: -123.915 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1325.554513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.554513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.569346 (E_RNA) where: Base-Base interactions energy: -936.263 where: short stacking energy: -378.734 Base-Backbone interact. energy: -0.187 local terms energy: -394.120031 where: bonds (distance) C4'-P energy: -70.239 bonds (distance) P-C4' energy: -73.414 flat angles C4'-P-C4' energy: -87.557 flat angles P-C4'-P energy: -47.779 tors. eta vs tors. theta energy: -115.131 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1327.779042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.779042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.822514 (E_RNA) where: Base-Base interactions energy: -943.177 where: short stacking energy: -397.470 Base-Backbone interact. energy: 0.663 local terms energy: -386.308932 where: bonds (distance) C4'-P energy: -60.231 bonds (distance) P-C4' energy: -68.252 flat angles C4'-P-C4' energy: -85.561 flat angles P-C4'-P energy: -55.528 tors. eta vs tors. theta energy: -116.737 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1204.634473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.634473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.045956 (E_RNA) where: Base-Base interactions energy: -857.396 where: short stacking energy: -351.578 Base-Backbone interact. energy: -2.753 local terms energy: -345.896814 where: bonds (distance) C4'-P energy: -70.680 bonds (distance) P-C4' energy: -67.563 flat angles C4'-P-C4' energy: -68.337 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -98.427 Dist. restrs. and SS energy: 1.411 (S_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: 187 Temperature: 1.250000 Total energy: -1137.517296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.517296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.862390 (E_RNA) where: Base-Base interactions energy: -808.743 where: short stacking energy: -358.504 Base-Backbone interact. energy: 3.091 local terms energy: -333.210321 where: bonds (distance) C4'-P energy: -59.209 bonds (distance) P-C4' energy: -65.550 flat angles C4'-P-C4' energy: -69.215 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -99.022 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. 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: -944.685499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.685499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.509988 (E_RNA) where: Base-Base interactions energy: -659.070 where: short stacking energy: -278.060 Base-Backbone interact. energy: 2.041 local terms energy: -291.480645 where: bonds (distance) C4'-P energy: -56.825 bonds (distance) P-C4' energy: -59.481 flat angles C4'-P-C4' energy: -64.893 flat angles P-C4'-P energy: -42.676 tors. eta vs tors. theta energy: -67.607 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1014.471343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.471343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.910496 (E_RNA) where: Base-Base interactions energy: -716.834 where: short stacking energy: -291.834 Base-Backbone interact. energy: -2.004 local terms energy: -299.071800 where: bonds (distance) C4'-P energy: -57.645 bonds (distance) P-C4' energy: -66.198 flat angles C4'-P-C4' energy: -69.645 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -66.369 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1461.344139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.344139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.231985 (E_RNA) where: Base-Base interactions energy: -1031.226 where: short stacking energy: -469.590 Base-Backbone interact. energy: -0.776 local terms energy: -432.230487 where: bonds (distance) C4'-P energy: -73.060 bonds (distance) P-C4' energy: -61.035 flat angles C4'-P-C4' energy: -97.894 flat angles P-C4'-P energy: -59.883 tors. eta vs tors. theta energy: -140.358 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1441.939209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.939209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.089565 (E_RNA) where: Base-Base interactions energy: -1024.972 where: short stacking energy: -449.944 Base-Backbone interact. energy: 0.518 local terms energy: -417.636118 where: bonds (distance) C4'-P energy: -75.963 bonds (distance) P-C4' energy: -75.335 flat angles C4'-P-C4' energy: -86.135 flat angles P-C4'-P energy: -50.705 tors. eta vs tors. theta energy: -129.498 Dist. restrs. and SS energy: 0.150 (S_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: 188 Temperature: 1.000000 Total energy: -1376.879451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.879451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.624776 (E_RNA) where: Base-Base interactions energy: -997.409 where: short stacking energy: -425.390 Base-Backbone interact. energy: -0.466 local terms energy: -379.750119 where: bonds (distance) C4'-P energy: -64.128 bonds (distance) P-C4' energy: -74.689 flat angles C4'-P-C4' energy: -78.984 flat angles P-C4'-P energy: -48.961 tors. eta vs tors. theta energy: -112.987 Dist. restrs. and SS energy: 0.745 (S_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: 188 Temperature: 1.050000 Total energy: -1330.838733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.838733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.781262 (E_RNA) where: Base-Base interactions energy: -937.391 where: short stacking energy: -383.961 Base-Backbone interact. energy: -2.117 local terms energy: -392.273304 where: bonds (distance) C4'-P energy: -72.075 bonds (distance) P-C4' energy: -73.686 flat angles C4'-P-C4' energy: -78.283 flat angles P-C4'-P energy: -48.207 tors. eta vs tors. theta energy: -120.023 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1323.866776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.866776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.275754 (E_RNA) where: Base-Base interactions energy: -946.378 where: short stacking energy: -382.538 Base-Backbone interact. energy: -1.318 local terms energy: -378.579121 where: bonds (distance) C4'-P energy: -66.370 bonds (distance) P-C4' energy: -66.334 flat angles C4'-P-C4' energy: -83.440 flat angles P-C4'-P energy: -52.588 tors. eta vs tors. theta energy: -109.846 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1278.630354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.630354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.960250 (E_RNA) where: Base-Base interactions energy: -906.885 where: short stacking energy: -382.781 Base-Backbone interact. energy: -0.025 local terms energy: -372.050898 where: bonds (distance) C4'-P energy: -67.416 bonds (distance) P-C4' energy: -71.225 flat angles C4'-P-C4' energy: -75.417 flat angles P-C4'-P energy: -48.189 tors. eta vs tors. theta energy: -109.804 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1211.601397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.601397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.134605 (E_RNA) where: Base-Base interactions energy: -857.329 where: short stacking energy: -367.621 Base-Backbone interact. energy: -0.798 local terms energy: -355.007394 where: bonds (distance) C4'-P energy: -55.279 bonds (distance) P-C4' energy: -75.467 flat angles C4'-P-C4' energy: -76.751 flat angles P-C4'-P energy: -45.743 tors. eta vs tors. theta energy: -101.768 Dist. restrs. and SS energy: 1.533 (S_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: 188 Temperature: 1.250000 Total energy: -1135.364244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.364244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.861455 (E_RNA) where: Base-Base interactions energy: -793.328 where: short stacking energy: -334.417 Base-Backbone interact. energy: 0.781 local terms energy: -343.313730 where: bonds (distance) C4'-P energy: -58.572 bonds (distance) P-C4' energy: -68.768 flat angles C4'-P-C4' energy: -72.000 flat angles P-C4'-P energy: -46.658 tors. eta vs tors. theta energy: -97.316 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1016.071836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.071836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.405178 (E_RNA) where: Base-Base interactions energy: -706.087 where: short stacking energy: -284.531 Base-Backbone interact. energy: -0.432 local terms energy: -310.885622 where: bonds (distance) C4'-P energy: -65.283 bonds (distance) P-C4' energy: -53.477 flat angles C4'-P-C4' energy: -79.794 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -74.352 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -919.257152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.257152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.335014 (E_RNA) where: Base-Base interactions energy: -647.616 where: short stacking energy: -261.825 Base-Backbone interact. energy: -1.986 local terms energy: -275.732600 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -58.461 flat angles C4'-P-C4' energy: -60.291 flat angles P-C4'-P energy: -43.650 tors. eta vs tors. theta energy: -58.963 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1450.407716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.407716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.988198 (E_RNA) where: Base-Base interactions energy: -1016.748 where: short stacking energy: -449.088 Base-Backbone interact. energy: 0.283 local terms energy: -436.522403 where: bonds (distance) C4'-P energy: -77.380 bonds (distance) P-C4' energy: -83.157 flat angles C4'-P-C4' energy: -85.237 flat angles P-C4'-P energy: -60.463 tors. eta vs tors. theta energy: -130.285 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1430.173163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.173163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.751155 (E_RNA) where: Base-Base interactions energy: -999.691 where: short stacking energy: -424.322 Base-Backbone interact. energy: -2.371 local terms energy: -428.689999 where: bonds (distance) C4'-P energy: -82.508 bonds (distance) P-C4' energy: -73.950 flat angles C4'-P-C4' energy: -83.751 flat angles P-C4'-P energy: -68.019 tors. eta vs tors. theta energy: -120.462 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1399.282025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.282025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.666082 (E_RNA) where: Base-Base interactions energy: -981.015 where: short stacking energy: -430.337 Base-Backbone interact. energy: -0.474 local terms energy: -418.177143 where: bonds (distance) C4'-P energy: -66.262 bonds (distance) P-C4' energy: -70.662 flat angles C4'-P-C4' energy: -93.148 flat angles P-C4'-P energy: -54.718 tors. eta vs tors. theta energy: -133.387 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1347.132175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.132175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.042539 (E_RNA) where: Base-Base interactions energy: -953.261 where: short stacking energy: -409.644 Base-Backbone interact. energy: -0.745 local terms energy: -396.036519 where: bonds (distance) C4'-P energy: -71.082 bonds (distance) P-C4' energy: -69.498 flat angles C4'-P-C4' energy: -79.827 flat angles P-C4'-P energy: -49.705 tors. eta vs tors. theta energy: -125.924 Dist. restrs. and SS energy: 2.910 (S_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: 189 Temperature: 1.100000 Total energy: -1339.500102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.500102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.896275 (E_RNA) where: Base-Base interactions energy: -952.441 where: short stacking energy: -411.265 Base-Backbone interact. energy: -1.845 local terms energy: -385.609595 where: bonds (distance) C4'-P energy: -60.893 bonds (distance) P-C4' energy: -63.299 flat angles C4'-P-C4' energy: -79.859 flat angles P-C4'-P energy: -62.993 tors. eta vs tors. theta energy: -118.565 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1265.026117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.026117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.639285 (E_RNA) where: Base-Base interactions energy: -892.769 where: short stacking energy: -362.051 Base-Backbone interact. energy: -0.352 local terms energy: -372.518078 where: bonds (distance) C4'-P energy: -74.508 bonds (distance) P-C4' energy: -57.210 flat angles C4'-P-C4' energy: -86.672 flat angles P-C4'-P energy: -51.912 tors. eta vs tors. theta energy: -102.217 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1194.072678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.072678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.546840 (E_RNA) where: Base-Base interactions energy: -835.341 where: short stacking energy: -354.807 Base-Backbone interact. energy: 3.544 local terms energy: -363.749120 where: bonds (distance) C4'-P energy: -68.564 bonds (distance) P-C4' energy: -72.697 flat angles C4'-P-C4' energy: -72.970 flat angles P-C4'-P energy: -44.851 tors. eta vs tors. theta energy: -104.667 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1156.655978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.655978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.236636 (E_RNA) where: Base-Base interactions energy: -821.075 where: short stacking energy: -341.428 Base-Backbone interact. energy: 5.318 local terms energy: -341.479298 where: bonds (distance) C4'-P energy: -65.364 bonds (distance) P-C4' energy: -75.893 flat angles C4'-P-C4' energy: -63.338 flat angles P-C4'-P energy: -45.486 tors. eta vs tors. theta energy: -91.399 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1050.707558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.707558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.849202 (E_RNA) where: Base-Base interactions energy: -746.341 where: short stacking energy: -287.663 Base-Backbone interact. energy: 1.051 local terms energy: -306.558939 where: bonds (distance) C4'-P energy: -59.226 bonds (distance) P-C4' energy: -67.353 flat angles C4'-P-C4' energy: -60.847 flat angles P-C4'-P energy: -48.054 tors. eta vs tors. theta energy: -71.079 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -951.999744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.999744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.335669 (E_RNA) where: Base-Base interactions energy: -648.243 where: short stacking energy: -283.718 Base-Backbone interact. energy: -0.116 local terms energy: -309.976705 where: bonds (distance) C4'-P energy: -72.162 bonds (distance) P-C4' energy: -61.956 flat angles C4'-P-C4' energy: -64.732 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -73.787 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1447.194807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.194807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.734429 (E_RNA) where: Base-Base interactions energy: -1021.509 where: short stacking energy: -446.461 Base-Backbone interact. energy: -1.063 local terms energy: -428.162093 where: bonds (distance) C4'-P energy: -77.569 bonds (distance) P-C4' energy: -74.025 flat angles C4'-P-C4' energy: -87.331 flat angles P-C4'-P energy: -60.846 tors. eta vs tors. theta energy: -128.391 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1433.697983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.697983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.455423 (E_RNA) where: Base-Base interactions energy: -1007.057 where: short stacking energy: -429.762 Base-Backbone interact. energy: -0.327 local terms energy: -427.072007 where: bonds (distance) C4'-P energy: -71.150 bonds (distance) P-C4' energy: -75.003 flat angles C4'-P-C4' energy: -91.073 flat angles P-C4'-P energy: -62.556 tors. eta vs tors. theta energy: -127.290 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1384.141406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.141406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.281909 (E_RNA) where: Base-Base interactions energy: -953.989 where: short stacking energy: -414.338 Base-Backbone interact. energy: -0.805 local terms energy: -429.487768 where: bonds (distance) C4'-P energy: -75.642 bonds (distance) P-C4' energy: -78.961 flat angles C4'-P-C4' energy: -82.028 flat angles P-C4'-P energy: -65.643 tors. eta vs tors. theta energy: -127.214 Dist. restrs. and SS energy: 0.141 (S_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: 190 Temperature: 1.050000 Total energy: -1358.302527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.302527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.112536 (E_RNA) where: Base-Base interactions energy: -971.021 where: short stacking energy: -399.976 Base-Backbone interact. energy: 2.189 local terms energy: -391.280848 where: bonds (distance) C4'-P energy: -67.452 bonds (distance) P-C4' energy: -63.769 flat angles C4'-P-C4' energy: -80.742 flat angles P-C4'-P energy: -51.497 tors. eta vs tors. theta energy: -127.820 Dist. restrs. and SS energy: 1.810 (S_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: 190 Temperature: 1.100000 Total energy: -1308.699012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.699012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.690742 (E_RNA) where: Base-Base interactions energy: -944.497 where: short stacking energy: -390.566 Base-Backbone interact. energy: -1.318 local terms energy: -363.875760 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -62.908 flat angles C4'-P-C4' energy: -80.499 flat angles P-C4'-P energy: -64.260 tors. eta vs tors. theta energy: -107.398 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1279.437895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.437895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.126140 (E_RNA) where: Base-Base interactions energy: -896.790 where: short stacking energy: -390.151 Base-Backbone interact. energy: -3.925 local terms energy: -379.411603 where: bonds (distance) C4'-P energy: -80.588 bonds (distance) P-C4' energy: -65.100 flat angles C4'-P-C4' energy: -77.119 flat angles P-C4'-P energy: -45.312 tors. eta vs tors. theta energy: -111.293 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1241.932503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.932503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.818376 (E_RNA) where: Base-Base interactions energy: -860.423 where: short stacking energy: -365.079 Base-Backbone interact. energy: -2.349 local terms energy: -381.046342 where: bonds (distance) C4'-P energy: -58.392 bonds (distance) P-C4' energy: -66.520 flat angles C4'-P-C4' energy: -87.366 flat angles P-C4'-P energy: -60.887 tors. eta vs tors. theta energy: -107.881 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1111.413218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.413218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.515137 (E_RNA) where: Base-Base interactions energy: -791.355 where: short stacking energy: -330.767 Base-Backbone interact. energy: -0.792 local terms energy: -320.367763 where: bonds (distance) C4'-P energy: -66.064 bonds (distance) P-C4' energy: -62.079 flat angles C4'-P-C4' energy: -76.809 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -81.016 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1039.306491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.306491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.827991 (E_RNA) where: Base-Base interactions energy: -737.228 where: short stacking energy: -298.168 Base-Backbone interact. energy: -1.426 local terms energy: -301.173381 where: bonds (distance) C4'-P energy: -53.563 bonds (distance) P-C4' energy: -68.520 flat angles C4'-P-C4' energy: -61.101 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -84.709 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -953.695546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.695546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.586598 (E_RNA) where: Base-Base interactions energy: -685.290 where: short stacking energy: -284.450 Base-Backbone interact. energy: -1.144 local terms energy: -274.153476 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -60.142 flat angles C4'-P-C4' energy: -63.247 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -71.074 Dist. restrs. and SS energy: 6.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1446.835974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.835974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.032029 (E_RNA) where: Base-Base interactions energy: -1028.303 where: short stacking energy: -451.382 Base-Backbone interact. energy: 0.314 local terms energy: -423.043077 where: bonds (distance) C4'-P energy: -64.297 bonds (distance) P-C4' energy: -71.557 flat angles C4'-P-C4' energy: -93.868 flat angles P-C4'-P energy: -59.185 tors. eta vs tors. theta energy: -134.136 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1417.179033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.179033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.833169 (E_RNA) where: Base-Base interactions energy: -984.326 where: short stacking energy: -412.104 Base-Backbone interact. energy: -0.584 local terms energy: -432.923628 where: bonds (distance) C4'-P energy: -74.031 bonds (distance) P-C4' energy: -83.328 flat angles C4'-P-C4' energy: -92.944 flat angles P-C4'-P energy: -62.003 tors. eta vs tors. theta energy: -120.617 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1393.732684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.732684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.240494 (E_RNA) where: Base-Base interactions energy: -993.706 where: short stacking energy: -434.582 Base-Backbone interact. energy: 0.540 local terms energy: -401.074454 where: bonds (distance) C4'-P energy: -60.596 bonds (distance) P-C4' energy: -70.875 flat angles C4'-P-C4' energy: -84.470 flat angles P-C4'-P energy: -57.054 tors. eta vs tors. theta energy: -128.080 Dist. restrs. and SS energy: 0.508 (S_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: 191 Temperature: 1.050000 Total energy: -1365.603740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.603740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.944776 (E_RNA) where: Base-Base interactions energy: -966.613 where: short stacking energy: -420.937 Base-Backbone interact. energy: 1.661 local terms energy: -400.992830 where: bonds (distance) C4'-P energy: -74.308 bonds (distance) P-C4' energy: -69.918 flat angles C4'-P-C4' energy: -78.578 flat angles P-C4'-P energy: -54.085 tors. eta vs tors. theta energy: -124.104 Dist. restrs. and SS energy: 0.341 (S_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: 191 Temperature: 1.100000 Total energy: -1305.801109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.801109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.367198 (E_RNA) where: Base-Base interactions energy: -918.650 where: short stacking energy: -386.336 Base-Backbone interact. energy: -1.840 local terms energy: -385.877192 where: bonds (distance) C4'-P energy: -66.022 bonds (distance) P-C4' energy: -60.893 flat angles C4'-P-C4' energy: -83.527 flat angles P-C4'-P energy: -62.051 tors. eta vs tors. theta energy: -113.384 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1288.900210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.900210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.619536 (E_RNA) where: Base-Base interactions energy: -926.549 where: short stacking energy: -391.984 Base-Backbone interact. energy: -1.564 local terms energy: -362.506039 where: bonds (distance) C4'-P energy: -58.762 bonds (distance) P-C4' energy: -55.856 flat angles C4'-P-C4' energy: -72.631 flat angles P-C4'-P energy: -51.999 tors. eta vs tors. theta energy: -123.258 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1213.744500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.744500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.897756 (E_RNA) where: Base-Base interactions energy: -856.200 where: short stacking energy: -361.970 Base-Backbone interact. energy: -2.146 local terms energy: -357.552315 where: bonds (distance) C4'-P energy: -72.155 bonds (distance) P-C4' energy: -63.989 flat angles C4'-P-C4' energy: -79.740 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -97.858 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1044.374648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.374648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.929846 (E_RNA) where: Base-Base interactions energy: -744.181 where: short stacking energy: -301.809 Base-Backbone interact. energy: -2.338 local terms energy: -298.410618 where: bonds (distance) C4'-P energy: -58.029 bonds (distance) P-C4' energy: -60.592 flat angles C4'-P-C4' energy: -73.713 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -75.250 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. 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: -1081.073482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.073482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.039867 (E_RNA) where: Base-Base interactions energy: -751.766 where: short stacking energy: -320.833 Base-Backbone interact. energy: 0.786 local terms energy: -331.059221 where: bonds (distance) C4'-P energy: -63.866 bonds (distance) P-C4' energy: -67.273 flat angles C4'-P-C4' energy: -62.903 flat angles P-C4'-P energy: -40.830 tors. eta vs tors. theta energy: -96.186 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -936.520205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.520205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.169341 (E_RNA) where: Base-Base interactions energy: -672.530 where: short stacking energy: -272.195 Base-Backbone interact. energy: -0.686 local terms energy: -269.953941 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -61.922 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -65.100 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1454.826880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.826880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.304638 (E_RNA) where: Base-Base interactions energy: -1029.646 where: short stacking energy: -442.259 Base-Backbone interact. energy: -0.036 local terms energy: -427.623353 where: bonds (distance) C4'-P energy: -69.362 bonds (distance) P-C4' energy: -81.633 flat angles C4'-P-C4' energy: -91.866 flat angles P-C4'-P energy: -55.729 tors. eta vs tors. theta energy: -129.034 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1421.837616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.837616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.552452 (E_RNA) where: Base-Base interactions energy: -1002.369 where: short stacking energy: -406.495 Base-Backbone interact. energy: -1.434 local terms energy: -418.750071 where: bonds (distance) C4'-P energy: -69.872 bonds (distance) P-C4' energy: -81.986 flat angles C4'-P-C4' energy: -89.685 flat angles P-C4'-P energy: -56.592 tors. eta vs tors. theta energy: -120.615 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1398.390874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.390874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.829986 (E_RNA) where: Base-Base interactions energy: -980.377 where: short stacking energy: -423.184 Base-Backbone interact. energy: -1.093 local terms energy: -417.360335 where: bonds (distance) C4'-P energy: -73.523 bonds (distance) P-C4' energy: -72.537 flat angles C4'-P-C4' energy: -86.319 flat angles P-C4'-P energy: -62.306 tors. eta vs tors. theta energy: -122.675 Dist. restrs. and SS energy: 0.439 (S_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: 192 Temperature: 1.050000 Total energy: -1378.609843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.609843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.946078 (E_RNA) where: Base-Base interactions energy: -974.413 where: short stacking energy: -421.156 Base-Backbone interact. energy: -0.752 local terms energy: -403.780216 where: bonds (distance) C4'-P energy: -73.299 bonds (distance) P-C4' energy: -75.133 flat angles C4'-P-C4' energy: -82.833 flat angles P-C4'-P energy: -50.150 tors. eta vs tors. theta energy: -122.365 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1311.614069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.614069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.540008 (E_RNA) where: Base-Base interactions energy: -927.312 where: short stacking energy: -393.777 Base-Backbone interact. energy: -2.059 local terms energy: -383.169356 where: bonds (distance) C4'-P energy: -67.490 bonds (distance) P-C4' energy: -65.315 flat angles C4'-P-C4' energy: -90.478 flat angles P-C4'-P energy: -45.420 tors. eta vs tors. theta energy: -114.467 Dist. restrs. and SS energy: 0.926 (S_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: 192 Temperature: 1.150000 Total energy: -1262.075944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.075944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.308039 (E_RNA) where: Base-Base interactions energy: -893.591 where: short stacking energy: -376.440 Base-Backbone interact. energy: -0.989 local terms energy: -368.728308 where: bonds (distance) C4'-P energy: -70.869 bonds (distance) P-C4' energy: -64.327 flat angles C4'-P-C4' energy: -77.369 flat angles P-C4'-P energy: -57.263 tors. eta vs tors. theta energy: -98.900 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1198.776809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.776809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.070581 (E_RNA) where: Base-Base interactions energy: -845.974 where: short stacking energy: -349.717 Base-Backbone interact. energy: -0.807 local terms energy: -354.289683 where: bonds (distance) C4'-P energy: -54.353 bonds (distance) P-C4' energy: -74.118 flat angles C4'-P-C4' energy: -76.594 flat angles P-C4'-P energy: -51.988 tors. eta vs tors. theta energy: -97.237 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1106.403403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.403403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.793994 (E_RNA) where: Base-Base interactions energy: -786.995 where: short stacking energy: -313.502 Base-Backbone interact. energy: 3.124 local terms energy: -323.923721 where: bonds (distance) C4'-P energy: -72.098 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -66.573 flat angles P-C4'-P energy: -47.580 tors. eta vs tors. theta energy: -78.883 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1073.959137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.959137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.846515 (E_RNA) where: Base-Base interactions energy: -749.780 where: short stacking energy: -291.775 Base-Backbone interact. energy: 0.488 local terms energy: -325.554660 where: bonds (distance) C4'-P energy: -59.646 bonds (distance) P-C4' energy: -59.483 flat angles C4'-P-C4' energy: -72.831 flat angles P-C4'-P energy: -51.137 tors. eta vs tors. theta energy: -82.458 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -930.894033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.894033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.974627 (E_RNA) where: Base-Base interactions energy: -653.434 where: short stacking energy: -239.782 Base-Backbone interact. energy: -0.250 local terms energy: -279.291108 where: bonds (distance) C4'-P energy: -58.669 bonds (distance) P-C4' energy: -63.013 flat angles C4'-P-C4' energy: -65.444 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -53.956 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1460.970197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.970197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.070112 (E_RNA) where: Base-Base interactions energy: -1009.120 where: short stacking energy: -434.745 Base-Backbone interact. energy: -0.969 local terms energy: -453.980710 where: bonds (distance) C4'-P energy: -85.485 bonds (distance) P-C4' energy: -83.456 flat angles C4'-P-C4' energy: -88.326 flat angles P-C4'-P energy: -67.242 tors. eta vs tors. theta energy: -129.471 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1403.147870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.147870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.038131 (E_RNA) where: Base-Base interactions energy: -987.731 where: short stacking energy: -430.584 Base-Backbone interact. energy: -1.188 local terms energy: -415.119373 where: bonds (distance) C4'-P energy: -72.435 bonds (distance) P-C4' energy: -74.091 flat angles C4'-P-C4' energy: -87.828 flat angles P-C4'-P energy: -54.556 tors. eta vs tors. theta energy: -126.210 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1388.376493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.376493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.602513 (E_RNA) where: Base-Base interactions energy: -999.907 where: short stacking energy: -425.669 Base-Backbone interact. energy: -0.141 local terms energy: -388.554455 where: bonds (distance) C4'-P energy: -70.155 bonds (distance) P-C4' energy: -63.982 flat angles C4'-P-C4' energy: -81.719 flat angles P-C4'-P energy: -48.413 tors. eta vs tors. theta energy: -124.285 Dist. restrs. and SS energy: 0.226 (S_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: 193 Temperature: 1.050000 Total energy: -1362.011670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.011670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.419680 (E_RNA) where: Base-Base interactions energy: -957.434 where: short stacking energy: -413.659 Base-Backbone interact. energy: -1.143 local terms energy: -403.842629 where: bonds (distance) C4'-P energy: -72.057 bonds (distance) P-C4' energy: -65.616 flat angles C4'-P-C4' energy: -86.350 flat angles P-C4'-P energy: -54.346 tors. eta vs tors. theta energy: -125.473 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1344.690665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.690665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.229214 (E_RNA) where: Base-Base interactions energy: -942.937 where: short stacking energy: -401.623 Base-Backbone interact. energy: -2.979 local terms energy: -399.313087 where: bonds (distance) C4'-P energy: -68.791 bonds (distance) P-C4' energy: -58.691 flat angles C4'-P-C4' energy: -92.093 flat angles P-C4'-P energy: -61.120 tors. eta vs tors. theta energy: -118.618 Dist. restrs. and SS energy: 0.539 (S_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: 193 Temperature: 1.150000 Total energy: -1256.332757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.332757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.586940 (E_RNA) where: Base-Base interactions energy: -893.285 where: short stacking energy: -380.120 Base-Backbone interact. energy: -0.662 local terms energy: -363.640270 where: bonds (distance) C4'-P energy: -59.110 bonds (distance) P-C4' energy: -70.048 flat angles C4'-P-C4' energy: -80.323 flat angles P-C4'-P energy: -44.004 tors. eta vs tors. theta energy: -110.155 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1234.691167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.691167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.557904 (E_RNA) where: Base-Base interactions energy: -886.195 where: short stacking energy: -378.746 Base-Backbone interact. energy: 1.198 local terms energy: -352.560339 where: bonds (distance) C4'-P energy: -55.479 bonds (distance) P-C4' energy: -69.503 flat angles C4'-P-C4' energy: -75.114 flat angles P-C4'-P energy: -55.336 tors. eta vs tors. theta energy: -97.128 Dist. restrs. and SS energy: 2.867 (S_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: 193 Temperature: 1.250000 Total energy: -1111.395497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.395497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.083367 (E_RNA) where: Base-Base interactions energy: -778.517 where: short stacking energy: -335.518 Base-Backbone interact. energy: -3.323 local terms energy: -330.243423 where: bonds (distance) C4'-P energy: -59.387 bonds (distance) P-C4' energy: -61.960 flat angles C4'-P-C4' energy: -76.528 flat angles P-C4'-P energy: -43.519 tors. eta vs tors. theta energy: -88.850 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1076.614724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.614724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.403403 (E_RNA) where: Base-Base interactions energy: -725.958 where: short stacking energy: -310.773 Base-Backbone interact. energy: -1.376 local terms energy: -350.069362 where: bonds (distance) C4'-P energy: -63.084 bonds (distance) P-C4' energy: -74.471 flat angles C4'-P-C4' energy: -81.238 flat angles P-C4'-P energy: -55.189 tors. eta vs tors. theta energy: -76.089 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -954.106985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.106985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.432837 (E_RNA) where: Base-Base interactions energy: -662.276 where: short stacking energy: -264.075 Base-Backbone interact. energy: -1.658 local terms energy: -293.499341 where: bonds (distance) C4'-P energy: -62.607 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -60.701 flat angles P-C4'-P energy: -50.515 tors. eta vs tors. theta energy: -66.306 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1446.431424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.431424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.470325 (E_RNA) where: Base-Base interactions energy: -1030.587 where: short stacking energy: -455.390 Base-Backbone interact. energy: -0.844 local terms energy: -418.039682 where: bonds (distance) C4'-P energy: -71.462 bonds (distance) P-C4' energy: -66.202 flat angles C4'-P-C4' energy: -91.819 flat angles P-C4'-P energy: -50.929 tors. eta vs tors. theta energy: -137.628 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1401.046434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.046434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.778899 (E_RNA) where: Base-Base interactions energy: -983.292 where: short stacking energy: -433.093 Base-Backbone interact. energy: -0.950 local terms energy: -417.536384 where: bonds (distance) C4'-P energy: -63.180 bonds (distance) P-C4' energy: -78.166 flat angles C4'-P-C4' energy: -90.437 flat angles P-C4'-P energy: -60.858 tors. eta vs tors. theta energy: -124.894 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1392.630926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.630926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.351247 (E_RNA) where: Base-Base interactions energy: -983.142 where: short stacking energy: -424.746 Base-Backbone interact. energy: 0.650 local terms energy: -410.858741 where: bonds (distance) C4'-P energy: -73.441 bonds (distance) P-C4' energy: -77.491 flat angles C4'-P-C4' energy: -82.104 flat angles P-C4'-P energy: -60.007 tors. eta vs tors. theta energy: -117.815 Dist. restrs. and SS energy: 0.720 (S_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: 194 Temperature: 1.050000 Total energy: -1345.060209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.060209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.781379 (E_RNA) where: Base-Base interactions energy: -952.911 where: short stacking energy: -403.508 Base-Backbone interact. energy: -0.475 local terms energy: -392.395303 where: bonds (distance) C4'-P energy: -64.358 bonds (distance) P-C4' energy: -69.235 flat angles C4'-P-C4' energy: -76.570 flat angles P-C4'-P energy: -58.974 tors. eta vs tors. theta energy: -123.258 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1301.008564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.008564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.824833 (E_RNA) where: Base-Base interactions energy: -910.651 where: short stacking energy: -372.433 Base-Backbone interact. energy: -2.830 local terms energy: -388.343233 where: bonds (distance) C4'-P energy: -68.682 bonds (distance) P-C4' energy: -70.453 flat angles C4'-P-C4' energy: -81.384 flat angles P-C4'-P energy: -54.409 tors. eta vs tors. theta energy: -113.415 Dist. restrs. and SS energy: 0.816 (S_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: 194 Temperature: 1.150000 Total energy: -1254.376884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.376884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.762920 (E_RNA) where: Base-Base interactions energy: -884.146 where: short stacking energy: -395.846 Base-Backbone interact. energy: -1.450 local terms energy: -369.166950 where: bonds (distance) C4'-P energy: -53.421 bonds (distance) P-C4' energy: -69.048 flat angles C4'-P-C4' energy: -87.172 flat angles P-C4'-P energy: -47.412 tors. eta vs tors. theta energy: -112.114 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1148.620127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.620127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.949791 (E_RNA) where: Base-Base interactions energy: -809.689 where: short stacking energy: -326.363 Base-Backbone interact. energy: -2.044 local terms energy: -337.216523 where: bonds (distance) C4'-P energy: -62.516 bonds (distance) P-C4' energy: -68.200 flat angles C4'-P-C4' energy: -67.664 flat angles P-C4'-P energy: -49.755 tors. eta vs tors. theta energy: -89.082 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1165.016842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.016842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.844832 (E_RNA) where: Base-Base interactions energy: -825.879 where: short stacking energy: -337.671 Base-Backbone interact. energy: 4.963 local terms energy: -346.929396 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -62.291 flat angles C4'-P-C4' energy: -88.900 flat angles P-C4'-P energy: -48.769 tors. eta vs tors. theta energy: -97.550 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1075.106144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.106144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.087837 (E_RNA) where: Base-Base interactions energy: -763.045 where: short stacking energy: -308.349 Base-Backbone interact. energy: -1.394 local terms energy: -311.648616 where: bonds (distance) C4'-P energy: -60.362 bonds (distance) P-C4' energy: -57.517 flat angles C4'-P-C4' energy: -62.341 flat angles P-C4'-P energy: -43.974 tors. eta vs tors. theta energy: -87.454 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -949.172384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.172384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.036932 (E_RNA) where: Base-Base interactions energy: -657.269 where: short stacking energy: -251.024 Base-Backbone interact. energy: -1.143 local terms energy: -292.624662 where: bonds (distance) C4'-P energy: -69.325 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -69.167 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1450.709568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.709568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.731091 (E_RNA) where: Base-Base interactions energy: -1012.585 where: short stacking energy: -448.636 Base-Backbone interact. energy: -0.774 local terms energy: -441.371821 where: bonds (distance) C4'-P energy: -77.628 bonds (distance) P-C4' energy: -79.632 flat angles C4'-P-C4' energy: -88.689 flat angles P-C4'-P energy: -61.231 tors. eta vs tors. theta energy: -134.192 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1415.378087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.378087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.436160 (E_RNA) where: Base-Base interactions energy: -984.558 where: short stacking energy: -430.402 Base-Backbone interact. energy: -1.933 local terms energy: -429.945766 where: bonds (distance) C4'-P energy: -82.726 bonds (distance) P-C4' energy: -75.120 flat angles C4'-P-C4' energy: -89.976 flat angles P-C4'-P energy: -61.019 tors. eta vs tors. theta energy: -121.105 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1377.939290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.939290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.180948 (E_RNA) where: Base-Base interactions energy: -978.440 where: short stacking energy: -426.897 Base-Backbone interact. energy: 0.246 local terms energy: -399.986298 where: bonds (distance) C4'-P energy: -69.315 bonds (distance) P-C4' energy: -60.007 flat angles C4'-P-C4' energy: -88.266 flat angles P-C4'-P energy: -55.640 tors. eta vs tors. theta energy: -126.759 Dist. restrs. and SS energy: 0.242 (S_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: 195 Temperature: 1.050000 Total energy: -1342.956764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.956764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.184340 (E_RNA) where: Base-Base interactions energy: -945.470 where: short stacking energy: -423.897 Base-Backbone interact. energy: -1.021 local terms energy: -396.692856 where: bonds (distance) C4'-P energy: -71.797 bonds (distance) P-C4' energy: -59.511 flat angles C4'-P-C4' energy: -88.155 flat angles P-C4'-P energy: -55.148 tors. eta vs tors. theta energy: -122.082 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. 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: -1307.381372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.381372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.829672 (E_RNA) where: Base-Base interactions energy: -933.379 where: short stacking energy: -393.933 Base-Backbone interact. energy: -1.330 local terms energy: -373.120746 where: bonds (distance) C4'-P energy: -65.221 bonds (distance) P-C4' energy: -57.674 flat angles C4'-P-C4' energy: -80.150 flat angles P-C4'-P energy: -57.133 tors. eta vs tors. theta energy: -112.942 Dist. restrs. and SS energy: 0.448 (S_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: 195 Temperature: 1.150000 Total energy: -1274.028474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.028474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.337124 (E_RNA) where: Base-Base interactions energy: -900.517 where: short stacking energy: -377.548 Base-Backbone interact. energy: -0.779 local terms energy: -373.040855 where: bonds (distance) C4'-P energy: -60.273 bonds (distance) P-C4' energy: -69.204 flat angles C4'-P-C4' energy: -87.359 flat angles P-C4'-P energy: -51.728 tors. eta vs tors. theta energy: -104.477 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1171.607869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.607869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.597758 (E_RNA) where: Base-Base interactions energy: -831.952 where: short stacking energy: -348.919 Base-Backbone interact. energy: -0.250 local terms energy: -340.395363 where: bonds (distance) C4'-P energy: -68.835 bonds (distance) P-C4' energy: -66.556 flat angles C4'-P-C4' energy: -71.739 flat angles P-C4'-P energy: -41.822 tors. eta vs tors. theta energy: -91.443 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1168.354572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.354572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.915826 (E_RNA) where: Base-Base interactions energy: -822.441 where: short stacking energy: -337.525 Base-Backbone interact. energy: 0.023 local terms energy: -346.497305 where: bonds (distance) C4'-P energy: -58.256 bonds (distance) P-C4' energy: -57.025 flat angles C4'-P-C4' energy: -79.687 flat angles P-C4'-P energy: -47.097 tors. eta vs tors. theta energy: -104.432 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1046.474236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.474236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.227005 (E_RNA) where: Base-Base interactions energy: -739.698 where: short stacking energy: -282.765 Base-Backbone interact. energy: -3.417 local terms energy: -304.112377 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -71.913 flat angles C4'-P-C4' energy: -68.209 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -78.001 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -942.383649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.383649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.754127 (E_RNA) where: Base-Base interactions energy: -654.052 where: short stacking energy: -266.997 Base-Backbone interact. energy: -1.142 local terms energy: -291.560367 where: bonds (distance) C4'-P energy: -63.787 bonds (distance) P-C4' energy: -56.595 flat angles C4'-P-C4' energy: -60.791 flat angles P-C4'-P energy: -41.478 tors. eta vs tors. theta energy: -68.909 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1468.064453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.064453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.935335 (E_RNA) where: Base-Base interactions energy: -1020.253 where: short stacking energy: -453.157 Base-Backbone interact. energy: -0.006 local terms energy: -450.676563 where: bonds (distance) C4'-P energy: -83.001 bonds (distance) P-C4' energy: -80.564 flat angles C4'-P-C4' energy: -88.688 flat angles P-C4'-P energy: -64.265 tors. eta vs tors. theta energy: -134.158 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1422.864726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.864726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.055533 (E_RNA) where: Base-Base interactions energy: -992.990 where: short stacking energy: -443.781 Base-Backbone interact. energy: 0.018 local terms energy: -430.083257 where: bonds (distance) C4'-P energy: -68.836 bonds (distance) P-C4' energy: -76.427 flat angles C4'-P-C4' energy: -90.307 flat angles P-C4'-P energy: -59.524 tors. eta vs tors. theta energy: -134.990 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1372.281113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.281113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.791394 (E_RNA) where: Base-Base interactions energy: -969.698 where: short stacking energy: -415.738 Base-Backbone interact. energy: -2.205 local terms energy: -400.888676 where: bonds (distance) C4'-P energy: -55.752 bonds (distance) P-C4' energy: -79.407 flat angles C4'-P-C4' energy: -83.196 flat angles P-C4'-P energy: -57.210 tors. eta vs tors. theta energy: -125.323 Dist. restrs. and SS energy: 0.510 (S_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: -1330.269506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.269506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.928450 (E_RNA) where: Base-Base interactions energy: -932.974 where: short stacking energy: -395.228 Base-Backbone interact. energy: -1.223 local terms energy: -396.731092 where: bonds (distance) C4'-P energy: -75.858 bonds (distance) P-C4' energy: -71.987 flat angles C4'-P-C4' energy: -71.280 flat angles P-C4'-P energy: -62.382 tors. eta vs tors. theta energy: -115.223 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. 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: -1336.228806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.228806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.289562 (E_RNA) where: Base-Base interactions energy: -942.781 where: short stacking energy: -406.150 Base-Backbone interact. energy: -2.180 local terms energy: -394.328600 where: bonds (distance) C4'-P energy: -56.531 bonds (distance) P-C4' energy: -72.644 flat angles C4'-P-C4' energy: -86.542 flat angles P-C4'-P energy: -62.289 tors. eta vs tors. theta energy: -116.322 Dist. restrs. and SS energy: 3.061 (S_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: 196 Temperature: 1.150000 Total energy: -1273.154223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.154223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.695590 (E_RNA) where: Base-Base interactions energy: -905.222 where: short stacking energy: -378.454 Base-Backbone interact. energy: -2.185 local terms energy: -367.288982 where: bonds (distance) C4'-P energy: -69.298 bonds (distance) P-C4' energy: -61.928 flat angles C4'-P-C4' energy: -79.736 flat angles P-C4'-P energy: -41.828 tors. eta vs tors. theta energy: -114.499 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1194.697029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.697029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.074458 (E_RNA) where: Base-Base interactions energy: -846.455 where: short stacking energy: -355.084 Base-Backbone interact. energy: -0.506 local terms energy: -348.112978 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -61.947 flat angles C4'-P-C4' energy: -74.680 flat angles P-C4'-P energy: -50.596 tors. eta vs tors. theta energy: -107.206 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1192.805587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.805587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.974584 (E_RNA) where: Base-Base interactions energy: -850.695 where: short stacking energy: -354.790 Base-Backbone interact. energy: -3.379 local terms energy: -344.901125 where: bonds (distance) C4'-P energy: -65.952 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -79.068 flat angles P-C4'-P energy: -56.365 tors. eta vs tors. theta energy: -98.694 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1049.553171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.553171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.753377 (E_RNA) where: Base-Base interactions energy: -745.140 where: short stacking energy: -293.617 Base-Backbone interact. energy: -2.102 local terms energy: -302.512039 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -61.182 flat angles C4'-P-C4' energy: -75.120 flat angles P-C4'-P energy: -49.792 tors. eta vs tors. theta energy: -80.144 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -930.920192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.920192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.913985 (E_RNA) where: Base-Base interactions energy: -637.970 where: short stacking energy: -263.983 Base-Backbone interact. energy: -3.073 local terms energy: -293.871247 where: bonds (distance) C4'-P energy: -69.060 bonds (distance) P-C4' energy: -62.109 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -44.422 tors. eta vs tors. theta energy: -67.715 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1454.538919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.538919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.996835 (E_RNA) where: Base-Base interactions energy: -1010.803 where: short stacking energy: -444.977 Base-Backbone interact. energy: -1.016 local terms energy: -445.178335 where: bonds (distance) C4'-P energy: -85.922 bonds (distance) P-C4' energy: -80.689 flat angles C4'-P-C4' energy: -83.189 flat angles P-C4'-P energy: -61.508 tors. eta vs tors. theta energy: -133.870 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1424.995316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.995316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.412172 (E_RNA) where: Base-Base interactions energy: -991.285 where: short stacking energy: -436.957 Base-Backbone interact. energy: 0.170 local terms energy: -435.297088 where: bonds (distance) C4'-P energy: -71.702 bonds (distance) P-C4' energy: -77.667 flat angles C4'-P-C4' energy: -87.287 flat angles P-C4'-P energy: -67.701 tors. eta vs tors. theta energy: -130.939 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1379.718098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.718098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.370630 (E_RNA) where: Base-Base interactions energy: -973.308 where: short stacking energy: -438.732 Base-Backbone interact. energy: 0.750 local terms energy: -407.813137 where: bonds (distance) C4'-P energy: -58.672 bonds (distance) P-C4' energy: -77.280 flat angles C4'-P-C4' energy: -89.874 flat angles P-C4'-P energy: -58.440 tors. eta vs tors. theta energy: -123.546 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. 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: -1335.453083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.453083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.044084 (E_RNA) where: Base-Base interactions energy: -930.157 where: short stacking energy: -393.098 Base-Backbone interact. energy: -2.171 local terms energy: -407.716280 where: bonds (distance) C4'-P energy: -69.391 bonds (distance) P-C4' energy: -76.189 flat angles C4'-P-C4' energy: -88.776 flat angles P-C4'-P energy: -54.232 tors. eta vs tors. theta energy: -119.128 Dist. restrs. and SS energy: 4.591 (S_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: -1283.218165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.218165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.037224 (E_RNA) where: Base-Base interactions energy: -911.015 where: short stacking energy: -386.234 Base-Backbone interact. energy: 0.165 local terms energy: -373.187637 where: bonds (distance) C4'-P energy: -58.067 bonds (distance) P-C4' energy: -72.934 flat angles C4'-P-C4' energy: -74.332 flat angles P-C4'-P energy: -54.941 tors. eta vs tors. theta energy: -112.915 Dist. restrs. and SS energy: 0.819 (S_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: 197 Temperature: 1.150000 Total energy: -1284.426202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.426202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.536157 (E_RNA) where: Base-Base interactions energy: -908.533 where: short stacking energy: -404.798 Base-Backbone interact. energy: -1.757 local terms energy: -375.245220 where: bonds (distance) C4'-P energy: -60.628 bonds (distance) P-C4' energy: -60.375 flat angles C4'-P-C4' energy: -81.768 flat angles P-C4'-P energy: -56.102 tors. eta vs tors. theta energy: -116.372 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1209.735920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.735920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.488483 (E_RNA) where: Base-Base interactions energy: -878.591 where: short stacking energy: -357.080 Base-Backbone interact. energy: -0.540 local terms energy: -331.358041 where: bonds (distance) C4'-P energy: -63.610 bonds (distance) P-C4' energy: -60.571 flat angles C4'-P-C4' energy: -63.512 flat angles P-C4'-P energy: -45.062 tors. eta vs tors. theta energy: -98.603 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1148.522305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.522305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.368544 (E_RNA) where: Base-Base interactions energy: -837.399 where: short stacking energy: -342.709 Base-Backbone interact. energy: -0.677 local terms energy: -313.293443 where: bonds (distance) C4'-P energy: -58.615 bonds (distance) P-C4' energy: -59.080 flat angles C4'-P-C4' energy: -61.563 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -98.691 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1032.697062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.697062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.220336 (E_RNA) where: Base-Base interactions energy: -731.281 where: short stacking energy: -299.683 Base-Backbone interact. energy: -1.628 local terms energy: -300.311743 where: bonds (distance) C4'-P energy: -56.326 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -65.209 flat angles P-C4'-P energy: -65.283 tors. eta vs tors. theta energy: -64.133 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -943.342428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.342428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.041304 (E_RNA) where: Base-Base interactions energy: -660.580 where: short stacking energy: -273.038 Base-Backbone interact. energy: -0.627 local terms energy: -283.834453 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -62.123 flat angles C4'-P-C4' energy: -58.221 flat angles P-C4'-P energy: -41.024 tors. eta vs tors. theta energy: -68.401 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1445.500286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.500286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.711577 (E_RNA) where: Base-Base interactions energy: -996.799 where: short stacking energy: -441.625 Base-Backbone interact. energy: -1.355 local terms energy: -447.557513 where: bonds (distance) C4'-P energy: -74.993 bonds (distance) P-C4' energy: -85.192 flat angles C4'-P-C4' energy: -89.970 flat angles P-C4'-P energy: -66.718 tors. eta vs tors. theta energy: -130.684 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1426.616936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.616936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.838297 (E_RNA) where: Base-Base interactions energy: -998.181 where: short stacking energy: -439.421 Base-Backbone interact. energy: 1.167 local terms energy: -432.824358 where: bonds (distance) C4'-P energy: -70.517 bonds (distance) P-C4' energy: -79.904 flat angles C4'-P-C4' energy: -96.265 flat angles P-C4'-P energy: -56.709 tors. eta vs tors. theta energy: -129.429 Dist. restrs. and SS energy: 3.221 (S_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: 198 Temperature: 1.000000 Total energy: -1362.930206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.930206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.557641 (E_RNA) where: Base-Base interactions energy: -945.251 where: short stacking energy: -412.628 Base-Backbone interact. energy: -1.359 local terms energy: -416.947028 where: bonds (distance) C4'-P energy: -74.796 bonds (distance) P-C4' energy: -78.808 flat angles C4'-P-C4' energy: -86.426 flat angles P-C4'-P energy: -54.707 tors. eta vs tors. theta energy: -122.210 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. 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: -1336.101411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.101411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.732244 (E_RNA) where: Base-Base interactions energy: -957.357 where: short stacking energy: -400.856 Base-Backbone interact. energy: -0.352 local terms energy: -379.023157 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -73.567 flat angles C4'-P-C4' energy: -84.757 flat angles P-C4'-P energy: -56.792 tors. eta vs tors. theta energy: -115.375 Dist. restrs. and SS energy: 0.631 (S_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: -1264.410570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.410570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.536283 (E_RNA) where: Base-Base interactions energy: -892.128 where: short stacking energy: -358.107 Base-Backbone interact. energy: -1.594 local terms energy: -371.814252 where: bonds (distance) C4'-P energy: -64.225 bonds (distance) P-C4' energy: -69.800 flat angles C4'-P-C4' energy: -82.489 flat angles P-C4'-P energy: -54.157 tors. eta vs tors. theta energy: -101.142 Dist. restrs. and SS energy: 1.126 (S_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: 198 Temperature: 1.150000 Total energy: -1245.217172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.217172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.084339 (E_RNA) where: Base-Base interactions energy: -888.866 where: short stacking energy: -367.930 Base-Backbone interact. energy: -1.419 local terms energy: -355.799864 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -76.715 flat angles C4'-P-C4' energy: -75.873 flat angles P-C4'-P energy: -41.740 tors. eta vs tors. theta energy: -106.876 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1193.659481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.659481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.786382 (E_RNA) where: Base-Base interactions energy: -852.926 where: short stacking energy: -366.813 Base-Backbone interact. energy: -0.712 local terms energy: -341.148303 where: bonds (distance) C4'-P energy: -56.659 bonds (distance) P-C4' energy: -69.244 flat angles C4'-P-C4' energy: -71.484 flat angles P-C4'-P energy: -44.079 tors. eta vs tors. theta energy: -99.683 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1149.422380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.422380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.818453 (E_RNA) where: Base-Base interactions energy: -820.336 where: short stacking energy: -338.387 Base-Backbone interact. energy: -1.130 local terms energy: -330.352130 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -67.072 flat angles C4'-P-C4' energy: -68.395 flat angles P-C4'-P energy: -49.517 tors. eta vs tors. theta energy: -89.984 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. 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: -960.805611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.805611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.368025 (E_RNA) where: Base-Base interactions energy: -675.488 where: short stacking energy: -293.048 Base-Backbone interact. energy: 1.984 local terms energy: -294.864149 where: bonds (distance) C4'-P energy: -53.682 bonds (distance) P-C4' energy: -63.410 flat angles C4'-P-C4' energy: -64.668 flat angles P-C4'-P energy: -41.544 tors. eta vs tors. theta energy: -71.559 Dist. restrs. and SS energy: 7.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -990.870061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.870061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.661108 (E_RNA) where: Base-Base interactions energy: -683.902 where: short stacking energy: -281.888 Base-Backbone interact. energy: -0.568 local terms energy: -307.190629 where: bonds (distance) C4'-P energy: -60.088 bonds (distance) P-C4' energy: -59.513 flat angles C4'-P-C4' energy: -70.629 flat angles P-C4'-P energy: -47.115 tors. eta vs tors. theta energy: -69.846 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1460.772071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.772071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.264594 (E_RNA) where: Base-Base interactions energy: -1034.408 where: short stacking energy: -463.570 Base-Backbone interact. energy: -1.802 local terms energy: -425.055325 where: bonds (distance) C4'-P energy: -78.058 bonds (distance) P-C4' energy: -68.977 flat angles C4'-P-C4' energy: -87.506 flat angles P-C4'-P energy: -58.885 tors. eta vs tors. theta energy: -131.630 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1416.150417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.150417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.568919 (E_RNA) where: Base-Base interactions energy: -1001.640 where: short stacking energy: -444.861 Base-Backbone interact. energy: -1.249 local terms energy: -416.679805 where: bonds (distance) C4'-P energy: -67.771 bonds (distance) P-C4' energy: -74.216 flat angles C4'-P-C4' energy: -95.154 flat angles P-C4'-P energy: -48.637 tors. eta vs tors. theta energy: -130.902 Dist. restrs. and SS energy: 3.419 (S_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: 199 Temperature: 1.000000 Total energy: -1384.697323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.697323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.356201 (E_RNA) where: Base-Base interactions energy: -973.291 where: short stacking energy: -419.868 Base-Backbone interact. energy: 0.497 local terms energy: -412.562210 where: bonds (distance) C4'-P energy: -72.742 bonds (distance) P-C4' energy: -78.226 flat angles C4'-P-C4' energy: -83.096 flat angles P-C4'-P energy: -51.528 tors. eta vs tors. theta energy: -126.970 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. 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: -1337.720316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.720316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.401780 (E_RNA) where: Base-Base interactions energy: -952.219 where: short stacking energy: -395.680 Base-Backbone interact. energy: -2.252 local terms energy: -383.931395 where: bonds (distance) C4'-P energy: -71.627 bonds (distance) P-C4' energy: -68.805 flat angles C4'-P-C4' energy: -77.541 flat angles P-C4'-P energy: -45.557 tors. eta vs tors. theta energy: -120.401 Dist. restrs. and SS energy: 0.681 (S_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: -1264.934467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.934467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.884657 (E_RNA) where: Base-Base interactions energy: -897.769 where: short stacking energy: -379.231 Base-Backbone interact. energy: 2.170 local terms energy: -370.286064 where: bonds (distance) C4'-P energy: -63.715 bonds (distance) P-C4' energy: -56.464 flat angles C4'-P-C4' energy: -80.922 flat angles P-C4'-P energy: -61.630 tors. eta vs tors. theta energy: -107.554 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1269.880583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.880583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.796067 (E_RNA) where: Base-Base interactions energy: -880.970 where: short stacking energy: -363.812 Base-Backbone interact. energy: -0.419 local terms energy: -389.406707 where: bonds (distance) C4'-P energy: -66.283 bonds (distance) P-C4' energy: -71.608 flat angles C4'-P-C4' energy: -85.185 flat angles P-C4'-P energy: -48.548 tors. eta vs tors. theta energy: -117.783 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1187.534242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.534242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.422274 (E_RNA) where: Base-Base interactions energy: -849.547 where: short stacking energy: -360.261 Base-Backbone interact. energy: -0.153 local terms energy: -338.721716 where: bonds (distance) C4'-P energy: -60.784 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -76.668 flat angles P-C4'-P energy: -46.587 tors. eta vs tors. theta energy: -102.163 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1175.024769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.024769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.896191 (E_RNA) where: Base-Base interactions energy: -839.598 where: short stacking energy: -340.852 Base-Backbone interact. energy: 0.945 local terms energy: -337.242452 where: bonds (distance) C4'-P energy: -65.965 bonds (distance) P-C4' energy: -59.340 flat angles C4'-P-C4' energy: -73.473 flat angles P-C4'-P energy: -52.517 tors. eta vs tors. theta energy: -85.948 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. 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: -971.769977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.769977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.617249 (E_RNA) where: Base-Base interactions energy: -686.045 where: short stacking energy: -295.047 Base-Backbone interact. energy: -1.137 local terms energy: -287.435644 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -68.184 flat angles C4'-P-C4' energy: -61.649 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -64.903 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -963.933763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.933763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.074425 (E_RNA) where: Base-Base interactions energy: -682.959 where: short stacking energy: -288.790 Base-Backbone interact. energy: -1.860 local terms energy: -280.255325 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -57.074 flat angles C4'-P-C4' energy: -64.644 flat angles P-C4'-P energy: -45.739 tors. eta vs tors. theta energy: -66.000 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1467.436728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.436728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.780188 (E_RNA) where: Base-Base interactions energy: -1025.629 where: short stacking energy: -465.800 Base-Backbone interact. energy: 0.173 local terms energy: -442.324183 where: bonds (distance) C4'-P energy: -80.917 bonds (distance) P-C4' energy: -74.095 flat angles C4'-P-C4' energy: -93.198 flat angles P-C4'-P energy: -56.853 tors. eta vs tors. theta energy: -137.261 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1425.858357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.858357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.148757 (E_RNA) where: Base-Base interactions energy: -1008.165 where: short stacking energy: -434.982 Base-Backbone interact. energy: -0.037 local terms energy: -419.946663 where: bonds (distance) C4'-P energy: -65.109 bonds (distance) P-C4' energy: -72.482 flat angles C4'-P-C4' energy: -91.545 flat angles P-C4'-P energy: -57.933 tors. eta vs tors. theta energy: -132.878 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1394.189469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.189469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.798134 (E_RNA) where: Base-Base interactions energy: -984.257 where: short stacking energy: -429.079 Base-Backbone interact. energy: -2.115 local terms energy: -408.426450 where: bonds (distance) C4'-P energy: -54.950 bonds (distance) P-C4' energy: -76.696 flat angles C4'-P-C4' energy: -94.840 flat angles P-C4'-P energy: -61.090 tors. eta vs tors. theta energy: -120.850 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. 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: -1367.687332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.687332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.216845 (E_RNA) where: Base-Base interactions energy: -957.039 where: short stacking energy: -406.406 Base-Backbone interact. energy: -2.239 local terms energy: -408.938613 where: bonds (distance) C4'-P energy: -73.582 bonds (distance) P-C4' energy: -68.436 flat angles C4'-P-C4' energy: -92.310 flat angles P-C4'-P energy: -54.613 tors. eta vs tors. theta energy: -119.998 Dist. restrs. and SS energy: 0.530 (S_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: -1275.096321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.096321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.453625 (E_RNA) where: Base-Base interactions energy: -913.393 where: short stacking energy: -387.474 Base-Backbone interact. energy: -1.926 local terms energy: -360.133804 where: bonds (distance) C4'-P energy: -56.899 bonds (distance) P-C4' energy: -71.245 flat angles C4'-P-C4' energy: -77.305 flat angles P-C4'-P energy: -52.819 tors. eta vs tors. theta energy: -101.867 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1276.357758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.357758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.736023 (E_RNA) where: Base-Base interactions energy: -904.765 where: short stacking energy: -392.456 Base-Backbone interact. energy: -1.068 local terms energy: -372.903325 where: bonds (distance) C4'-P energy: -52.237 bonds (distance) P-C4' energy: -73.522 flat angles C4'-P-C4' energy: -82.495 flat angles P-C4'-P energy: -50.520 tors. eta vs tors. theta energy: -114.130 Dist. restrs. and SS energy: 2.378 (S_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: 200 Temperature: 1.200000 Total energy: -1193.441577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.441577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.155579 (E_RNA) where: Base-Base interactions energy: -846.112 where: short stacking energy: -350.582 Base-Backbone interact. energy: 0.392 local terms energy: -348.434908 where: bonds (distance) C4'-P energy: -62.153 bonds (distance) P-C4' energy: -59.481 flat angles C4'-P-C4' energy: -74.836 flat angles P-C4'-P energy: -51.413 tors. eta vs tors. theta energy: -100.552 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1181.862158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.862158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.564759 (E_RNA) where: Base-Base interactions energy: -842.156 where: short stacking energy: -357.330 Base-Backbone interact. energy: 3.617 local terms energy: -345.025695 where: bonds (distance) C4'-P energy: -56.671 bonds (distance) P-C4' energy: -67.780 flat angles C4'-P-C4' energy: -68.567 flat angles P-C4'-P energy: -50.490 tors. eta vs tors. theta energy: -101.517 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. 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: -992.773193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.773193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.382452 (E_RNA) where: Base-Base interactions energy: -683.900 where: short stacking energy: -284.747 Base-Backbone interact. energy: -0.617 local terms energy: -313.865815 where: bonds (distance) C4'-P energy: -66.051 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -72.131 flat angles P-C4'-P energy: -48.575 tors. eta vs tors. theta energy: -74.165 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -989.295178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.295178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.473850 (E_RNA) where: Base-Base interactions energy: -700.202 where: short stacking energy: -286.289 Base-Backbone interact. energy: -4.375 local terms energy: -285.896303 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -56.112 flat angles C4'-P-C4' energy: -74.054 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -70.120 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1461.738660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.738660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.038209 (E_RNA) where: Base-Base interactions energy: -1032.126 where: short stacking energy: -452.343 Base-Backbone interact. energy: -0.953 local terms energy: -428.958935 where: bonds (distance) C4'-P energy: -68.443 bonds (distance) P-C4' energy: -78.688 flat angles C4'-P-C4' energy: -87.717 flat angles P-C4'-P energy: -57.874 tors. eta vs tors. theta energy: -136.237 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1412.237774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.237774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.706114 (E_RNA) where: Base-Base interactions energy: -997.700 where: short stacking energy: -434.489 Base-Backbone interact. energy: -2.505 local terms energy: -415.501346 where: bonds (distance) C4'-P energy: -76.213 bonds (distance) P-C4' energy: -73.460 flat angles C4'-P-C4' energy: -84.639 flat angles P-C4'-P energy: -54.977 tors. eta vs tors. theta energy: -126.212 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1375.096149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.096149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.258101 (E_RNA) where: Base-Base interactions energy: -998.233 where: short stacking energy: -410.405 Base-Backbone interact. energy: -0.779 local terms energy: -376.246747 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -76.566 flat angles C4'-P-C4' energy: -88.460 flat angles P-C4'-P energy: -45.082 tors. eta vs tors. theta energy: -121.189 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1359.191352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.191352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.257192 (E_RNA) where: Base-Base interactions energy: -966.744 where: short stacking energy: -394.192 Base-Backbone interact. energy: 0.549 local terms energy: -394.062361 where: bonds (distance) C4'-P energy: -63.618 bonds (distance) P-C4' energy: -71.875 flat angles C4'-P-C4' energy: -85.863 flat angles P-C4'-P energy: -62.354 tors. eta vs tors. theta energy: -110.353 Dist. restrs. and SS energy: 1.066 (S_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: 201 Temperature: 1.100000 Total energy: -1257.237681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.237681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.501873 (E_RNA) where: Base-Base interactions energy: -885.739 where: short stacking energy: -374.444 Base-Backbone interact. energy: -1.253 local terms energy: -371.509983 where: bonds (distance) C4'-P energy: -70.982 bonds (distance) P-C4' energy: -66.234 flat angles C4'-P-C4' energy: -79.002 flat angles P-C4'-P energy: -42.810 tors. eta vs tors. theta energy: -112.482 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1281.775849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.775849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.174674 (E_RNA) where: Base-Base interactions energy: -900.408 where: short stacking energy: -389.353 Base-Backbone interact. energy: -1.158 local terms energy: -380.608297 where: bonds (distance) C4'-P energy: -72.809 bonds (distance) P-C4' energy: -60.917 flat angles C4'-P-C4' energy: -85.469 flat angles P-C4'-P energy: -43.623 tors. eta vs tors. theta energy: -117.789 Dist. restrs. and SS energy: 0.399 (S_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: 201 Temperature: 1.200000 Total energy: -1191.242904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.242904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.268411 (E_RNA) where: Base-Base interactions energy: -851.245 where: short stacking energy: -347.964 Base-Backbone interact. energy: 1.179 local terms energy: -342.202344 where: bonds (distance) C4'-P energy: -58.845 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -72.093 flat angles P-C4'-P energy: -56.729 tors. eta vs tors. theta energy: -104.433 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1190.997690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.997690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.242833 (E_RNA) where: Base-Base interactions energy: -841.228 where: short stacking energy: -353.140 Base-Backbone interact. energy: 0.581 local terms energy: -351.595405 where: bonds (distance) C4'-P energy: -56.690 bonds (distance) P-C4' energy: -67.782 flat angles C4'-P-C4' energy: -77.804 flat angles P-C4'-P energy: -45.469 tors. eta vs tors. theta energy: -103.851 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. 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: -1015.370974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.370974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.046575 (E_RNA) where: Base-Base interactions energy: -711.865 where: short stacking energy: -309.243 Base-Backbone interact. energy: -1.506 local terms energy: -308.675382 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -52.485 flat angles C4'-P-C4' energy: -76.592 flat angles P-C4'-P energy: -47.009 tors. eta vs tors. theta energy: -83.479 Dist. restrs. and SS energy: 6.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -959.966179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.966179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.922569 (E_RNA) where: Base-Base interactions energy: -688.189 where: short stacking energy: -274.763 Base-Backbone interact. energy: 3.399 local terms energy: -276.132396 where: bonds (distance) C4'-P energy: -63.027 bonds (distance) P-C4' energy: -58.355 flat angles C4'-P-C4' energy: -62.837 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -60.281 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1452.092273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.092273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.307972 (E_RNA) where: Base-Base interactions energy: -1017.918 where: short stacking energy: -448.510 Base-Backbone interact. energy: -0.872 local terms energy: -433.518111 where: bonds (distance) C4'-P energy: -77.775 bonds (distance) P-C4' energy: -75.634 flat angles C4'-P-C4' energy: -88.873 flat angles P-C4'-P energy: -59.640 tors. eta vs tors. theta energy: -131.596 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1436.676411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.676411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.937805 (E_RNA) where: Base-Base interactions energy: -1008.883 where: short stacking energy: -450.261 Base-Backbone interact. energy: -0.811 local terms energy: -429.243347 where: bonds (distance) C4'-P energy: -75.886 bonds (distance) P-C4' energy: -72.034 flat angles C4'-P-C4' energy: -92.021 flat angles P-C4'-P energy: -59.639 tors. eta vs tors. theta energy: -129.663 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1376.143571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.143571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.926063 (E_RNA) where: Base-Base interactions energy: -970.273 where: short stacking energy: -418.462 Base-Backbone interact. energy: -1.300 local terms energy: -405.352999 where: bonds (distance) C4'-P energy: -76.406 bonds (distance) P-C4' energy: -63.121 flat angles C4'-P-C4' energy: -84.915 flat angles P-C4'-P energy: -61.591 tors. eta vs tors. theta energy: -119.320 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1344.604255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.604255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.158416 (E_RNA) where: Base-Base interactions energy: -929.518 where: short stacking energy: -387.067 Base-Backbone interact. energy: -0.473 local terms energy: -415.166708 where: bonds (distance) C4'-P energy: -90.804 bonds (distance) P-C4' energy: -71.031 flat angles C4'-P-C4' energy: -87.974 flat angles P-C4'-P energy: -48.705 tors. eta vs tors. theta energy: -116.652 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1284.845513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.845513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.190262 (E_RNA) where: Base-Base interactions energy: -924.240 where: short stacking energy: -398.350 Base-Backbone interact. energy: -0.728 local terms energy: -360.221998 where: bonds (distance) C4'-P energy: -65.057 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -78.009 flat angles P-C4'-P energy: -55.995 tors. eta vs tors. theta energy: -110.284 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1231.833070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.833070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.814011 (E_RNA) where: Base-Base interactions energy: -873.217 where: short stacking energy: -374.433 Base-Backbone interact. energy: 0.297 local terms energy: -359.893917 where: bonds (distance) C4'-P energy: -71.688 bonds (distance) P-C4' energy: -56.728 flat angles C4'-P-C4' energy: -83.020 flat angles P-C4'-P energy: -45.684 tors. eta vs tors. theta energy: -102.773 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1185.520183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.520183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.977250 (E_RNA) where: Base-Base interactions energy: -859.077 where: short stacking energy: -359.437 Base-Backbone interact. energy: -1.489 local terms energy: -326.411622 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -71.054 flat angles C4'-P-C4' energy: -71.809 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -92.719 Dist. restrs. and SS energy: 1.457 (S_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: 202 Temperature: 1.250000 Total energy: -1141.225657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.225657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.043213 (E_RNA) where: Base-Base interactions energy: -827.831 where: short stacking energy: -350.422 Base-Backbone interact. energy: 0.653 local terms energy: -314.865350 where: bonds (distance) C4'-P energy: -62.706 bonds (distance) P-C4' energy: -60.570 flat angles C4'-P-C4' energy: -71.583 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -92.265 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. 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: -1036.846242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.846242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.037891 (E_RNA) where: Base-Base interactions energy: -734.431 where: short stacking energy: -306.372 Base-Backbone interact. energy: -1.484 local terms energy: -306.123582 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -55.707 flat angles C4'-P-C4' energy: -68.137 flat angles P-C4'-P energy: -56.156 tors. eta vs tors. theta energy: -81.680 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -970.236075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.236075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.127920 (E_RNA) where: Base-Base interactions energy: -671.131 where: short stacking energy: -302.879 Base-Backbone interact. energy: -2.567 local terms energy: -298.430393 where: bonds (distance) C4'-P energy: -68.203 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -47.867 tors. eta vs tors. theta energy: -77.875 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1457.515625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.515625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.957777 (E_RNA) where: Base-Base interactions energy: -1016.562 where: short stacking energy: -461.569 Base-Backbone interact. energy: -1.943 local terms energy: -439.452309 where: bonds (distance) C4'-P energy: -74.575 bonds (distance) P-C4' energy: -72.409 flat angles C4'-P-C4' energy: -96.881 flat angles P-C4'-P energy: -58.416 tors. eta vs tors. theta energy: -137.170 Dist. restrs. and SS energy: 0.442 (S_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: 203 Temperature: 0.950000 Total energy: -1399.277641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.277641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.911865 (E_RNA) where: Base-Base interactions energy: -973.621 where: short stacking energy: -414.690 Base-Backbone interact. energy: -0.122 local terms energy: -426.168862 where: bonds (distance) C4'-P energy: -73.480 bonds (distance) P-C4' energy: -84.824 flat angles C4'-P-C4' energy: -91.654 flat angles P-C4'-P energy: -57.903 tors. eta vs tors. theta energy: -118.309 Dist. restrs. and SS energy: 0.634 (S_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: 203 Temperature: 1.000000 Total energy: -1393.861389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.861389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.217387 (E_RNA) where: Base-Base interactions energy: -982.345 where: short stacking energy: -423.459 Base-Backbone interact. energy: -0.998 local terms energy: -413.874589 where: bonds (distance) C4'-P energy: -71.728 bonds (distance) P-C4' energy: -69.032 flat angles C4'-P-C4' energy: -87.629 flat angles P-C4'-P energy: -58.600 tors. eta vs tors. theta energy: -126.886 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1358.155146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.155146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.453265 (E_RNA) where: Base-Base interactions energy: -964.749 where: short stacking energy: -401.711 Base-Backbone interact. energy: 0.196 local terms energy: -393.900286 where: bonds (distance) C4'-P energy: -73.806 bonds (distance) P-C4' energy: -58.903 flat angles C4'-P-C4' energy: -86.903 flat angles P-C4'-P energy: -51.030 tors. eta vs tors. theta energy: -123.259 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1282.457463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.457463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.903823 (E_RNA) where: Base-Base interactions energy: -896.324 where: short stacking energy: -395.711 Base-Backbone interact. energy: -0.976 local terms energy: -385.603766 where: bonds (distance) C4'-P energy: -70.748 bonds (distance) P-C4' energy: -64.625 flat angles C4'-P-C4' energy: -85.576 flat angles P-C4'-P energy: -50.560 tors. eta vs tors. theta energy: -114.095 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1239.187167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.187167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.786245 (E_RNA) where: Base-Base interactions energy: -876.750 where: short stacking energy: -376.926 Base-Backbone interact. energy: -2.562 local terms energy: -360.474507 where: bonds (distance) C4'-P energy: -61.678 bonds (distance) P-C4' energy: -62.050 flat angles C4'-P-C4' energy: -84.106 flat angles P-C4'-P energy: -49.717 tors. eta vs tors. theta energy: -102.923 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1128.741688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.741688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.069358 (E_RNA) where: Base-Base interactions energy: -786.415 where: short stacking energy: -335.618 Base-Backbone interact. energy: -0.937 local terms energy: -342.717572 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -75.334 flat angles C4'-P-C4' energy: -77.990 flat angles P-C4'-P energy: -48.380 tors. eta vs tors. theta energy: -94.709 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1130.081522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.081522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.767483 (E_RNA) where: Base-Base interactions energy: -810.654 where: short stacking energy: -350.286 Base-Backbone interact. energy: -0.785 local terms energy: -323.328699 where: bonds (distance) C4'-P energy: -58.409 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -65.992 flat angles P-C4'-P energy: -46.567 tors. eta vs tors. theta energy: -98.021 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. 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: -1024.178013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.178013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.665368 (E_RNA) where: Base-Base interactions energy: -728.697 where: short stacking energy: -297.757 Base-Backbone interact. energy: -0.550 local terms energy: -303.418220 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -61.213 flat angles C4'-P-C4' energy: -70.711 flat angles P-C4'-P energy: -53.888 tors. eta vs tors. theta energy: -76.852 Dist. restrs. and SS energy: 8.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -964.571550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.571550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.334151 (E_RNA) where: Base-Base interactions energy: -679.811 where: short stacking energy: -280.267 Base-Backbone interact. energy: 0.731 local terms energy: -286.253499 where: bonds (distance) C4'-P energy: -60.331 bonds (distance) P-C4' energy: -64.958 flat angles C4'-P-C4' energy: -67.802 flat angles P-C4'-P energy: -42.237 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.763 (S_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: 204 Temperature: 0.900000 Total energy: -1430.655185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.655185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.941687 (E_RNA) where: Base-Base interactions energy: -1018.396 where: short stacking energy: -424.629 Base-Backbone interact. energy: -1.326 local terms energy: -411.219928 where: bonds (distance) C4'-P energy: -79.931 bonds (distance) P-C4' energy: -63.571 flat angles C4'-P-C4' energy: -91.272 flat angles P-C4'-P energy: -57.493 tors. eta vs tors. theta energy: -118.953 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1407.470343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.470343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.687343 (E_RNA) where: Base-Base interactions energy: -989.461 where: short stacking energy: -437.739 Base-Backbone interact. energy: -1.926 local terms energy: -416.300075 where: bonds (distance) C4'-P energy: -64.404 bonds (distance) P-C4' energy: -70.108 flat angles C4'-P-C4' energy: -88.179 flat angles P-C4'-P energy: -67.220 tors. eta vs tors. theta energy: -126.389 Dist. restrs. and SS energy: 0.217 (S_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: 204 Temperature: 1.000000 Total energy: -1377.798056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.798056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.085545 (E_RNA) where: Base-Base interactions energy: -980.849 where: short stacking energy: -430.324 Base-Backbone interact. energy: -2.396 local terms energy: -398.840306 where: bonds (distance) C4'-P energy: -66.479 bonds (distance) P-C4' energy: -64.398 flat angles C4'-P-C4' energy: -76.901 flat angles P-C4'-P energy: -59.550 tors. eta vs tors. theta energy: -131.512 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1354.502259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.502259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.953700 (E_RNA) where: Base-Base interactions energy: -951.832 where: short stacking energy: -416.350 Base-Backbone interact. energy: -1.840 local terms energy: -401.281573 where: bonds (distance) C4'-P energy: -73.488 bonds (distance) P-C4' energy: -68.672 flat angles C4'-P-C4' energy: -83.535 flat angles P-C4'-P energy: -56.383 tors. eta vs tors. theta energy: -119.202 Dist. restrs. and SS energy: 0.451 (S_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: 204 Temperature: 1.100000 Total energy: -1264.381775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.381775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.947312 (E_RNA) where: Base-Base interactions energy: -884.768 where: short stacking energy: -378.916 Base-Backbone interact. energy: -0.962 local terms energy: -379.217291 where: bonds (distance) C4'-P energy: -66.480 bonds (distance) P-C4' energy: -67.471 flat angles C4'-P-C4' energy: -85.822 flat angles P-C4'-P energy: -47.953 tors. eta vs tors. theta energy: -111.491 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1234.325953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.325953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.178891 (E_RNA) where: Base-Base interactions energy: -886.242 where: short stacking energy: -374.196 Base-Backbone interact. energy: -1.745 local terms energy: -347.191317 where: bonds (distance) C4'-P energy: -63.955 bonds (distance) P-C4' energy: -56.976 flat angles C4'-P-C4' energy: -74.711 flat angles P-C4'-P energy: -46.075 tors. eta vs tors. theta energy: -105.474 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1177.128370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.128370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.987194 (E_RNA) where: Base-Base interactions energy: -851.043 where: short stacking energy: -348.401 Base-Backbone interact. energy: 4.289 local terms energy: -333.233554 where: bonds (distance) C4'-P energy: -61.758 bonds (distance) P-C4' energy: -62.576 flat angles C4'-P-C4' energy: -69.200 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -97.540 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1140.729369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.729369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.953585 (E_RNA) where: Base-Base interactions energy: -803.096 where: short stacking energy: -354.680 Base-Backbone interact. energy: -1.016 local terms energy: -339.840821 where: bonds (distance) C4'-P energy: -58.779 bonds (distance) P-C4' energy: -65.996 flat angles C4'-P-C4' energy: -75.746 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -101.293 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1042.688375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.688375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.396931 (E_RNA) where: Base-Base interactions energy: -754.288 where: short stacking energy: -307.108 Base-Backbone interact. energy: -0.610 local terms energy: -289.499555 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -66.142 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -92.401 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -960.591710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.591710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.157393 (E_RNA) where: Base-Base interactions energy: -669.265 where: short stacking energy: -265.918 Base-Backbone interact. energy: -1.669 local terms energy: -291.223128 where: bonds (distance) C4'-P energy: -54.378 bonds (distance) P-C4' energy: -56.226 flat angles C4'-P-C4' energy: -73.733 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -70.152 Dist. restrs. and SS energy: 1.566 (S_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: 205 Temperature: 0.900000 Total energy: -1429.437735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.437735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.002656 (E_RNA) where: Base-Base interactions energy: -1016.369 where: short stacking energy: -430.695 Base-Backbone interact. energy: -0.745 local terms energy: -412.888013 where: bonds (distance) C4'-P energy: -73.907 bonds (distance) P-C4' energy: -73.555 flat angles C4'-P-C4' energy: -87.445 flat angles P-C4'-P energy: -53.962 tors. eta vs tors. theta energy: -124.019 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1445.436988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.436988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.762253 (E_RNA) where: Base-Base interactions energy: -1007.003 where: short stacking energy: -458.818 Base-Backbone interact. energy: -0.426 local terms energy: -438.333476 where: bonds (distance) C4'-P energy: -74.358 bonds (distance) P-C4' energy: -72.026 flat angles C4'-P-C4' energy: -89.958 flat angles P-C4'-P energy: -70.265 tors. eta vs tors. theta energy: -131.726 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1370.789543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.789543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.058576 (E_RNA) where: Base-Base interactions energy: -972.807 where: short stacking energy: -435.953 Base-Backbone interact. energy: -0.420 local terms energy: -401.830769 where: bonds (distance) C4'-P energy: -66.888 bonds (distance) P-C4' energy: -72.559 flat angles C4'-P-C4' energy: -78.578 flat angles P-C4'-P energy: -55.387 tors. eta vs tors. theta energy: -128.418 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. 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: -1374.939082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.939082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.738547 (E_RNA) where: Base-Base interactions energy: -953.164 where: short stacking energy: -409.540 Base-Backbone interact. energy: -1.969 local terms energy: -420.606487 where: bonds (distance) C4'-P energy: -62.735 bonds (distance) P-C4' energy: -75.961 flat angles C4'-P-C4' energy: -93.002 flat angles P-C4'-P energy: -58.168 tors. eta vs tors. theta energy: -130.741 Dist. restrs. and SS energy: 0.799 (S_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: 205 Temperature: 1.100000 Total energy: -1273.854605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.854605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.940051 (E_RNA) where: Base-Base interactions energy: -901.174 where: short stacking energy: -408.709 Base-Backbone interact. energy: -0.855 local terms energy: -372.911506 where: bonds (distance) C4'-P energy: -72.577 bonds (distance) P-C4' energy: -59.440 flat angles C4'-P-C4' energy: -77.020 flat angles P-C4'-P energy: -50.742 tors. eta vs tors. theta energy: -113.133 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1217.970865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.970865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.696799 (E_RNA) where: Base-Base interactions energy: -867.051 where: short stacking energy: -356.820 Base-Backbone interact. energy: -0.642 local terms energy: -351.004276 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -57.593 flat angles C4'-P-C4' energy: -83.199 flat angles P-C4'-P energy: -55.295 tors. eta vs tors. theta energy: -105.660 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1193.766954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.766954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.168156 (E_RNA) where: Base-Base interactions energy: -853.800 where: short stacking energy: -349.190 Base-Backbone interact. energy: 1.141 local terms energy: -341.509388 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -61.706 flat angles C4'-P-C4' energy: -80.781 flat angles P-C4'-P energy: -45.879 tors. eta vs tors. theta energy: -99.304 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1176.650166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.650166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.339876 (E_RNA) where: Base-Base interactions energy: -851.919 where: short stacking energy: -338.247 Base-Backbone interact. energy: -1.593 local terms energy: -327.827614 where: bonds (distance) C4'-P energy: -55.968 bonds (distance) P-C4' energy: -55.877 flat angles C4'-P-C4' energy: -80.820 flat angles P-C4'-P energy: -44.713 tors. eta vs tors. theta energy: -90.450 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1077.771488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.771488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.341892 (E_RNA) where: Base-Base interactions energy: -764.800 where: short stacking energy: -304.878 Base-Backbone interact. energy: -1.336 local terms energy: -318.206106 where: bonds (distance) C4'-P energy: -66.163 bonds (distance) P-C4' energy: -54.719 flat angles C4'-P-C4' energy: -71.394 flat angles P-C4'-P energy: -45.622 tors. eta vs tors. theta energy: -80.308 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -964.045627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.045627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.909252 (E_RNA) where: Base-Base interactions energy: -675.718 where: short stacking energy: -281.319 Base-Backbone interact. energy: -3.510 local terms energy: -287.680571 where: bonds (distance) C4'-P energy: -58.572 bonds (distance) P-C4' energy: -60.820 flat angles C4'-P-C4' energy: -61.637 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -70.281 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1440.131946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.131946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.502040 (E_RNA) where: Base-Base interactions energy: -997.473 where: short stacking energy: -431.957 Base-Backbone interact. energy: -0.397 local terms energy: -442.631827 where: bonds (distance) C4'-P energy: -75.309 bonds (distance) P-C4' energy: -82.243 flat angles C4'-P-C4' energy: -88.080 flat angles P-C4'-P energy: -61.295 tors. eta vs tors. theta energy: -135.704 Dist. restrs. and SS energy: 0.370 (S_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: 206 Temperature: 0.950000 Total energy: -1416.980314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.980314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.457060 (E_RNA) where: Base-Base interactions energy: -1009.813 where: short stacking energy: -434.227 Base-Backbone interact. energy: -1.395 local terms energy: -406.248697 where: bonds (distance) C4'-P energy: -72.430 bonds (distance) P-C4' energy: -82.242 flat angles C4'-P-C4' energy: -76.219 flat angles P-C4'-P energy: -58.875 tors. eta vs tors. theta energy: -116.483 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1382.323314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.323314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.581918 (E_RNA) where: Base-Base interactions energy: -967.272 where: short stacking energy: -428.172 Base-Backbone interact. energy: -0.477 local terms energy: -419.832596 where: bonds (distance) C4'-P energy: -75.463 bonds (distance) P-C4' energy: -72.223 flat angles C4'-P-C4' energy: -89.255 flat angles P-C4'-P energy: -56.311 tors. eta vs tors. theta energy: -126.580 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. 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: -1373.969216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.969216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.809399 (E_RNA) where: Base-Base interactions energy: -978.712 where: short stacking energy: -419.812 Base-Backbone interact. energy: -1.406 local terms energy: -394.692183 where: bonds (distance) C4'-P energy: -61.036 bonds (distance) P-C4' energy: -73.641 flat angles C4'-P-C4' energy: -75.393 flat angles P-C4'-P energy: -54.264 tors. eta vs tors. theta energy: -130.357 Dist. restrs. and SS energy: 0.840 (S_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: 206 Temperature: 1.100000 Total energy: -1288.767039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.767039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.336482 (E_RNA) where: Base-Base interactions energy: -905.375 where: short stacking energy: -374.209 Base-Backbone interact. energy: -0.942 local terms energy: -383.019366 where: bonds (distance) C4'-P energy: -70.566 bonds (distance) P-C4' energy: -76.166 flat angles C4'-P-C4' energy: -81.891 flat angles P-C4'-P energy: -53.600 tors. eta vs tors. theta energy: -100.797 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1245.477018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.477018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.636422 (E_RNA) where: Base-Base interactions energy: -873.007 where: short stacking energy: -377.863 Base-Backbone interact. energy: 1.293 local terms energy: -374.922731 where: bonds (distance) C4'-P energy: -60.978 bonds (distance) P-C4' energy: -73.868 flat angles C4'-P-C4' energy: -89.811 flat angles P-C4'-P energy: -43.735 tors. eta vs tors. theta energy: -106.531 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1181.297512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.297512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.686171 (E_RNA) where: Base-Base interactions energy: -831.370 where: short stacking energy: -323.669 Base-Backbone interact. energy: -2.423 local terms energy: -347.892425 where: bonds (distance) C4'-P energy: -60.943 bonds (distance) P-C4' energy: -73.087 flat angles C4'-P-C4' energy: -78.857 flat angles P-C4'-P energy: -50.319 tors. eta vs tors. theta energy: -84.687 Dist. restrs. and SS energy: 0.389 (S_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: 206 Temperature: 1.250000 Total energy: -1144.256564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.256564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.355202 (E_RNA) where: Base-Base interactions energy: -820.265 where: short stacking energy: -341.988 Base-Backbone interact. energy: 0.037 local terms energy: -325.127529 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -61.365 flat angles C4'-P-C4' energy: -75.060 flat angles P-C4'-P energy: -43.565 tors. eta vs tors. theta energy: -93.931 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. 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: -1074.807468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.807468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.418808 (E_RNA) where: Base-Base interactions energy: -758.299 where: short stacking energy: -319.657 Base-Backbone interact. energy: -2.194 local terms energy: -322.925654 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -63.504 flat angles C4'-P-C4' energy: -60.935 flat angles P-C4'-P energy: -57.196 tors. eta vs tors. theta energy: -89.841 Dist. restrs. and SS energy: 8.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -954.418200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.418200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.029431 (E_RNA) where: Base-Base interactions energy: -683.365 where: short stacking energy: -277.987 Base-Backbone interact. energy: -1.619 local terms energy: -273.045657 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -62.937 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -67.044 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1418.130377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.130377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.470113 (E_RNA) where: Base-Base interactions energy: -976.491 where: short stacking energy: -419.233 Base-Backbone interact. energy: -1.031 local terms energy: -440.948656 where: bonds (distance) C4'-P energy: -72.685 bonds (distance) P-C4' energy: -82.403 flat angles C4'-P-C4' energy: -94.450 flat angles P-C4'-P energy: -67.425 tors. eta vs tors. theta energy: -123.986 Dist. restrs. and SS energy: 0.340 (S_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: 207 Temperature: 0.950000 Total energy: -1405.272345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.272345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.909982 (E_RNA) where: Base-Base interactions energy: -998.123 where: short stacking energy: -413.683 Base-Backbone interact. energy: 0.363 local terms energy: -408.149874 where: bonds (distance) C4'-P energy: -70.553 bonds (distance) P-C4' energy: -79.003 flat angles C4'-P-C4' energy: -84.637 flat angles P-C4'-P energy: -55.073 tors. eta vs tors. theta energy: -118.884 Dist. restrs. and SS energy: 0.638 (S_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: 207 Temperature: 1.000000 Total energy: -1391.569755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.569755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.672062 (E_RNA) where: Base-Base interactions energy: -992.096 where: short stacking energy: -432.274 Base-Backbone interact. energy: -0.269 local terms energy: -403.307416 where: bonds (distance) C4'-P energy: -66.552 bonds (distance) P-C4' energy: -77.738 flat angles C4'-P-C4' energy: -74.516 flat angles P-C4'-P energy: -54.331 tors. eta vs tors. theta energy: -130.171 Dist. restrs. and SS energy: 4.102 (S_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: 207 Temperature: 1.050000 Total energy: -1318.453577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.453577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.167144 (E_RNA) where: Base-Base interactions energy: -935.696 where: short stacking energy: -395.392 Base-Backbone interact. energy: -1.576 local terms energy: -381.894954 where: bonds (distance) C4'-P energy: -57.467 bonds (distance) P-C4' energy: -75.967 flat angles C4'-P-C4' energy: -82.467 flat angles P-C4'-P energy: -55.968 tors. eta vs tors. theta energy: -110.026 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1341.096056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.096056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.778382 (E_RNA) where: Base-Base interactions energy: -952.105 where: short stacking energy: -407.735 Base-Backbone interact. energy: -1.928 local terms energy: -387.745333 where: bonds (distance) C4'-P energy: -63.879 bonds (distance) P-C4' energy: -73.633 flat angles C4'-P-C4' energy: -76.172 flat angles P-C4'-P energy: -55.062 tors. eta vs tors. theta energy: -118.999 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1235.077939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.077939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.911797 (E_RNA) where: Base-Base interactions energy: -868.663 where: short stacking energy: -380.242 Base-Backbone interact. energy: -0.611 local terms energy: -366.637218 where: bonds (distance) C4'-P energy: -76.475 bonds (distance) P-C4' energy: -63.995 flat angles C4'-P-C4' energy: -66.777 flat angles P-C4'-P energy: -52.284 tors. eta vs tors. theta energy: -107.106 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1188.793849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.793849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.308285 (E_RNA) where: Base-Base interactions energy: -854.459 where: short stacking energy: -357.370 Base-Backbone interact. energy: -1.024 local terms energy: -335.825316 where: bonds (distance) C4'-P energy: -53.207 bonds (distance) P-C4' energy: -58.061 flat angles C4'-P-C4' energy: -77.310 flat angles P-C4'-P energy: -47.660 tors. eta vs tors. theta energy: -99.588 Dist. restrs. and SS energy: 2.514 (S_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: 207 Temperature: 1.250000 Total energy: -1134.850646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.850646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.874941 (E_RNA) where: Base-Base interactions energy: -788.376 where: short stacking energy: -339.549 Base-Backbone interact. energy: -3.167 local terms energy: -344.332598 where: bonds (distance) C4'-P energy: -68.084 bonds (distance) P-C4' energy: -65.609 flat angles C4'-P-C4' energy: -72.433 flat angles P-C4'-P energy: -61.647 tors. eta vs tors. theta energy: -76.560 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. 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: -1131.968561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.968561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.552826 (E_RNA) where: Base-Base interactions energy: -801.852 where: short stacking energy: -327.288 Base-Backbone interact. energy: 1.417 local terms energy: -335.118543 where: bonds (distance) C4'-P energy: -70.478 bonds (distance) P-C4' energy: -59.582 flat angles C4'-P-C4' energy: -68.916 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -102.658 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -936.791610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.791610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.040427 (E_RNA) where: Base-Base interactions energy: -668.219 where: short stacking energy: -253.876 Base-Backbone interact. energy: -3.251 local terms energy: -266.570076 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -58.592 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -62.478 Dist. restrs. and SS energy: 1.249 (S_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: 208 Temperature: 0.900000 Total energy: -1454.521452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.521452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.733559 (E_RNA) where: Base-Base interactions energy: -1037.229 where: short stacking energy: -421.353 Base-Backbone interact. energy: -2.080 local terms energy: -415.424231 where: bonds (distance) C4'-P energy: -74.451 bonds (distance) P-C4' energy: -79.071 flat angles C4'-P-C4' energy: -90.902 flat angles P-C4'-P energy: -52.788 tors. eta vs tors. theta energy: -118.212 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1422.167886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.167886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.454680 (E_RNA) where: Base-Base interactions energy: -989.020 where: short stacking energy: -433.158 Base-Backbone interact. energy: -0.785 local terms energy: -432.649875 where: bonds (distance) C4'-P energy: -77.608 bonds (distance) P-C4' energy: -78.594 flat angles C4'-P-C4' energy: -93.102 flat angles P-C4'-P energy: -56.119 tors. eta vs tors. theta energy: -127.228 Dist. restrs. and SS energy: 0.287 (S_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: 208 Temperature: 1.000000 Total energy: -1385.877452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.877452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.678521 (E_RNA) where: Base-Base interactions energy: -964.624 where: short stacking energy: -400.418 Base-Backbone interact. energy: 3.257 local terms energy: -430.311876 where: bonds (distance) C4'-P energy: -74.763 bonds (distance) P-C4' energy: -78.034 flat angles C4'-P-C4' energy: -90.500 flat angles P-C4'-P energy: -61.536 tors. eta vs tors. theta energy: -125.478 Dist. restrs. and SS energy: 5.801 (S_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: 208 Temperature: 1.050000 Total energy: -1299.682305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.682305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.253524 (E_RNA) where: Base-Base interactions energy: -907.033 where: short stacking energy: -380.140 Base-Backbone interact. energy: -1.010 local terms energy: -392.210291 where: bonds (distance) C4'-P energy: -61.808 bonds (distance) P-C4' energy: -74.297 flat angles C4'-P-C4' energy: -83.175 flat angles P-C4'-P energy: -55.800 tors. eta vs tors. theta energy: -117.129 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1306.065932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.065932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.744750 (E_RNA) where: Base-Base interactions energy: -907.052 where: short stacking energy: -401.734 Base-Backbone interact. energy: -2.079 local terms energy: -397.613235 where: bonds (distance) C4'-P energy: -74.342 bonds (distance) P-C4' energy: -62.756 flat angles C4'-P-C4' energy: -87.576 flat angles P-C4'-P energy: -53.160 tors. eta vs tors. theta energy: -119.780 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1195.888373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.888373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.141066 (E_RNA) where: Base-Base interactions energy: -835.214 where: short stacking energy: -352.202 Base-Backbone interact. energy: -1.867 local terms energy: -360.060931 where: bonds (distance) C4'-P energy: -61.336 bonds (distance) P-C4' energy: -77.389 flat angles C4'-P-C4' energy: -70.090 flat angles P-C4'-P energy: -46.695 tors. eta vs tors. theta energy: -104.551 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1177.756709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.756709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.177405 (E_RNA) where: Base-Base interactions energy: -846.776 where: short stacking energy: -332.478 Base-Backbone interact. energy: -1.449 local terms energy: -329.952073 where: bonds (distance) C4'-P energy: -55.352 bonds (distance) P-C4' energy: -68.390 flat angles C4'-P-C4' energy: -71.790 flat angles P-C4'-P energy: -44.860 tors. eta vs tors. theta energy: -89.560 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1164.343871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.343871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.457189 (E_RNA) where: Base-Base interactions energy: -839.454 where: short stacking energy: -329.604 Base-Backbone interact. energy: 0.665 local terms energy: -328.668397 where: bonds (distance) C4'-P energy: -67.990 bonds (distance) P-C4' energy: -70.784 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -43.497 tors. eta vs tors. theta energy: -85.314 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1102.433002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.433002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.581052 (E_RNA) where: Base-Base interactions energy: -791.076 where: short stacking energy: -314.163 Base-Backbone interact. energy: 2.997 local terms energy: -318.501822 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -65.685 flat angles C4'-P-C4' energy: -69.528 flat angles P-C4'-P energy: -42.604 tors. eta vs tors. theta energy: -88.949 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -937.855578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.855578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.906578 (E_RNA) where: Base-Base interactions energy: -665.097 where: short stacking energy: -268.907 Base-Backbone interact. energy: 12.096 local terms energy: -285.905049 where: bonds (distance) C4'-P energy: -60.032 bonds (distance) P-C4' energy: -58.154 flat angles C4'-P-C4' energy: -64.835 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -59.531 Dist. restrs. and SS energy: 1.051 (S_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: 209 Temperature: 0.900000 Total energy: -1433.141146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.141146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.338526 (E_RNA) where: Base-Base interactions energy: -1027.406 where: short stacking energy: -447.461 Base-Backbone interact. energy: 0.531 local terms energy: -406.463366 where: bonds (distance) C4'-P energy: -72.286 bonds (distance) P-C4' energy: -76.739 flat angles C4'-P-C4' energy: -76.224 flat angles P-C4'-P energy: -59.909 tors. eta vs tors. theta energy: -121.306 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1411.485414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.485414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.859462 (E_RNA) where: Base-Base interactions energy: -989.411 where: short stacking energy: -412.394 Base-Backbone interact. energy: -3.337 local terms energy: -419.111015 where: bonds (distance) C4'-P energy: -75.253 bonds (distance) P-C4' energy: -78.855 flat angles C4'-P-C4' energy: -88.596 flat angles P-C4'-P energy: -60.810 tors. eta vs tors. theta energy: -115.598 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1352.124047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.124047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.867839 (E_RNA) where: Base-Base interactions energy: -971.171 where: short stacking energy: -428.785 Base-Backbone interact. energy: -0.147 local terms energy: -385.549129 where: bonds (distance) C4'-P energy: -66.690 bonds (distance) P-C4' energy: -68.603 flat angles C4'-P-C4' energy: -83.739 flat angles P-C4'-P energy: -48.181 tors. eta vs tors. theta energy: -118.336 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1308.330139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.330139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.656704 (E_RNA) where: Base-Base interactions energy: -919.677 where: short stacking energy: -385.655 Base-Backbone interact. energy: -1.536 local terms energy: -387.443908 where: bonds (distance) C4'-P energy: -61.412 bonds (distance) P-C4' energy: -68.216 flat angles C4'-P-C4' energy: -78.386 flat angles P-C4'-P energy: -67.264 tors. eta vs tors. theta energy: -112.165 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1310.181895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.181895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.683801 (E_RNA) where: Base-Base interactions energy: -936.288 where: short stacking energy: -394.088 Base-Backbone interact. energy: 1.935 local terms energy: -376.330504 where: bonds (distance) C4'-P energy: -63.269 bonds (distance) P-C4' energy: -68.829 flat angles C4'-P-C4' energy: -79.003 flat angles P-C4'-P energy: -54.290 tors. eta vs tors. theta energy: -110.940 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1236.062334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.062334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.922017 (E_RNA) where: Base-Base interactions energy: -872.713 where: short stacking energy: -351.623 Base-Backbone interact. energy: -2.276 local terms energy: -361.933148 where: bonds (distance) C4'-P energy: -66.874 bonds (distance) P-C4' energy: -69.198 flat angles C4'-P-C4' energy: -79.500 flat angles P-C4'-P energy: -50.101 tors. eta vs tors. theta energy: -96.259 Dist. restrs. and SS energy: 0.860 (S_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: 209 Temperature: 1.200000 Total energy: -1148.628182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.628182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.589386 (E_RNA) where: Base-Base interactions energy: -798.767 where: short stacking energy: -334.459 Base-Backbone interact. energy: -0.577 local terms energy: -355.245080 where: bonds (distance) C4'-P energy: -65.140 bonds (distance) P-C4' energy: -58.702 flat angles C4'-P-C4' energy: -82.843 flat angles P-C4'-P energy: -50.787 tors. eta vs tors. theta energy: -97.772 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1162.798015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.798015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.348816 (E_RNA) where: Base-Base interactions energy: -831.275 where: short stacking energy: -337.981 Base-Backbone interact. energy: -3.669 local terms energy: -330.404070 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -71.318 flat angles C4'-P-C4' energy: -70.165 flat angles P-C4'-P energy: -41.812 tors. eta vs tors. theta energy: -93.226 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1076.924448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.924448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.185155 (E_RNA) where: Base-Base interactions energy: -759.159 where: short stacking energy: -309.824 Base-Backbone interact. energy: -0.250 local terms energy: -322.776028 where: bonds (distance) C4'-P energy: -66.156 bonds (distance) P-C4' energy: -56.618 flat angles C4'-P-C4' energy: -72.449 flat angles P-C4'-P energy: -40.467 tors. eta vs tors. theta energy: -87.086 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -904.647325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.647325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.732290 (E_RNA) where: Base-Base interactions energy: -613.261 where: short stacking energy: -245.541 Base-Backbone interact. energy: -1.102 local terms energy: -291.369671 where: bonds (distance) C4'-P energy: -69.346 bonds (distance) P-C4' energy: -62.796 flat angles C4'-P-C4' energy: -59.645 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -60.405 Dist. restrs. and SS energy: 1.085 (S_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: 210 Temperature: 0.900000 Total energy: -1441.109167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.109167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.438775 (E_RNA) where: Base-Base interactions energy: -1024.033 where: short stacking energy: -434.958 Base-Backbone interact. energy: 0.895 local terms energy: -418.301639 where: bonds (distance) C4'-P energy: -70.906 bonds (distance) P-C4' energy: -80.185 flat angles C4'-P-C4' energy: -85.766 flat angles P-C4'-P energy: -60.044 tors. eta vs tors. theta energy: -121.400 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1426.809034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.809034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.114727 (E_RNA) where: Base-Base interactions energy: -1009.762 where: short stacking energy: -414.806 Base-Backbone interact. energy: -1.583 local terms energy: -415.770138 where: bonds (distance) C4'-P energy: -73.591 bonds (distance) P-C4' energy: -77.859 flat angles C4'-P-C4' energy: -84.317 flat angles P-C4'-P energy: -65.899 tors. eta vs tors. theta energy: -114.104 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1338.519406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.519406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.298526 (E_RNA) where: Base-Base interactions energy: -943.117 where: short stacking energy: -395.699 Base-Backbone interact. energy: -0.951 local terms energy: -395.230486 where: bonds (distance) C4'-P energy: -75.161 bonds (distance) P-C4' energy: -74.681 flat angles C4'-P-C4' energy: -79.749 flat angles P-C4'-P energy: -57.852 tors. eta vs tors. theta energy: -107.788 Dist. restrs. and SS energy: 0.779 (S_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: 210 Temperature: 1.050000 Total energy: -1339.948107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.948107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.663388 (E_RNA) where: Base-Base interactions energy: -956.110 where: short stacking energy: -411.369 Base-Backbone interact. energy: -1.111 local terms energy: -387.442366 where: bonds (distance) C4'-P energy: -61.292 bonds (distance) P-C4' energy: -74.422 flat angles C4'-P-C4' energy: -82.025 flat angles P-C4'-P energy: -49.956 tors. eta vs tors. theta energy: -119.748 Dist. restrs. and SS energy: 4.715 (S_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: -1274.076645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.076645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.516128 (E_RNA) where: Base-Base interactions energy: -907.530 where: short stacking energy: -378.796 Base-Backbone interact. energy: 3.258 local terms energy: -370.243794 where: bonds (distance) C4'-P energy: -60.107 bonds (distance) P-C4' energy: -66.825 flat angles C4'-P-C4' energy: -74.140 flat angles P-C4'-P energy: -55.823 tors. eta vs tors. theta energy: -113.348 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1245.553242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.553242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.999133 (E_RNA) where: Base-Base interactions energy: -880.768 where: short stacking energy: -371.790 Base-Backbone interact. energy: -0.064 local terms energy: -365.167266 where: bonds (distance) C4'-P energy: -72.006 bonds (distance) P-C4' energy: -61.477 flat angles C4'-P-C4' energy: -71.176 flat angles P-C4'-P energy: -53.968 tors. eta vs tors. theta energy: -106.540 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1225.415215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.415215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.755884 (E_RNA) where: Base-Base interactions energy: -854.008 where: short stacking energy: -354.983 Base-Backbone interact. energy: 4.496 local terms energy: -378.243962 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -82.349 flat angles C4'-P-C4' energy: -71.072 flat angles P-C4'-P energy: -60.737 tors. eta vs tors. theta energy: -109.910 Dist. restrs. and SS energy: 2.341 (S_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: 210 Temperature: 1.250000 Total energy: -1070.927742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.927742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.997138 (E_RNA) where: Base-Base interactions energy: -751.573 where: short stacking energy: -312.384 Base-Backbone interact. energy: -0.330 local terms energy: -322.093968 where: bonds (distance) C4'-P energy: -64.611 bonds (distance) P-C4' energy: -66.203 flat angles C4'-P-C4' energy: -66.591 flat angles P-C4'-P energy: -45.833 tors. eta vs tors. theta energy: -78.856 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1066.327614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.327614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.230752 (E_RNA) where: Base-Base interactions energy: -742.076 where: short stacking energy: -305.182 Base-Backbone interact. energy: 1.091 local terms energy: -332.245914 where: bonds (distance) C4'-P energy: -65.634 bonds (distance) P-C4' energy: -66.420 flat angles C4'-P-C4' energy: -66.177 flat angles P-C4'-P energy: -51.468 tors. eta vs tors. theta energy: -82.547 Dist. restrs. and SS energy: 6.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -920.562852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.562852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.330440 (E_RNA) where: Base-Base interactions energy: -632.918 where: short stacking energy: -241.958 Base-Backbone interact. energy: -0.467 local terms energy: -288.946217 where: bonds (distance) C4'-P energy: -70.398 bonds (distance) P-C4' energy: -66.751 flat angles C4'-P-C4' energy: -65.471 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -55.941 Dist. restrs. and SS energy: 1.768 (S_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: 211 Temperature: 0.900000 Total energy: -1426.043344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.043344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.283905 (E_RNA) where: Base-Base interactions energy: -1011.754 where: short stacking energy: -425.302 Base-Backbone interact. energy: 0.089 local terms energy: -414.619156 where: bonds (distance) C4'-P energy: -77.133 bonds (distance) P-C4' energy: -60.446 flat angles C4'-P-C4' energy: -94.696 flat angles P-C4'-P energy: -58.959 tors. eta vs tors. theta energy: -123.385 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1402.275180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.275180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.757801 (E_RNA) where: Base-Base interactions energy: -982.145 where: short stacking energy: -414.952 Base-Backbone interact. energy: -0.442 local terms energy: -420.170422 where: bonds (distance) C4'-P energy: -79.545 bonds (distance) P-C4' energy: -77.683 flat angles C4'-P-C4' energy: -88.351 flat angles P-C4'-P energy: -53.823 tors. eta vs tors. theta energy: -120.768 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1356.200296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.200296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.915871 (E_RNA) where: Base-Base interactions energy: -950.810 where: short stacking energy: -405.869 Base-Backbone interact. energy: -1.760 local terms energy: -404.346099 where: bonds (distance) C4'-P energy: -72.068 bonds (distance) P-C4' energy: -73.058 flat angles C4'-P-C4' energy: -85.367 flat angles P-C4'-P energy: -64.234 tors. eta vs tors. theta energy: -109.620 Dist. restrs. and SS energy: 0.716 (S_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: 211 Temperature: 1.050000 Total energy: -1367.546808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.546808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.793969 (E_RNA) where: Base-Base interactions energy: -965.379 where: short stacking energy: -423.817 Base-Backbone interact. energy: 1.487 local terms energy: -407.901927 where: bonds (distance) C4'-P energy: -66.156 bonds (distance) P-C4' energy: -62.880 flat angles C4'-P-C4' energy: -93.166 flat angles P-C4'-P energy: -60.426 tors. eta vs tors. theta energy: -125.273 Dist. restrs. and SS energy: 4.247 (S_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: 211 Temperature: 1.100000 Total energy: -1252.069908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.069908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.500037 (E_RNA) where: Base-Base interactions energy: -889.414 where: short stacking energy: -366.704 Base-Backbone interact. energy: -1.034 local terms energy: -362.052118 where: bonds (distance) C4'-P energy: -70.606 bonds (distance) P-C4' energy: -74.601 flat angles C4'-P-C4' energy: -68.965 flat angles P-C4'-P energy: -50.068 tors. eta vs tors. theta energy: -97.812 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1265.816532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.816532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.494777 (E_RNA) where: Base-Base interactions energy: -900.019 where: short stacking energy: -372.174 Base-Backbone interact. energy: -1.387 local terms energy: -365.088471 where: bonds (distance) C4'-P energy: -58.728 bonds (distance) P-C4' energy: -74.058 flat angles C4'-P-C4' energy: -76.692 flat angles P-C4'-P energy: -39.649 tors. eta vs tors. theta energy: -115.962 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1184.890484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.890484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.305358 (E_RNA) where: Base-Base interactions energy: -855.910 where: short stacking energy: -346.060 Base-Backbone interact. energy: 0.036 local terms energy: -332.430967 where: bonds (distance) C4'-P energy: -67.427 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -74.809 flat angles P-C4'-P energy: -43.555 tors. eta vs tors. theta energy: -92.584 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1119.940944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.940944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.139190 (E_RNA) where: Base-Base interactions energy: -791.701 where: short stacking energy: -318.217 Base-Backbone interact. energy: -1.360 local terms energy: -332.078317 where: bonds (distance) C4'-P energy: -56.677 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -80.770 flat angles P-C4'-P energy: -46.866 tors. eta vs tors. theta energy: -94.490 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. 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: -1087.557971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.557971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.463275 (E_RNA) where: Base-Base interactions energy: -785.453 where: short stacking energy: -337.313 Base-Backbone interact. energy: 0.564 local terms energy: -312.574003 where: bonds (distance) C4'-P energy: -52.981 bonds (distance) P-C4' energy: -62.619 flat angles C4'-P-C4' energy: -63.324 flat angles P-C4'-P energy: -45.597 tors. eta vs tors. theta energy: -88.053 Dist. restrs. and SS energy: 9.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -897.649675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.649675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.387597 (E_RNA) where: Base-Base interactions energy: -633.183 where: short stacking energy: -237.409 Base-Backbone interact. energy: -1.796 local terms energy: -264.408462 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -63.215 flat angles C4'-P-C4' energy: -58.564 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1419.077774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.077774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.721493 (E_RNA) where: Base-Base interactions energy: -1008.315 where: short stacking energy: -432.539 Base-Backbone interact. energy: -0.923 local terms energy: -410.483865 where: bonds (distance) C4'-P energy: -63.523 bonds (distance) P-C4' energy: -72.598 flat angles C4'-P-C4' energy: -88.863 flat angles P-C4'-P energy: -60.087 tors. eta vs tors. theta energy: -125.412 Dist. restrs. and SS energy: 0.644 (S_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: 212 Temperature: 0.950000 Total energy: -1420.422664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.422664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.900322 (E_RNA) where: Base-Base interactions energy: -999.020 where: short stacking energy: -413.634 Base-Backbone interact. energy: 0.091 local terms energy: -421.971290 where: bonds (distance) C4'-P energy: -70.899 bonds (distance) P-C4' energy: -87.323 flat angles C4'-P-C4' energy: -79.690 flat angles P-C4'-P energy: -63.349 tors. eta vs tors. theta energy: -120.710 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1350.147146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.147146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.849471 (E_RNA) where: Base-Base interactions energy: -935.246 where: short stacking energy: -421.409 Base-Backbone interact. energy: -0.839 local terms energy: -414.763990 where: bonds (distance) C4'-P energy: -67.711 bonds (distance) P-C4' energy: -75.321 flat angles C4'-P-C4' energy: -90.489 flat angles P-C4'-P energy: -60.201 tors. eta vs tors. theta energy: -121.042 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1356.393160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.393160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.939919 (E_RNA) where: Base-Base interactions energy: -948.529 where: short stacking energy: -394.302 Base-Backbone interact. energy: 1.532 local terms energy: -412.943515 where: bonds (distance) C4'-P energy: -66.378 bonds (distance) P-C4' energy: -72.589 flat angles C4'-P-C4' energy: -91.574 flat angles P-C4'-P energy: -60.539 tors. eta vs tors. theta energy: -121.863 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. 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: -1288.020676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.020676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.928793 (E_RNA) where: Base-Base interactions energy: -914.727 where: short stacking energy: -380.939 Base-Backbone interact. energy: 1.032 local terms energy: -375.233917 where: bonds (distance) C4'-P energy: -66.335 bonds (distance) P-C4' energy: -71.927 flat angles C4'-P-C4' energy: -76.795 flat angles P-C4'-P energy: -48.538 tors. eta vs tors. theta energy: -111.639 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1217.155158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.155158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.312004 (E_RNA) where: Base-Base interactions energy: -861.190 where: short stacking energy: -347.099 Base-Backbone interact. energy: -1.865 local terms energy: -355.257809 where: bonds (distance) C4'-P energy: -67.619 bonds (distance) P-C4' energy: -64.746 flat angles C4'-P-C4' energy: -86.463 flat angles P-C4'-P energy: -45.190 tors. eta vs tors. theta energy: -91.239 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1183.267828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.267828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.401504 (E_RNA) where: Base-Base interactions energy: -845.543 where: short stacking energy: -346.198 Base-Backbone interact. energy: -2.902 local terms energy: -338.956891 where: bonds (distance) C4'-P energy: -63.092 bonds (distance) P-C4' energy: -61.981 flat angles C4'-P-C4' energy: -85.268 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -87.775 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1076.249708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.249708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.906114 (E_RNA) where: Base-Base interactions energy: -752.728 where: short stacking energy: -316.179 Base-Backbone interact. energy: -0.999 local terms energy: -326.179879 where: bonds (distance) C4'-P energy: -61.210 bonds (distance) P-C4' energy: -70.726 flat angles C4'-P-C4' energy: -77.410 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -81.457 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. 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: -1074.894004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.894004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.964874 (E_RNA) where: Base-Base interactions energy: -743.364 where: short stacking energy: -314.619 Base-Backbone interact. energy: -0.347 local terms energy: -340.253100 where: bonds (distance) C4'-P energy: -67.033 bonds (distance) P-C4' energy: -66.524 flat angles C4'-P-C4' energy: -80.062 flat angles P-C4'-P energy: -47.267 tors. eta vs tors. theta energy: -79.366 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -928.616842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.616842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.372979 (E_RNA) where: Base-Base interactions energy: -655.684 where: short stacking energy: -266.253 Base-Backbone interact. energy: 3.231 local terms energy: -279.919889 where: bonds (distance) C4'-P energy: -62.258 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -64.632 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -54.660 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1432.332612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.332612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.077596 (E_RNA) where: Base-Base interactions energy: -1016.529 where: short stacking energy: -433.187 Base-Backbone interact. energy: -1.725 local terms energy: -414.823017 where: bonds (distance) C4'-P energy: -62.405 bonds (distance) P-C4' energy: -75.890 flat angles C4'-P-C4' energy: -91.101 flat angles P-C4'-P energy: -59.469 tors. eta vs tors. theta energy: -125.958 Dist. restrs. and SS energy: 0.745 (S_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: 213 Temperature: 0.950000 Total energy: -1403.421744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.421744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.157306 (E_RNA) where: Base-Base interactions energy: -1008.591 where: short stacking energy: -426.684 Base-Backbone interact. energy: -1.926 local terms energy: -393.639701 where: bonds (distance) C4'-P energy: -73.826 bonds (distance) P-C4' energy: -67.890 flat angles C4'-P-C4' energy: -80.053 flat angles P-C4'-P energy: -49.051 tors. eta vs tors. theta energy: -122.820 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1335.735631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.735631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.012746 (E_RNA) where: Base-Base interactions energy: -921.632 where: short stacking energy: -400.857 Base-Backbone interact. energy: -1.800 local terms energy: -412.580933 where: bonds (distance) C4'-P energy: -76.784 bonds (distance) P-C4' energy: -71.328 flat angles C4'-P-C4' energy: -87.478 flat angles P-C4'-P energy: -62.314 tors. eta vs tors. theta energy: -114.678 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1341.665983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.665983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.611707 (E_RNA) where: Base-Base interactions energy: -953.522 where: short stacking energy: -405.542 Base-Backbone interact. energy: 1.279 local terms energy: -395.369383 where: bonds (distance) C4'-P energy: -62.542 bonds (distance) P-C4' energy: -64.492 flat angles C4'-P-C4' energy: -87.683 flat angles P-C4'-P energy: -54.760 tors. eta vs tors. theta energy: -125.894 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. 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: -1302.256238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.256238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.903757 (E_RNA) where: Base-Base interactions energy: -921.938 where: short stacking energy: -396.928 Base-Backbone interact. energy: -0.231 local terms energy: -380.735441 where: bonds (distance) C4'-P energy: -58.250 bonds (distance) P-C4' energy: -71.750 flat angles C4'-P-C4' energy: -81.256 flat angles P-C4'-P energy: -55.397 tors. eta vs tors. theta energy: -114.083 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1241.064919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.064919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.065275 (E_RNA) where: Base-Base interactions energy: -873.464 where: short stacking energy: -364.596 Base-Backbone interact. energy: 0.304 local terms energy: -371.905338 where: bonds (distance) C4'-P energy: -70.003 bonds (distance) P-C4' energy: -65.853 flat angles C4'-P-C4' energy: -86.951 flat angles P-C4'-P energy: -45.369 tors. eta vs tors. theta energy: -103.729 Dist. restrs. and SS energy: 4.000 (S_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: 213 Temperature: 1.200000 Total energy: -1196.816990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.816990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.829293 (E_RNA) where: Base-Base interactions energy: -866.119 where: short stacking energy: -363.832 Base-Backbone interact. energy: 0.703 local terms energy: -332.413505 where: bonds (distance) C4'-P energy: -64.509 bonds (distance) P-C4' energy: -59.224 flat angles C4'-P-C4' energy: -72.262 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -96.949 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1021.481388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.481388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.112911 (E_RNA) where: Base-Base interactions energy: -712.945 where: short stacking energy: -313.237 Base-Backbone interact. energy: -1.831 local terms energy: -311.336433 where: bonds (distance) C4'-P energy: -58.880 bonds (distance) P-C4' energy: -62.474 flat angles C4'-P-C4' energy: -74.392 flat angles P-C4'-P energy: -42.435 tors. eta vs tors. theta energy: -73.155 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. 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: -1075.104650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.104650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.862344 (E_RNA) where: Base-Base interactions energy: -755.866 where: short stacking energy: -327.130 Base-Backbone interact. energy: -0.872 local terms energy: -324.123588 where: bonds (distance) C4'-P energy: -63.165 bonds (distance) P-C4' energy: -63.864 flat angles C4'-P-C4' energy: -61.997 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -94.579 Dist. restrs. and SS energy: 5.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -912.702436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.702436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.021882 (E_RNA) where: Base-Base interactions energy: -628.095 where: short stacking energy: -265.389 Base-Backbone interact. energy: 4.027 local terms energy: -292.953808 where: bonds (distance) C4'-P energy: -70.568 bonds (distance) P-C4' energy: -59.154 flat angles C4'-P-C4' energy: -68.866 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -61.113 Dist. restrs. and SS energy: 4.319 (S_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: 214 Temperature: 0.900000 Total energy: -1433.978510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.978510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.132199 (E_RNA) where: Base-Base interactions energy: -1005.485 where: short stacking energy: -422.563 Base-Backbone interact. energy: -0.080 local terms energy: -428.567193 where: bonds (distance) C4'-P energy: -84.788 bonds (distance) P-C4' energy: -76.228 flat angles C4'-P-C4' energy: -89.830 flat angles P-C4'-P energy: -56.031 tors. eta vs tors. theta energy: -121.691 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1408.683071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.683071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.150765 (E_RNA) where: Base-Base interactions energy: -1000.482 where: short stacking energy: -433.209 Base-Backbone interact. energy: 0.508 local terms energy: -409.176866 where: bonds (distance) C4'-P energy: -68.925 bonds (distance) P-C4' energy: -63.214 flat angles C4'-P-C4' energy: -85.595 flat angles P-C4'-P energy: -61.628 tors. eta vs tors. theta energy: -129.814 Dist. restrs. and SS energy: 0.468 (S_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: 214 Temperature: 1.000000 Total energy: -1370.518467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.518467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.121804 (E_RNA) where: Base-Base interactions energy: -951.291 where: short stacking energy: -411.518 Base-Backbone interact. energy: -0.587 local terms energy: -422.243028 where: bonds (distance) C4'-P energy: -77.899 bonds (distance) P-C4' energy: -78.641 flat angles C4'-P-C4' energy: -82.454 flat angles P-C4'-P energy: -60.509 tors. eta vs tors. theta energy: -122.740 Dist. restrs. and SS energy: 3.603 (S_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: 214 Temperature: 1.050000 Total energy: -1305.571783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.571783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.799081 (E_RNA) where: Base-Base interactions energy: -907.701 where: short stacking energy: -383.710 Base-Backbone interact. energy: 1.517 local terms energy: -399.615040 where: bonds (distance) C4'-P energy: -80.366 bonds (distance) P-C4' energy: -65.098 flat angles C4'-P-C4' energy: -77.173 flat angles P-C4'-P energy: -62.106 tors. eta vs tors. theta energy: -114.872 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. 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: -1326.954014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.954014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.660222 (E_RNA) where: Base-Base interactions energy: -938.540 where: short stacking energy: -401.433 Base-Backbone interact. energy: -1.424 local terms energy: -387.696563 where: bonds (distance) C4'-P energy: -70.293 bonds (distance) P-C4' energy: -64.398 flat angles C4'-P-C4' energy: -72.775 flat angles P-C4'-P energy: -56.482 tors. eta vs tors. theta energy: -123.748 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1251.525883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.525883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.350599 (E_RNA) where: Base-Base interactions energy: -871.290 where: short stacking energy: -383.907 Base-Backbone interact. energy: -2.616 local terms energy: -379.444796 where: bonds (distance) C4'-P energy: -64.753 bonds (distance) P-C4' energy: -70.512 flat angles C4'-P-C4' energy: -81.148 flat angles P-C4'-P energy: -49.650 tors. eta vs tors. theta energy: -113.382 Dist. restrs. and SS energy: 1.825 (S_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: 214 Temperature: 1.200000 Total energy: -1203.767157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.767157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.915316 (E_RNA) where: Base-Base interactions energy: -837.337 where: short stacking energy: -349.620 Base-Backbone interact. energy: -0.496 local terms energy: -368.082752 where: bonds (distance) C4'-P energy: -64.310 bonds (distance) P-C4' energy: -67.045 flat angles C4'-P-C4' energy: -72.531 flat angles P-C4'-P energy: -62.409 tors. eta vs tors. theta energy: -101.788 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1033.367539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.367539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.041101 (E_RNA) where: Base-Base interactions energy: -725.175 where: short stacking energy: -274.079 Base-Backbone interact. energy: -0.045 local terms energy: -311.820941 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -64.594 flat angles C4'-P-C4' energy: -77.922 flat angles P-C4'-P energy: -47.271 tors. eta vs tors. theta energy: -69.224 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1107.882014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.882014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.324227 (E_RNA) where: Base-Base interactions energy: -773.369 where: short stacking energy: -338.316 Base-Backbone interact. energy: 1.254 local terms energy: -338.209626 where: bonds (distance) C4'-P energy: -60.253 bonds (distance) P-C4' energy: -62.856 flat angles C4'-P-C4' energy: -80.030 flat angles P-C4'-P energy: -46.974 tors. eta vs tors. theta energy: -88.097 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -949.593932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.593932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.572834 (E_RNA) where: Base-Base interactions energy: -682.380 where: short stacking energy: -275.040 Base-Backbone interact. energy: -1.738 local terms energy: -268.454023 where: bonds (distance) C4'-P energy: -55.184 bonds (distance) P-C4' energy: -52.026 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -63.702 Dist. restrs. and SS energy: 2.979 (S_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: 215 Temperature: 0.900000 Total energy: -1431.136177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.136177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.604462 (E_RNA) where: Base-Base interactions energy: -1000.085 where: short stacking energy: -418.730 Base-Backbone interact. energy: -1.505 local terms energy: -430.014716 where: bonds (distance) C4'-P energy: -81.303 bonds (distance) P-C4' energy: -79.932 flat angles C4'-P-C4' energy: -89.494 flat angles P-C4'-P energy: -58.796 tors. eta vs tors. theta energy: -120.490 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1435.862506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.862506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.306949 (E_RNA) where: Base-Base interactions energy: -1011.176 where: short stacking energy: -454.853 Base-Backbone interact. energy: 0.112 local terms energy: -425.242183 where: bonds (distance) C4'-P energy: -76.523 bonds (distance) P-C4' energy: -80.657 flat angles C4'-P-C4' energy: -86.927 flat angles P-C4'-P energy: -49.388 tors. eta vs tors. theta energy: -131.747 Dist. restrs. and SS energy: 0.444 (S_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: 215 Temperature: 1.000000 Total energy: -1345.060771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.060771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.380867 (E_RNA) where: Base-Base interactions energy: -942.808 where: short stacking energy: -389.012 Base-Backbone interact. energy: 1.135 local terms energy: -407.707767 where: bonds (distance) C4'-P energy: -69.507 bonds (distance) P-C4' energy: -76.808 flat angles C4'-P-C4' energy: -91.026 flat angles P-C4'-P energy: -57.048 tors. eta vs tors. theta energy: -113.319 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. 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: -1365.635075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.635075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.066397 (E_RNA) where: Base-Base interactions energy: -953.372 where: short stacking energy: -415.707 Base-Backbone interact. energy: -2.021 local terms energy: -410.673070 where: bonds (distance) C4'-P energy: -57.823 bonds (distance) P-C4' energy: -81.073 flat angles C4'-P-C4' energy: -87.531 flat angles P-C4'-P energy: -59.768 tors. eta vs tors. theta energy: -124.479 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1285.801483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.801483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.221210 (E_RNA) where: Base-Base interactions energy: -898.192 where: short stacking energy: -374.137 Base-Backbone interact. energy: -1.455 local terms energy: -386.573811 where: bonds (distance) C4'-P energy: -70.949 bonds (distance) P-C4' energy: -67.927 flat angles C4'-P-C4' energy: -86.951 flat angles P-C4'-P energy: -52.970 tors. eta vs tors. theta energy: -107.777 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1263.040559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.040559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.228665 (E_RNA) where: Base-Base interactions energy: -900.620 where: short stacking energy: -376.746 Base-Backbone interact. energy: 0.050 local terms energy: -363.659184 where: bonds (distance) C4'-P energy: -65.721 bonds (distance) P-C4' energy: -70.198 flat angles C4'-P-C4' energy: -67.286 flat angles P-C4'-P energy: -54.226 tors. eta vs tors. theta energy: -106.227 Dist. restrs. and SS energy: 1.188 (S_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: 215 Temperature: 1.200000 Total energy: -1198.872183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.872183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.175844 (E_RNA) where: Base-Base interactions energy: -853.949 where: short stacking energy: -358.990 Base-Backbone interact. energy: -2.650 local terms energy: -343.576423 where: bonds (distance) C4'-P energy: -58.932 bonds (distance) P-C4' energy: -57.433 flat angles C4'-P-C4' energy: -77.368 flat angles P-C4'-P energy: -50.396 tors. eta vs tors. theta energy: -99.448 Dist. restrs. and SS energy: 1.304 (S_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: 215 Temperature: 1.250000 Total energy: -1087.217404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.217404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.670469 (E_RNA) where: Base-Base interactions energy: -764.577 where: short stacking energy: -308.559 Base-Backbone interact. energy: -0.338 local terms energy: -330.755878 where: bonds (distance) C4'-P energy: -64.684 bonds (distance) P-C4' energy: -67.347 flat angles C4'-P-C4' energy: -66.415 flat angles P-C4'-P energy: -43.259 tors. eta vs tors. theta energy: -89.052 Dist. restrs. and SS energy: 8.453 (S_DIST_RNA) chem. 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: -1025.718279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.718279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.333526 (E_RNA) where: Base-Base interactions energy: -721.903 where: short stacking energy: -314.669 Base-Backbone interact. energy: -1.069 local terms energy: -311.361607 where: bonds (distance) C4'-P energy: -60.735 bonds (distance) P-C4' energy: -60.720 flat angles C4'-P-C4' energy: -61.765 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -87.496 Dist. restrs. and SS energy: 8.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -932.721778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.721778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.319520 (E_RNA) where: Base-Base interactions energy: -658.471 where: short stacking energy: -262.760 Base-Backbone interact. energy: -3.790 local terms energy: -274.058504 where: bonds (distance) C4'-P energy: -56.499 bonds (distance) P-C4' energy: -59.137 flat angles C4'-P-C4' energy: -68.682 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -55.289 Dist. restrs. and SS energy: 3.598 (S_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: 216 Temperature: 0.900000 Total energy: -1439.484198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.484198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.039327 (E_RNA) where: Base-Base interactions energy: -1026.049 where: short stacking energy: -426.792 Base-Backbone interact. energy: -1.403 local terms energy: -412.587089 where: bonds (distance) C4'-P energy: -69.880 bonds (distance) P-C4' energy: -76.281 flat angles C4'-P-C4' energy: -89.099 flat angles P-C4'-P energy: -62.873 tors. eta vs tors. theta energy: -114.455 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1432.508948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.508948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.884500 (E_RNA) where: Base-Base interactions energy: -1015.701 where: short stacking energy: -443.233 Base-Backbone interact. energy: -1.927 local terms energy: -415.255946 where: bonds (distance) C4'-P energy: -61.062 bonds (distance) P-C4' energy: -81.653 flat angles C4'-P-C4' energy: -88.435 flat angles P-C4'-P energy: -53.661 tors. eta vs tors. theta energy: -130.446 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1398.270964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.270964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.648451 (E_RNA) where: Base-Base interactions energy: -988.266 where: short stacking energy: -423.819 Base-Backbone interact. energy: -1.104 local terms energy: -409.278165 where: bonds (distance) C4'-P energy: -70.581 bonds (distance) P-C4' energy: -72.438 flat angles C4'-P-C4' energy: -82.736 flat angles P-C4'-P energy: -56.220 tors. eta vs tors. theta energy: -127.303 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1330.295634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.295634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.025859 (E_RNA) where: Base-Base interactions energy: -951.190 where: short stacking energy: -409.196 Base-Backbone interact. energy: -0.109 local terms energy: -381.727026 where: bonds (distance) C4'-P energy: -70.843 bonds (distance) P-C4' energy: -67.474 flat angles C4'-P-C4' energy: -75.978 flat angles P-C4'-P energy: -54.150 tors. eta vs tors. theta energy: -113.283 Dist. restrs. and SS energy: 2.730 (S_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: 216 Temperature: 1.100000 Total energy: -1286.395362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.395362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.732125 (E_RNA) where: Base-Base interactions energy: -903.701 where: short stacking energy: -389.819 Base-Backbone interact. energy: -1.070 local terms energy: -381.960922 where: bonds (distance) C4'-P energy: -59.089 bonds (distance) P-C4' energy: -72.980 flat angles C4'-P-C4' energy: -82.039 flat angles P-C4'-P energy: -51.354 tors. eta vs tors. theta energy: -116.498 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1258.353049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.353049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.289319 (E_RNA) where: Base-Base interactions energy: -904.003 where: short stacking energy: -381.885 Base-Backbone interact. energy: -1.852 local terms energy: -353.434045 where: bonds (distance) C4'-P energy: -64.662 bonds (distance) P-C4' energy: -61.835 flat angles C4'-P-C4' energy: -81.076 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -106.750 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1241.962502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.962502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.531518 (E_RNA) where: Base-Base interactions energy: -860.155 where: short stacking energy: -376.007 Base-Backbone interact. energy: -2.255 local terms energy: -380.121530 where: bonds (distance) C4'-P energy: -70.244 bonds (distance) P-C4' energy: -62.144 flat angles C4'-P-C4' energy: -80.207 flat angles P-C4'-P energy: -61.467 tors. eta vs tors. theta energy: -106.060 Dist. restrs. and SS energy: 0.569 (S_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: 216 Temperature: 1.250000 Total energy: -1121.672440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.672440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.261523 (E_RNA) where: Base-Base interactions energy: -766.247 where: short stacking energy: -314.353 Base-Backbone interact. energy: -0.372 local terms energy: -357.643032 where: bonds (distance) C4'-P energy: -78.096 bonds (distance) P-C4' energy: -76.281 flat angles C4'-P-C4' energy: -72.672 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -90.100 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1007.055733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.055733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.273815 (E_RNA) where: Base-Base interactions energy: -700.969 where: short stacking energy: -292.310 Base-Backbone interact. energy: 2.588 local terms energy: -313.893106 where: bonds (distance) C4'-P energy: -57.294 bonds (distance) P-C4' energy: -62.923 flat angles C4'-P-C4' energy: -72.525 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -77.290 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1038.774692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.774692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.833404 (E_RNA) where: Base-Base interactions energy: -732.531 where: short stacking energy: -301.901 Base-Backbone interact. energy: 2.200 local terms energy: -308.502033 where: bonds (distance) C4'-P energy: -60.374 bonds (distance) P-C4' energy: -66.946 flat angles C4'-P-C4' energy: -73.012 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -67.729 Dist. restrs. and SS energy: 0.059 (S_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: 217 Temperature: 0.900000 Total energy: -1424.201791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.201791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.034960 (E_RNA) where: Base-Base interactions energy: -1015.093 where: short stacking energy: -432.607 Base-Backbone interact. energy: -1.705 local terms energy: -408.237698 where: bonds (distance) C4'-P energy: -76.850 bonds (distance) P-C4' energy: -75.863 flat angles C4'-P-C4' energy: -83.492 flat angles P-C4'-P energy: -52.383 tors. eta vs tors. theta energy: -119.650 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1415.300424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.300424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.553930 (E_RNA) where: Base-Base interactions energy: -996.536 where: short stacking energy: -437.082 Base-Backbone interact. energy: -0.296 local terms energy: -418.722507 where: bonds (distance) C4'-P energy: -64.536 bonds (distance) P-C4' energy: -72.876 flat angles C4'-P-C4' energy: -94.402 flat angles P-C4'-P energy: -59.542 tors. eta vs tors. theta energy: -127.367 Dist. restrs. and SS energy: 0.254 (S_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: 217 Temperature: 1.000000 Total energy: -1383.179522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.179522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.922385 (E_RNA) where: Base-Base interactions energy: -960.902 where: short stacking energy: -417.383 Base-Backbone interact. energy: -2.461 local terms energy: -420.559471 where: bonds (distance) C4'-P energy: -69.704 bonds (distance) P-C4' energy: -79.002 flat angles C4'-P-C4' energy: -89.739 flat angles P-C4'-P energy: -60.024 tors. eta vs tors. theta energy: -122.089 Dist. restrs. and SS energy: 0.743 (S_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: 217 Temperature: 1.050000 Total energy: -1326.618529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.618529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.116407 (E_RNA) where: Base-Base interactions energy: -937.298 where: short stacking energy: -397.335 Base-Backbone interact. energy: -0.139 local terms energy: -393.678853 where: bonds (distance) C4'-P energy: -67.450 bonds (distance) P-C4' energy: -67.648 flat angles C4'-P-C4' energy: -87.335 flat angles P-C4'-P energy: -57.253 tors. eta vs tors. theta energy: -113.993 Dist. restrs. and SS energy: 4.498 (S_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: 217 Temperature: 1.100000 Total energy: -1271.147491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.147491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.831639 (E_RNA) where: Base-Base interactions energy: -901.159 where: short stacking energy: -371.627 Base-Backbone interact. energy: -1.222 local terms energy: -369.450917 where: bonds (distance) C4'-P energy: -64.484 bonds (distance) P-C4' energy: -59.503 flat angles C4'-P-C4' energy: -75.367 flat angles P-C4'-P energy: -57.613 tors. eta vs tors. theta energy: -112.484 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1207.643967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.643967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.402670 (E_RNA) where: Base-Base interactions energy: -860.556 where: short stacking energy: -348.282 Base-Backbone interact. energy: 6.310 local terms energy: -354.156205 where: bonds (distance) C4'-P energy: -52.510 bonds (distance) P-C4' energy: -65.959 flat angles C4'-P-C4' energy: -81.412 flat angles P-C4'-P energy: -56.436 tors. eta vs tors. theta energy: -97.839 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1199.809220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.809220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.231108 (E_RNA) where: Base-Base interactions energy: -850.146 where: short stacking energy: -344.386 Base-Backbone interact. energy: 1.096 local terms energy: -353.181685 where: bonds (distance) C4'-P energy: -62.071 bonds (distance) P-C4' energy: -71.952 flat angles C4'-P-C4' energy: -69.070 flat angles P-C4'-P energy: -46.307 tors. eta vs tors. theta energy: -103.783 Dist. restrs. and SS energy: 2.422 (S_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: 217 Temperature: 1.250000 Total energy: -1142.300938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.300938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.621773 (E_RNA) where: Base-Base interactions energy: -811.811 where: short stacking energy: -347.698 Base-Backbone interact. energy: -0.370 local terms energy: -337.441266 where: bonds (distance) C4'-P energy: -58.236 bonds (distance) P-C4' energy: -58.861 flat angles C4'-P-C4' energy: -75.402 flat angles P-C4'-P energy: -48.916 tors. eta vs tors. theta energy: -96.026 Dist. restrs. and SS energy: 7.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -978.562190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.562190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.595916 (E_RNA) where: Base-Base interactions energy: -670.998 where: short stacking energy: -277.768 Base-Backbone interact. energy: -1.837 local terms energy: -310.760347 where: bonds (distance) C4'-P energy: -65.298 bonds (distance) P-C4' energy: -66.464 flat angles C4'-P-C4' energy: -67.337 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -70.781 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1009.470943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.470943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.123659 (E_RNA) where: Base-Base interactions energy: -724.391 where: short stacking energy: -296.502 Base-Backbone interact. energy: 1.156 local terms energy: -287.889084 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -74.035 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -77.127 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1447.574563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.574563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.534377 (E_RNA) where: Base-Base interactions energy: -1006.665 where: short stacking energy: -423.378 Base-Backbone interact. energy: -0.843 local terms energy: -441.026103 where: bonds (distance) C4'-P energy: -69.689 bonds (distance) P-C4' energy: -86.576 flat angles C4'-P-C4' energy: -92.681 flat angles P-C4'-P energy: -63.246 tors. eta vs tors. theta energy: -128.834 Dist. restrs. and SS energy: 0.960 (S_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: 218 Temperature: 0.950000 Total energy: -1410.975447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.975447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.803364 (E_RNA) where: Base-Base interactions energy: -999.676 where: short stacking energy: -398.819 Base-Backbone interact. energy: 0.576 local terms energy: -412.703208 where: bonds (distance) C4'-P energy: -60.947 bonds (distance) P-C4' energy: -82.427 flat angles C4'-P-C4' energy: -89.962 flat angles P-C4'-P energy: -63.319 tors. eta vs tors. theta energy: -116.048 Dist. restrs. and SS energy: 0.828 (S_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: 218 Temperature: 1.000000 Total energy: -1372.872005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.872005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.290150 (E_RNA) where: Base-Base interactions energy: -963.666 where: short stacking energy: -418.780 Base-Backbone interact. energy: -1.825 local terms energy: -412.799399 where: bonds (distance) C4'-P energy: -70.728 bonds (distance) P-C4' energy: -77.558 flat angles C4'-P-C4' energy: -82.308 flat angles P-C4'-P energy: -61.266 tors. eta vs tors. theta energy: -120.939 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1346.057676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.057676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.707066 (E_RNA) where: Base-Base interactions energy: -947.500 where: short stacking energy: -404.307 Base-Backbone interact. energy: 1.572 local terms energy: -400.779994 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -73.770 flat angles C4'-P-C4' energy: -78.985 flat angles P-C4'-P energy: -52.774 tors. eta vs tors. theta energy: -124.326 Dist. restrs. and SS energy: 0.649 (S_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: 218 Temperature: 1.100000 Total energy: -1294.126179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.126179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.570925 (E_RNA) where: Base-Base interactions energy: -911.186 where: short stacking energy: -392.053 Base-Backbone interact. energy: 0.191 local terms energy: -383.575796 where: bonds (distance) C4'-P energy: -59.774 bonds (distance) P-C4' energy: -74.132 flat angles C4'-P-C4' energy: -79.881 flat angles P-C4'-P energy: -56.561 tors. eta vs tors. theta energy: -113.228 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1211.657357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.657357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.395270 (E_RNA) where: Base-Base interactions energy: -869.865 where: short stacking energy: -356.834 Base-Backbone interact. energy: -1.826 local terms energy: -340.704716 where: bonds (distance) C4'-P energy: -58.718 bonds (distance) P-C4' energy: -64.690 flat angles C4'-P-C4' energy: -74.041 flat angles P-C4'-P energy: -42.157 tors. eta vs tors. theta energy: -101.099 Dist. restrs. and SS energy: 0.738 (S_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: 218 Temperature: 1.200000 Total energy: -1191.039599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.039599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.191525 (E_RNA) where: Base-Base interactions energy: -842.903 where: short stacking energy: -358.999 Base-Backbone interact. energy: -0.728 local terms energy: -350.559951 where: bonds (distance) C4'-P energy: -61.975 bonds (distance) P-C4' energy: -55.402 flat angles C4'-P-C4' energy: -75.907 flat angles P-C4'-P energy: -48.391 tors. eta vs tors. theta energy: -108.885 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1180.770622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.770622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.251543 (E_RNA) where: Base-Base interactions energy: -819.378 where: short stacking energy: -350.489 Base-Backbone interact. energy: -1.477 local terms energy: -361.396589 where: bonds (distance) C4'-P energy: -63.910 bonds (distance) P-C4' energy: -69.398 flat angles C4'-P-C4' energy: -76.290 flat angles P-C4'-P energy: -50.116 tors. eta vs tors. theta energy: -101.682 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1079.732923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.732923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.084509 (E_RNA) where: Base-Base interactions energy: -767.627 where: short stacking energy: -336.781 Base-Backbone interact. energy: -1.162 local terms energy: -314.295116 where: bonds (distance) C4'-P energy: -57.441 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -71.190 flat angles P-C4'-P energy: -45.440 tors. eta vs tors. theta energy: -92.279 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -956.361594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.361594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.370580 (E_RNA) where: Base-Base interactions energy: -665.487 where: short stacking energy: -305.877 Base-Backbone interact. energy: 0.643 local terms energy: -296.526734 where: bonds (distance) C4'-P energy: -64.789 bonds (distance) P-C4' energy: -53.207 flat angles C4'-P-C4' energy: -66.384 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -76.504 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1440.575822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.575822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.938691 (E_RNA) where: Base-Base interactions energy: -1017.380 where: short stacking energy: -433.491 Base-Backbone interact. energy: 4.478 local terms energy: -428.036615 where: bonds (distance) C4'-P energy: -73.983 bonds (distance) P-C4' energy: -83.631 flat angles C4'-P-C4' energy: -86.013 flat angles P-C4'-P energy: -57.586 tors. eta vs tors. theta energy: -126.824 Dist. restrs. and SS energy: 0.363 (S_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: 219 Temperature: 0.950000 Total energy: -1407.346914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.346914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.152440 (E_RNA) where: Base-Base interactions energy: -994.386 where: short stacking energy: -392.712 Base-Backbone interact. energy: 0.415 local terms energy: -414.181600 where: bonds (distance) C4'-P energy: -75.548 bonds (distance) P-C4' energy: -82.148 flat angles C4'-P-C4' energy: -89.706 flat angles P-C4'-P energy: -52.558 tors. eta vs tors. theta energy: -114.221 Dist. restrs. and SS energy: 0.806 (S_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: 219 Temperature: 1.000000 Total energy: -1367.656131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.656131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.058976 (E_RNA) where: Base-Base interactions energy: -982.328 where: short stacking energy: -411.725 Base-Backbone interact. energy: -1.341 local terms energy: -387.389179 where: bonds (distance) C4'-P energy: -59.578 bonds (distance) P-C4' energy: -72.043 flat angles C4'-P-C4' energy: -81.298 flat angles P-C4'-P energy: -54.157 tors. eta vs tors. theta energy: -120.314 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. 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: -1361.139671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.139671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.903835 (E_RNA) where: Base-Base interactions energy: -965.972 where: short stacking energy: -416.330 Base-Backbone interact. energy: -1.297 local terms energy: -394.634305 where: bonds (distance) C4'-P energy: -66.398 bonds (distance) P-C4' energy: -66.202 flat angles C4'-P-C4' energy: -89.479 flat angles P-C4'-P energy: -53.240 tors. eta vs tors. theta energy: -119.315 Dist. restrs. and SS energy: 0.764 (S_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: 219 Temperature: 1.100000 Total energy: -1289.813337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.813337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.668415 (E_RNA) where: Base-Base interactions energy: -911.955 where: short stacking energy: -400.023 Base-Backbone interact. energy: -0.876 local terms energy: -377.836734 where: bonds (distance) C4'-P energy: -62.772 bonds (distance) P-C4' energy: -68.200 flat angles C4'-P-C4' energy: -77.280 flat angles P-C4'-P energy: -57.629 tors. eta vs tors. theta energy: -111.956 Dist. restrs. and SS energy: 0.855 (S_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: 219 Temperature: 1.150000 Total energy: -1190.495114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.495114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.441659 (E_RNA) where: Base-Base interactions energy: -831.571 where: short stacking energy: -352.790 Base-Backbone interact. energy: 0.614 local terms energy: -360.484765 where: bonds (distance) C4'-P energy: -69.671 bonds (distance) P-C4' energy: -75.592 flat angles C4'-P-C4' energy: -66.439 flat angles P-C4'-P energy: -48.962 tors. eta vs tors. theta energy: -99.821 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1185.514521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.514521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.401296 (E_RNA) where: Base-Base interactions energy: -828.541 where: short stacking energy: -353.686 Base-Backbone interact. energy: 1.055 local terms energy: -358.914590 where: bonds (distance) C4'-P energy: -68.971 bonds (distance) P-C4' energy: -67.136 flat angles C4'-P-C4' energy: -72.819 flat angles P-C4'-P energy: -48.890 tors. eta vs tors. theta energy: -101.098 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1179.711482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.711482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.251102 (E_RNA) where: Base-Base interactions energy: -848.110 where: short stacking energy: -350.764 Base-Backbone interact. energy: 0.540 local terms energy: -333.680948 where: bonds (distance) C4'-P energy: -62.487 bonds (distance) P-C4' energy: -61.860 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -52.044 tors. eta vs tors. theta energy: -102.689 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1026.151618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.151618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.770372 (E_RNA) where: Base-Base interactions energy: -730.500 where: short stacking energy: -297.917 Base-Backbone interact. energy: -2.487 local terms energy: -301.782912 where: bonds (distance) C4'-P energy: -61.091 bonds (distance) P-C4' energy: -60.195 flat angles C4'-P-C4' energy: -56.617 flat angles P-C4'-P energy: -45.669 tors. eta vs tors. theta energy: -78.210 Dist. restrs. and SS energy: 8.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -926.837132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.837132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.011910 (E_RNA) where: Base-Base interactions energy: -642.631 where: short stacking energy: -279.035 Base-Backbone interact. energy: 1.890 local terms energy: -293.270914 where: bonds (distance) C4'-P energy: -64.463 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -74.984 flat angles P-C4'-P energy: -39.675 tors. eta vs tors. theta energy: -58.814 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1441.025108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.025108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.401172 (E_RNA) where: Base-Base interactions energy: -1006.989 where: short stacking energy: -436.534 Base-Backbone interact. energy: -1.473 local terms energy: -432.939293 where: bonds (distance) C4'-P energy: -70.417 bonds (distance) P-C4' energy: -82.599 flat angles C4'-P-C4' energy: -88.687 flat angles P-C4'-P energy: -66.576 tors. eta vs tors. theta energy: -124.660 Dist. restrs. and SS energy: 0.376 (S_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: 220 Temperature: 0.950000 Total energy: -1400.848616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.848616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.305900 (E_RNA) where: Base-Base interactions energy: -983.129 where: short stacking energy: -404.232 Base-Backbone interact. energy: -1.015 local terms energy: -417.162140 where: bonds (distance) C4'-P energy: -74.973 bonds (distance) P-C4' energy: -75.307 flat angles C4'-P-C4' energy: -88.587 flat angles P-C4'-P energy: -66.777 tors. eta vs tors. theta energy: -111.519 Dist. restrs. and SS energy: 0.457 (S_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: 220 Temperature: 1.000000 Total energy: -1386.656527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.656527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.291138 (E_RNA) where: Base-Base interactions energy: -986.207 where: short stacking energy: -434.111 Base-Backbone interact. energy: 1.351 local terms energy: -407.435705 where: bonds (distance) C4'-P energy: -67.075 bonds (distance) P-C4' energy: -71.425 flat angles C4'-P-C4' energy: -86.213 flat angles P-C4'-P energy: -55.603 tors. eta vs tors. theta energy: -127.119 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. 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: -1350.746769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.746769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.585032 (E_RNA) where: Base-Base interactions energy: -960.986 where: short stacking energy: -411.291 Base-Backbone interact. energy: -1.470 local terms energy: -389.129592 where: bonds (distance) C4'-P energy: -71.001 bonds (distance) P-C4' energy: -54.451 flat angles C4'-P-C4' energy: -81.652 flat angles P-C4'-P energy: -63.613 tors. eta vs tors. theta energy: -118.413 Dist. restrs. and SS energy: 0.838 (S_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: 220 Temperature: 1.100000 Total energy: -1277.841985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.841985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.435992 (E_RNA) where: Base-Base interactions energy: -910.206 where: short stacking energy: -389.003 Base-Backbone interact. energy: -1.207 local terms energy: -367.022679 where: bonds (distance) C4'-P energy: -68.679 bonds (distance) P-C4' energy: -56.513 flat angles C4'-P-C4' energy: -78.112 flat angles P-C4'-P energy: -50.885 tors. eta vs tors. theta energy: -112.834 Dist. restrs. and SS energy: 0.594 (S_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: 220 Temperature: 1.150000 Total energy: -1220.041908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.041908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.433755 (E_RNA) where: Base-Base interactions energy: -857.918 where: short stacking energy: -358.697 Base-Backbone interact. energy: 1.050 local terms energy: -364.566129 where: bonds (distance) C4'-P energy: -70.183 bonds (distance) P-C4' energy: -68.016 flat angles C4'-P-C4' energy: -78.425 flat angles P-C4'-P energy: -45.470 tors. eta vs tors. theta energy: -102.472 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1206.960955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.960955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.989202 (E_RNA) where: Base-Base interactions energy: -862.188 where: short stacking energy: -374.705 Base-Backbone interact. energy: -1.111 local terms energy: -346.691103 where: bonds (distance) C4'-P energy: -56.743 bonds (distance) P-C4' energy: -74.115 flat angles C4'-P-C4' energy: -66.914 flat angles P-C4'-P energy: -47.000 tors. eta vs tors. theta energy: -101.920 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1158.030567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.030567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.009320 (E_RNA) where: Base-Base interactions energy: -835.132 where: short stacking energy: -344.564 Base-Backbone interact. energy: -1.089 local terms energy: -323.788523 where: bonds (distance) C4'-P energy: -61.390 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -73.715 flat angles P-C4'-P energy: -43.666 tors. eta vs tors. theta energy: -99.593 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1041.993159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.993159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.190077 (E_RNA) where: Base-Base interactions energy: -744.623 where: short stacking energy: -320.380 Base-Backbone interact. energy: 2.531 local terms energy: -308.097416 where: bonds (distance) C4'-P energy: -56.106 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -69.199 flat angles P-C4'-P energy: -51.625 tors. eta vs tors. theta energy: -77.292 Dist. restrs. and SS energy: 8.197 (S_DIST_RNA) chem. 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: -925.820138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.820138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.908187 (E_RNA) where: Base-Base interactions energy: -630.356 where: short stacking energy: -256.274 Base-Backbone interact. energy: 0.383 local terms energy: -299.935262 where: bonds (distance) C4'-P energy: -53.865 bonds (distance) P-C4' energy: -64.860 flat angles C4'-P-C4' energy: -75.431 flat angles P-C4'-P energy: -46.404 tors. eta vs tors. theta energy: -59.375 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1455.618887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.618887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.317077 (E_RNA) where: Base-Base interactions energy: -1011.455 where: short stacking energy: -438.012 Base-Backbone interact. energy: -2.025 local terms energy: -442.837468 where: bonds (distance) C4'-P energy: -74.834 bonds (distance) P-C4' energy: -79.668 flat angles C4'-P-C4' energy: -92.620 flat angles P-C4'-P energy: -66.901 tors. eta vs tors. theta energy: -128.813 Dist. restrs. and SS energy: 0.698 (S_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: 221 Temperature: 0.950000 Total energy: -1409.222789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.222789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.745869 (E_RNA) where: Base-Base interactions energy: -1000.014 where: short stacking energy: -410.266 Base-Backbone interact. energy: -1.572 local terms energy: -408.159911 where: bonds (distance) C4'-P energy: -66.713 bonds (distance) P-C4' energy: -84.157 flat angles C4'-P-C4' energy: -84.479 flat angles P-C4'-P energy: -56.351 tors. eta vs tors. theta energy: -116.460 Dist. restrs. and SS energy: 0.523 (S_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: 221 Temperature: 1.000000 Total energy: -1374.255248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.255248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.022245 (E_RNA) where: Base-Base interactions energy: -977.695 where: short stacking energy: -421.612 Base-Backbone interact. energy: 0.450 local terms energy: -399.777420 where: bonds (distance) C4'-P energy: -61.923 bonds (distance) P-C4' energy: -70.823 flat angles C4'-P-C4' energy: -86.238 flat angles P-C4'-P energy: -55.501 tors. eta vs tors. theta energy: -125.293 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. 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: -1370.305436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.305436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.724425 (E_RNA) where: Base-Base interactions energy: -980.558 where: short stacking energy: -403.647 Base-Backbone interact. energy: -0.686 local terms energy: -389.480473 where: bonds (distance) C4'-P energy: -56.544 bonds (distance) P-C4' energy: -67.114 flat angles C4'-P-C4' energy: -91.188 flat angles P-C4'-P energy: -55.438 tors. eta vs tors. theta energy: -119.196 Dist. restrs. and SS energy: 0.419 (S_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: 221 Temperature: 1.100000 Total energy: -1295.595533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.595533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.175435 (E_RNA) where: Base-Base interactions energy: -920.492 where: short stacking energy: -382.080 Base-Backbone interact. energy: -1.098 local terms energy: -374.585323 where: bonds (distance) C4'-P energy: -77.170 bonds (distance) P-C4' energy: -67.484 flat angles C4'-P-C4' energy: -74.748 flat angles P-C4'-P energy: -49.309 tors. eta vs tors. theta energy: -105.875 Dist. restrs. and SS energy: 0.580 (S_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: 221 Temperature: 1.150000 Total energy: -1216.807555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.807555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.205267 (E_RNA) where: Base-Base interactions energy: -862.391 where: short stacking energy: -363.769 Base-Backbone interact. energy: -0.986 local terms energy: -354.828937 where: bonds (distance) C4'-P energy: -58.263 bonds (distance) P-C4' energy: -65.366 flat angles C4'-P-C4' energy: -84.640 flat angles P-C4'-P energy: -45.826 tors. eta vs tors. theta energy: -100.734 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1183.818979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.818979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.189118 (E_RNA) where: Base-Base interactions energy: -855.794 where: short stacking energy: -341.007 Base-Backbone interact. energy: 0.894 local terms energy: -331.289128 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -67.777 flat angles C4'-P-C4' energy: -72.349 flat angles P-C4'-P energy: -51.868 tors. eta vs tors. theta energy: -91.212 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1161.843524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.843524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.926497 (E_RNA) where: Base-Base interactions energy: -825.660 where: short stacking energy: -346.507 Base-Backbone interact. energy: 2.776 local terms energy: -340.042919 where: bonds (distance) C4'-P energy: -63.093 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -72.860 flat angles P-C4'-P energy: -50.674 tors. eta vs tors. theta energy: -97.820 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1023.023185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.023185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.970779 (E_RNA) where: Base-Base interactions energy: -702.290 where: short stacking energy: -289.651 Base-Backbone interact. energy: 0.352 local terms energy: -325.033022 where: bonds (distance) C4'-P energy: -69.668 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -74.293 flat angles P-C4'-P energy: -54.127 tors. eta vs tors. theta energy: -77.489 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. 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: -901.689975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.689975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.083168 (E_RNA) where: Base-Base interactions energy: -630.953 where: short stacking energy: -265.456 Base-Backbone interact. energy: 0.404 local terms energy: -276.533964 where: bonds (distance) C4'-P energy: -52.885 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -67.939 flat angles P-C4'-P energy: -44.219 tors. eta vs tors. theta energy: -64.932 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1444.238974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.238974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.009019 (E_RNA) where: Base-Base interactions energy: -1016.045 where: short stacking energy: -437.429 Base-Backbone interact. energy: -1.402 local terms energy: -427.562037 where: bonds (distance) C4'-P energy: -75.044 bonds (distance) P-C4' energy: -76.729 flat angles C4'-P-C4' energy: -87.764 flat angles P-C4'-P energy: -61.974 tors. eta vs tors. theta energy: -126.051 Dist. restrs. and SS energy: 0.770 (S_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: 222 Temperature: 0.950000 Total energy: -1397.074981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.074981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.916621 (E_RNA) where: Base-Base interactions energy: -1002.395 where: short stacking energy: -411.362 Base-Backbone interact. energy: -1.149 local terms energy: -394.372648 where: bonds (distance) C4'-P energy: -64.066 bonds (distance) P-C4' energy: -71.872 flat angles C4'-P-C4' energy: -82.166 flat angles P-C4'-P energy: -62.745 tors. eta vs tors. theta energy: -113.524 Dist. restrs. and SS energy: 0.842 (S_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: 222 Temperature: 1.000000 Total energy: -1394.031015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.031015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.650649 (E_RNA) where: Base-Base interactions energy: -987.073 where: short stacking energy: -437.916 Base-Backbone interact. energy: -0.122 local terms energy: -411.455488 where: bonds (distance) C4'-P energy: -76.474 bonds (distance) P-C4' energy: -70.681 flat angles C4'-P-C4' energy: -82.192 flat angles P-C4'-P energy: -53.298 tors. eta vs tors. theta energy: -128.810 Dist. restrs. and SS energy: 4.620 (S_DIST_RNA) chem. 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: -1355.841996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.841996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.237810 (E_RNA) where: Base-Base interactions energy: -961.932 where: short stacking energy: -389.382 Base-Backbone interact. energy: -2.890 local terms energy: -391.415305 where: bonds (distance) C4'-P energy: -58.695 bonds (distance) P-C4' energy: -75.210 flat angles C4'-P-C4' energy: -85.518 flat angles P-C4'-P energy: -53.145 tors. eta vs tors. theta energy: -118.847 Dist. restrs. and SS energy: 0.396 (S_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: 222 Temperature: 1.100000 Total energy: -1282.366420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.366420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.262918 (E_RNA) where: Base-Base interactions energy: -892.382 where: short stacking energy: -391.732 Base-Backbone interact. energy: -2.358 local terms energy: -388.523032 where: bonds (distance) C4'-P energy: -63.714 bonds (distance) P-C4' energy: -57.604 flat angles C4'-P-C4' energy: -81.734 flat angles P-C4'-P energy: -60.926 tors. eta vs tors. theta energy: -124.545 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1247.712565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.712565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.892471 (E_RNA) where: Base-Base interactions energy: -884.816 where: short stacking energy: -366.993 Base-Backbone interact. energy: -1.059 local terms energy: -366.016914 where: bonds (distance) C4'-P energy: -62.605 bonds (distance) P-C4' energy: -71.439 flat angles C4'-P-C4' energy: -71.885 flat angles P-C4'-P energy: -53.879 tors. eta vs tors. theta energy: -106.210 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1164.537804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.537804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.738929 (E_RNA) where: Base-Base interactions energy: -826.131 where: short stacking energy: -343.020 Base-Backbone interact. energy: 2.504 local terms energy: -344.111439 where: bonds (distance) C4'-P energy: -58.970 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -81.676 flat angles P-C4'-P energy: -52.059 tors. eta vs tors. theta energy: -96.765 Dist. restrs. and SS energy: 3.201 (S_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: 222 Temperature: 1.250000 Total energy: -1129.802393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.802393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.169252 (E_RNA) where: Base-Base interactions energy: -796.738 where: short stacking energy: -336.416 Base-Backbone interact. energy: 1.795 local terms energy: -336.225974 where: bonds (distance) C4'-P energy: -65.164 bonds (distance) P-C4' energy: -65.822 flat angles C4'-P-C4' energy: -73.278 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -93.186 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -942.966313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.966313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.609290 (E_RNA) where: Base-Base interactions energy: -660.087 where: short stacking energy: -263.464 Base-Backbone interact. energy: -1.182 local terms energy: -284.340069 where: bonds (distance) C4'-P energy: -59.068 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -69.336 flat angles P-C4'-P energy: -44.932 tors. eta vs tors. theta energy: -55.910 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1047.818832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.818832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.376505 (E_RNA) where: Base-Base interactions energy: -717.891 where: short stacking energy: -294.399 Base-Backbone interact. energy: -0.741 local terms energy: -332.744673 where: bonds (distance) C4'-P energy: -68.975 bonds (distance) P-C4' energy: -71.311 flat angles C4'-P-C4' energy: -69.117 flat angles P-C4'-P energy: -42.857 tors. eta vs tors. theta energy: -80.485 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1449.122424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.122424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.412871 (E_RNA) where: Base-Base interactions energy: -1016.046 where: short stacking energy: -425.572 Base-Backbone interact. energy: -1.594 local terms energy: -431.773022 where: bonds (distance) C4'-P energy: -82.956 bonds (distance) P-C4' energy: -75.313 flat angles C4'-P-C4' energy: -90.595 flat angles P-C4'-P energy: -62.183 tors. eta vs tors. theta energy: -120.727 Dist. restrs. and SS energy: 0.290 (S_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: 223 Temperature: 0.950000 Total energy: -1393.045699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.045699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.908021 (E_RNA) where: Base-Base interactions energy: -985.010 where: short stacking energy: -422.160 Base-Backbone interact. energy: 1.350 local terms energy: -410.247941 where: bonds (distance) C4'-P energy: -68.889 bonds (distance) P-C4' energy: -74.143 flat angles C4'-P-C4' energy: -90.085 flat angles P-C4'-P energy: -59.714 tors. eta vs tors. theta energy: -117.418 Dist. restrs. and SS energy: 0.862 (S_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: 223 Temperature: 1.000000 Total energy: -1363.857460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.857460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.734667 (E_RNA) where: Base-Base interactions energy: -956.975 where: short stacking energy: -423.906 Base-Backbone interact. energy: 0.229 local terms energy: -410.988355 where: bonds (distance) C4'-P energy: -73.304 bonds (distance) P-C4' energy: -72.410 flat angles C4'-P-C4' energy: -83.055 flat angles P-C4'-P energy: -52.238 tors. eta vs tors. theta energy: -129.982 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. 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: -1346.318020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.318020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.007117 (E_RNA) where: Base-Base interactions energy: -954.302 where: short stacking energy: -394.017 Base-Backbone interact. energy: -0.547 local terms energy: -392.157725 where: bonds (distance) C4'-P energy: -56.668 bonds (distance) P-C4' energy: -79.808 flat angles C4'-P-C4' energy: -84.269 flat angles P-C4'-P energy: -58.240 tors. eta vs tors. theta energy: -113.172 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1288.639586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.639586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.207027 (E_RNA) where: Base-Base interactions energy: -908.674 where: short stacking energy: -374.724 Base-Backbone interact. energy: -0.801 local terms energy: -379.732747 where: bonds (distance) C4'-P energy: -68.837 bonds (distance) P-C4' energy: -73.598 flat angles C4'-P-C4' energy: -88.631 flat angles P-C4'-P energy: -44.632 tors. eta vs tors. theta energy: -104.035 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1227.739658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.739658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.966418 (E_RNA) where: Base-Base interactions energy: -865.809 where: short stacking energy: -366.660 Base-Backbone interact. energy: -1.303 local terms energy: -364.854817 where: bonds (distance) C4'-P energy: -64.692 bonds (distance) P-C4' energy: -61.369 flat angles C4'-P-C4' energy: -83.499 flat angles P-C4'-P energy: -46.055 tors. eta vs tors. theta energy: -109.239 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1139.349865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.349865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.298038 (E_RNA) where: Base-Base interactions energy: -802.629 where: short stacking energy: -344.343 Base-Backbone interact. energy: -1.069 local terms energy: -337.600034 where: bonds (distance) C4'-P energy: -64.495 bonds (distance) P-C4' energy: -71.423 flat angles C4'-P-C4' energy: -71.003 flat angles P-C4'-P energy: -46.302 tors. eta vs tors. theta energy: -84.376 Dist. restrs. and SS energy: 1.948 (S_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: 223 Temperature: 1.250000 Total energy: -1135.052264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.052264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.574433 (E_RNA) where: Base-Base interactions energy: -823.939 where: short stacking energy: -331.197 Base-Backbone interact. energy: 0.440 local terms energy: -313.075193 where: bonds (distance) C4'-P energy: -60.438 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -73.174 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -100.283 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -953.087889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.087889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.227417 (E_RNA) where: Base-Base interactions energy: -683.246 where: short stacking energy: -294.150 Base-Backbone interact. energy: -2.247 local terms energy: -276.734657 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -66.858 flat angles C4'-P-C4' energy: -69.265 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -59.187 Dist. restrs. and SS energy: 9.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1028.137447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.137447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.601325 (E_RNA) where: Base-Base interactions energy: -742.312 where: short stacking energy: -308.212 Base-Backbone interact. energy: -2.082 local terms energy: -289.207660 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -78.525 flat angles P-C4'-P energy: -43.789 tors. eta vs tors. theta energy: -68.706 Dist. restrs. and SS energy: 5.464 (S_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: 224 Temperature: 0.900000 Total energy: -1422.195699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.195699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.467327 (E_RNA) where: Base-Base interactions energy: -981.146 where: short stacking energy: -413.469 Base-Backbone interact. energy: -1.836 local terms energy: -439.485263 where: bonds (distance) C4'-P energy: -82.236 bonds (distance) P-C4' energy: -85.370 flat angles C4'-P-C4' energy: -90.059 flat angles P-C4'-P energy: -63.504 tors. eta vs tors. theta energy: -118.316 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1426.676655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.676655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.068617 (E_RNA) where: Base-Base interactions energy: -1007.976 where: short stacking energy: -431.928 Base-Backbone interact. energy: 5.061 local terms energy: -424.153110 where: bonds (distance) C4'-P energy: -65.701 bonds (distance) P-C4' energy: -82.389 flat angles C4'-P-C4' energy: -87.456 flat angles P-C4'-P energy: -61.369 tors. eta vs tors. theta energy: -127.237 Dist. restrs. and SS energy: 0.392 (S_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: 224 Temperature: 1.000000 Total energy: -1390.220782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.220782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.935661 (E_RNA) where: Base-Base interactions energy: -982.390 where: short stacking energy: -417.092 Base-Backbone interact. energy: -0.932 local terms energy: -411.613684 where: bonds (distance) C4'-P energy: -66.154 bonds (distance) P-C4' energy: -69.603 flat angles C4'-P-C4' energy: -84.681 flat angles P-C4'-P energy: -65.689 tors. eta vs tors. theta energy: -125.486 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. 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: -1343.249679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.249679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.578936 (E_RNA) where: Base-Base interactions energy: -948.154 where: short stacking energy: -388.832 Base-Backbone interact. energy: 0.473 local terms energy: -395.898028 where: bonds (distance) C4'-P energy: -71.920 bonds (distance) P-C4' energy: -72.391 flat angles C4'-P-C4' energy: -79.449 flat angles P-C4'-P energy: -53.344 tors. eta vs tors. theta energy: -118.794 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1271.057022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.057022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.351710 (E_RNA) where: Base-Base interactions energy: -908.878 where: short stacking energy: -375.321 Base-Backbone interact. energy: -1.253 local terms energy: -361.221222 where: bonds (distance) C4'-P energy: -71.914 bonds (distance) P-C4' energy: -59.909 flat angles C4'-P-C4' energy: -78.279 flat angles P-C4'-P energy: -43.748 tors. eta vs tors. theta energy: -107.371 Dist. restrs. and SS energy: 0.295 (S_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: 224 Temperature: 1.150000 Total energy: -1220.529682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.529682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.389485 (E_RNA) where: Base-Base interactions energy: -866.390 where: short stacking energy: -380.957 Base-Backbone interact. energy: 0.518 local terms energy: -356.517542 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -62.462 flat angles C4'-P-C4' energy: -71.810 flat angles P-C4'-P energy: -56.822 tors. eta vs tors. theta energy: -112.353 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1156.788725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.788725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.211545 (E_RNA) where: Base-Base interactions energy: -833.014 where: short stacking energy: -358.005 Base-Backbone interact. energy: -1.680 local terms energy: -323.518002 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -68.299 flat angles C4'-P-C4' energy: -65.524 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -94.212 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1155.448613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.448613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.240049 (E_RNA) where: Base-Base interactions energy: -813.001 where: short stacking energy: -329.606 Base-Backbone interact. energy: -1.991 local terms energy: -342.247656 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -73.723 flat angles C4'-P-C4' energy: -74.382 flat angles P-C4'-P energy: -57.708 tors. eta vs tors. theta energy: -82.154 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1045.729706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.729706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.918191 (E_RNA) where: Base-Base interactions energy: -738.919 where: short stacking energy: -308.954 Base-Backbone interact. energy: 0.722 local terms energy: -312.720889 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -75.871 flat angles P-C4'-P energy: -52.084 tors. eta vs tors. theta energy: -85.341 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. 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: -919.440228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.440228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.698534 (E_RNA) where: Base-Base interactions energy: -644.009 where: short stacking energy: -261.206 Base-Backbone interact. energy: -1.432 local terms energy: -278.256709 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -68.564 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -66.598 Dist. restrs. and SS energy: 4.258 (S_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: 225 Temperature: 0.900000 Total energy: -1422.906305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.906305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.318270 (E_RNA) where: Base-Base interactions energy: -990.519 where: short stacking energy: -399.227 Base-Backbone interact. energy: -2.999 local terms energy: -429.800480 where: bonds (distance) C4'-P energy: -80.247 bonds (distance) P-C4' energy: -83.060 flat angles C4'-P-C4' energy: -83.599 flat angles P-C4'-P energy: -63.562 tors. eta vs tors. theta energy: -119.333 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1428.585656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.585656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.906075 (E_RNA) where: Base-Base interactions energy: -998.325 where: short stacking energy: -443.382 Base-Backbone interact. energy: 1.160 local terms energy: -431.741813 where: bonds (distance) C4'-P energy: -73.770 bonds (distance) P-C4' energy: -78.125 flat angles C4'-P-C4' energy: -86.191 flat angles P-C4'-P energy: -60.138 tors. eta vs tors. theta energy: -133.518 Dist. restrs. and SS energy: 0.320 (S_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: 225 Temperature: 1.000000 Total energy: -1373.117241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.117241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.132723 (E_RNA) where: Base-Base interactions energy: -973.505 where: short stacking energy: -411.075 Base-Backbone interact. energy: -0.094 local terms energy: -403.533771 where: bonds (distance) C4'-P energy: -71.390 bonds (distance) P-C4' energy: -71.066 flat angles C4'-P-C4' energy: -83.263 flat angles P-C4'-P energy: -59.228 tors. eta vs tors. theta energy: -118.587 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. 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: -1348.065272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.065272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.384945 (E_RNA) where: Base-Base interactions energy: -944.709 where: short stacking energy: -384.532 Base-Backbone interact. energy: -0.612 local terms energy: -403.063983 where: bonds (distance) C4'-P energy: -70.616 bonds (distance) P-C4' energy: -69.822 flat angles C4'-P-C4' energy: -82.853 flat angles P-C4'-P energy: -56.054 tors. eta vs tors. theta energy: -123.718 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1320.161635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.161635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.546674 (E_RNA) where: Base-Base interactions energy: -940.699 where: short stacking energy: -396.140 Base-Backbone interact. energy: -1.017 local terms energy: -378.831574 where: bonds (distance) C4'-P energy: -54.918 bonds (distance) P-C4' energy: -81.515 flat angles C4'-P-C4' energy: -78.630 flat angles P-C4'-P energy: -47.813 tors. eta vs tors. theta energy: -115.956 Dist. restrs. and SS energy: 0.385 (S_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: 225 Temperature: 1.150000 Total energy: -1229.538735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.538735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.506196 (E_RNA) where: Base-Base interactions energy: -844.568 where: short stacking energy: -349.784 Base-Backbone interact. energy: -0.319 local terms energy: -387.618947 where: bonds (distance) C4'-P energy: -70.425 bonds (distance) P-C4' energy: -64.814 flat angles C4'-P-C4' energy: -85.766 flat angles P-C4'-P energy: -55.948 tors. eta vs tors. theta energy: -110.667 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1157.377837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.377837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.786936 (E_RNA) where: Base-Base interactions energy: -807.558 where: short stacking energy: -337.530 Base-Backbone interact. energy: -0.738 local terms energy: -349.491324 where: bonds (distance) C4'-P energy: -68.960 bonds (distance) P-C4' energy: -57.561 flat angles C4'-P-C4' energy: -82.359 flat angles P-C4'-P energy: -50.586 tors. eta vs tors. theta energy: -90.026 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1106.972238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.972238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.433796 (E_RNA) where: Base-Base interactions energy: -769.099 where: short stacking energy: -327.872 Base-Backbone interact. energy: -1.426 local terms energy: -338.908716 where: bonds (distance) C4'-P energy: -60.999 bonds (distance) P-C4' energy: -64.329 flat angles C4'-P-C4' energy: -73.753 flat angles P-C4'-P energy: -51.155 tors. eta vs tors. theta energy: -88.674 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1074.058914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.058914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.095171 (E_RNA) where: Base-Base interactions energy: -750.387 where: short stacking energy: -306.508 Base-Backbone interact. energy: -0.739 local terms energy: -327.969316 where: bonds (distance) C4'-P energy: -75.736 bonds (distance) P-C4' energy: -63.752 flat angles C4'-P-C4' energy: -60.756 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -86.693 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. 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: -919.612237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.612237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.119357 (E_RNA) where: Base-Base interactions energy: -660.530 where: short stacking energy: -286.958 Base-Backbone interact. energy: 3.093 local terms energy: -268.682569 where: bonds (distance) C4'-P energy: -62.050 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -65.936 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -60.463 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1417.982556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.982556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.586406 (E_RNA) where: Base-Base interactions energy: -982.802 where: short stacking energy: -436.148 Base-Backbone interact. energy: -1.629 local terms energy: -434.154972 where: bonds (distance) C4'-P energy: -77.123 bonds (distance) P-C4' energy: -77.259 flat angles C4'-P-C4' energy: -91.159 flat angles P-C4'-P energy: -60.205 tors. eta vs tors. theta energy: -128.410 Dist. restrs. and SS energy: 0.604 (S_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: 226 Temperature: 0.950000 Total energy: -1406.682335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.682335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.120143 (E_RNA) where: Base-Base interactions energy: -1017.174 where: short stacking energy: -420.343 Base-Backbone interact. energy: -0.491 local terms energy: -389.454685 where: bonds (distance) C4'-P energy: -75.350 bonds (distance) P-C4' energy: -68.557 flat angles C4'-P-C4' energy: -79.721 flat angles P-C4'-P energy: -59.865 tors. eta vs tors. theta energy: -105.962 Dist. restrs. and SS energy: 0.438 (S_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: 226 Temperature: 1.000000 Total energy: -1389.176486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.176486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.150465 (E_RNA) where: Base-Base interactions energy: -993.348 where: short stacking energy: -435.996 Base-Backbone interact. energy: -1.280 local terms energy: -397.521771 where: bonds (distance) C4'-P energy: -70.878 bonds (distance) P-C4' energy: -80.746 flat angles C4'-P-C4' energy: -78.699 flat angles P-C4'-P energy: -47.196 tors. eta vs tors. theta energy: -120.002 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. 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: -1335.521450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.521450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.663786 (E_RNA) where: Base-Base interactions energy: -939.093 where: short stacking energy: -405.585 Base-Backbone interact. energy: 2.023 local terms energy: -399.594066 where: bonds (distance) C4'-P energy: -68.526 bonds (distance) P-C4' energy: -78.776 flat angles C4'-P-C4' energy: -82.419 flat angles P-C4'-P energy: -47.525 tors. eta vs tors. theta energy: -122.347 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1317.066192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.066192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.344909 (E_RNA) where: Base-Base interactions energy: -928.139 where: short stacking energy: -395.381 Base-Backbone interact. energy: -0.942 local terms energy: -388.263789 where: bonds (distance) C4'-P energy: -67.035 bonds (distance) P-C4' energy: -74.744 flat angles C4'-P-C4' energy: -70.190 flat angles P-C4'-P energy: -49.781 tors. eta vs tors. theta energy: -126.514 Dist. restrs. and SS energy: 0.279 (S_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: 226 Temperature: 1.150000 Total energy: -1218.368885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.368885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.645967 (E_RNA) where: Base-Base interactions energy: -847.620 where: short stacking energy: -363.660 Base-Backbone interact. energy: -0.511 local terms energy: -372.515317 where: bonds (distance) C4'-P energy: -63.041 bonds (distance) P-C4' energy: -65.612 flat angles C4'-P-C4' energy: -77.057 flat angles P-C4'-P energy: -46.582 tors. eta vs tors. theta energy: -120.223 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1125.020143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.020143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.400868 (E_RNA) where: Base-Base interactions energy: -790.782 where: short stacking energy: -314.717 Base-Backbone interact. energy: -1.287 local terms energy: -334.331729 where: bonds (distance) C4'-P energy: -67.409 bonds (distance) P-C4' energy: -68.787 flat angles C4'-P-C4' energy: -75.043 flat angles P-C4'-P energy: -41.948 tors. eta vs tors. theta energy: -81.145 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1080.910870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.910870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.063806 (E_RNA) where: Base-Base interactions energy: -780.006 where: short stacking energy: -317.929 Base-Backbone interact. energy: 5.060 local terms energy: -308.118719 where: bonds (distance) C4'-P energy: -58.953 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -74.055 flat angles P-C4'-P energy: -45.725 tors. eta vs tors. theta energy: -74.585 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1065.701812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.701812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.665387 (E_RNA) where: Base-Base interactions energy: -757.774 where: short stacking energy: -319.288 Base-Backbone interact. energy: -1.210 local terms energy: -308.681344 where: bonds (distance) C4'-P energy: -55.606 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -66.778 flat angles P-C4'-P energy: -44.498 tors. eta vs tors. theta energy: -91.279 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -906.736973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.736973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.595861 (E_RNA) where: Base-Base interactions energy: -624.773 where: short stacking energy: -254.904 Base-Backbone interact. energy: -0.032 local terms energy: -286.790833 where: bonds (distance) C4'-P energy: -59.260 bonds (distance) P-C4' energy: -60.542 flat angles C4'-P-C4' energy: -62.477 flat angles P-C4'-P energy: -46.000 tors. eta vs tors. theta energy: -58.512 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1418.495126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.495126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.002759 (E_RNA) where: Base-Base interactions energy: -974.091 where: short stacking energy: -432.804 Base-Backbone interact. energy: -0.329 local terms energy: -444.582849 where: bonds (distance) C4'-P energy: -70.509 bonds (distance) P-C4' energy: -84.250 flat angles C4'-P-C4' energy: -89.007 flat angles P-C4'-P energy: -65.036 tors. eta vs tors. theta energy: -135.781 Dist. restrs. and SS energy: 0.508 (S_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: 227 Temperature: 0.950000 Total energy: -1395.517655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.517655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.065711 (E_RNA) where: Base-Base interactions energy: -1001.369 where: short stacking energy: -411.325 Base-Backbone interact. energy: -0.577 local terms energy: -394.120025 where: bonds (distance) C4'-P energy: -64.980 bonds (distance) P-C4' energy: -75.852 flat angles C4'-P-C4' energy: -78.367 flat angles P-C4'-P energy: -59.258 tors. eta vs tors. theta energy: -115.663 Dist. restrs. and SS energy: 0.548 (S_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: 227 Temperature: 1.000000 Total energy: -1379.826822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.826822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.863524 (E_RNA) where: Base-Base interactions energy: -977.394 where: short stacking energy: -414.785 Base-Backbone interact. energy: -0.824 local terms energy: -406.645596 where: bonds (distance) C4'-P energy: -73.016 bonds (distance) P-C4' energy: -73.418 flat angles C4'-P-C4' energy: -78.726 flat angles P-C4'-P energy: -58.653 tors. eta vs tors. theta energy: -122.833 Dist. restrs. and SS energy: 5.037 (S_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: 227 Temperature: 1.050000 Total energy: -1349.512425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.512425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.761901 (E_RNA) where: Base-Base interactions energy: -940.494 where: short stacking energy: -390.251 Base-Backbone interact. energy: -2.408 local terms energy: -406.859307 where: bonds (distance) C4'-P energy: -65.978 bonds (distance) P-C4' energy: -84.943 flat angles C4'-P-C4' energy: -80.169 flat angles P-C4'-P energy: -58.574 tors. eta vs tors. theta energy: -117.195 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1318.049857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.049857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.118272 (E_RNA) where: Base-Base interactions energy: -943.360 where: short stacking energy: -397.245 Base-Backbone interact. energy: -0.517 local terms energy: -375.241195 where: bonds (distance) C4'-P energy: -59.057 bonds (distance) P-C4' energy: -66.340 flat angles C4'-P-C4' energy: -79.464 flat angles P-C4'-P energy: -52.564 tors. eta vs tors. theta energy: -117.816 Dist. restrs. and SS energy: 1.068 (S_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: 227 Temperature: 1.150000 Total energy: -1249.597952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.597952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.229820 (E_RNA) where: Base-Base interactions energy: -876.568 where: short stacking energy: -384.093 Base-Backbone interact. energy: -0.298 local terms energy: -376.363618 where: bonds (distance) C4'-P energy: -63.925 bonds (distance) P-C4' energy: -73.492 flat angles C4'-P-C4' energy: -81.019 flat angles P-C4'-P energy: -46.936 tors. eta vs tors. theta energy: -110.992 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1106.745697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.745697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.388152 (E_RNA) where: Base-Base interactions energy: -784.397 where: short stacking energy: -337.172 Base-Backbone interact. energy: -0.396 local terms energy: -322.595546 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -64.394 flat angles C4'-P-C4' energy: -68.786 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -95.882 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1092.470137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.470137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.098446 (E_RNA) where: Base-Base interactions energy: -779.464 where: short stacking energy: -332.753 Base-Backbone interact. energy: 2.943 local terms energy: -319.577275 where: bonds (distance) C4'-P energy: -60.290 bonds (distance) P-C4' energy: -63.686 flat angles C4'-P-C4' energy: -77.276 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -85.504 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1074.931183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.931183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.561065 (E_RNA) where: Base-Base interactions energy: -754.558 where: short stacking energy: -310.373 Base-Backbone interact. energy: 3.061 local terms energy: -325.063685 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -65.784 flat angles C4'-P-C4' energy: -71.755 flat angles P-C4'-P energy: -47.370 tors. eta vs tors. theta energy: -89.879 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -914.150139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.150139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.646619 (E_RNA) where: Base-Base interactions energy: -636.921 where: short stacking energy: -265.631 Base-Backbone interact. energy: 2.560 local terms energy: -293.285288 where: bonds (distance) C4'-P energy: -58.196 bonds (distance) P-C4' energy: -73.880 flat angles C4'-P-C4' energy: -71.244 flat angles P-C4'-P energy: -42.314 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 13.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1454.557890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.557890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.206010 (E_RNA) where: Base-Base interactions energy: -1006.489 where: short stacking energy: -452.917 Base-Backbone interact. energy: 1.611 local terms energy: -450.328041 where: bonds (distance) C4'-P energy: -77.571 bonds (distance) P-C4' energy: -82.092 flat angles C4'-P-C4' energy: -93.845 flat angles P-C4'-P energy: -67.954 tors. eta vs tors. theta energy: -128.867 Dist. restrs. and SS energy: 0.648 (S_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: 228 Temperature: 0.950000 Total energy: -1392.423461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.423461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.806483 (E_RNA) where: Base-Base interactions energy: -976.114 where: short stacking energy: -403.875 Base-Backbone interact. energy: -3.687 local terms energy: -413.005786 where: bonds (distance) C4'-P energy: -73.782 bonds (distance) P-C4' energy: -80.804 flat angles C4'-P-C4' energy: -85.480 flat angles P-C4'-P energy: -51.953 tors. eta vs tors. theta energy: -120.988 Dist. restrs. and SS energy: 0.383 (S_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: 228 Temperature: 1.000000 Total energy: -1382.580395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.580395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.587962 (E_RNA) where: Base-Base interactions energy: -969.813 where: short stacking energy: -408.984 Base-Backbone interact. energy: 0.507 local terms energy: -418.281529 where: bonds (distance) C4'-P energy: -81.853 bonds (distance) P-C4' energy: -70.797 flat angles C4'-P-C4' energy: -83.214 flat angles P-C4'-P energy: -62.342 tors. eta vs tors. theta energy: -120.075 Dist. restrs. and SS energy: 5.008 (S_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: 228 Temperature: 1.050000 Total energy: -1336.250963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.250963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.537081 (E_RNA) where: Base-Base interactions energy: -946.649 where: short stacking energy: -402.995 Base-Backbone interact. energy: 0.359 local terms energy: -390.247286 where: bonds (distance) C4'-P energy: -66.836 bonds (distance) P-C4' energy: -69.834 flat angles C4'-P-C4' energy: -80.631 flat angles P-C4'-P energy: -57.034 tors. eta vs tors. theta energy: -115.913 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1294.751500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.751500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.059881 (E_RNA) where: Base-Base interactions energy: -901.450 where: short stacking energy: -369.255 Base-Backbone interact. energy: -2.055 local terms energy: -392.555085 where: bonds (distance) C4'-P energy: -71.746 bonds (distance) P-C4' energy: -74.955 flat angles C4'-P-C4' energy: -77.767 flat angles P-C4'-P energy: -55.786 tors. eta vs tors. theta energy: -112.301 Dist. restrs. and SS energy: 1.308 (S_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: 228 Temperature: 1.150000 Total energy: -1217.626394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.626394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.203364 (E_RNA) where: Base-Base interactions energy: -871.220 where: short stacking energy: -381.717 Base-Backbone interact. energy: -2.151 local terms energy: -348.832797 where: bonds (distance) C4'-P energy: -56.009 bonds (distance) P-C4' energy: -63.710 flat angles C4'-P-C4' energy: -75.724 flat angles P-C4'-P energy: -48.071 tors. eta vs tors. theta energy: -105.319 Dist. restrs. and SS energy: 4.577 (S_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: 228 Temperature: 1.200000 Total energy: -1126.212670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.212670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.121663 (E_RNA) where: Base-Base interactions energy: -778.243 where: short stacking energy: -327.587 Base-Backbone interact. energy: -2.013 local terms energy: -347.866133 where: bonds (distance) C4'-P energy: -67.525 bonds (distance) P-C4' energy: -60.275 flat angles C4'-P-C4' energy: -75.976 flat angles P-C4'-P energy: -46.987 tors. eta vs tors. theta energy: -97.104 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1100.296024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.296024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.462520 (E_RNA) where: Base-Base interactions energy: -769.856 where: short stacking energy: -326.882 Base-Backbone interact. energy: -0.963 local terms energy: -330.643334 where: bonds (distance) C4'-P energy: -63.694 bonds (distance) P-C4' energy: -63.434 flat angles C4'-P-C4' energy: -66.616 flat angles P-C4'-P energy: -41.181 tors. eta vs tors. theta energy: -95.718 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1106.947168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.947168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.406560 (E_RNA) where: Base-Base interactions energy: -772.731 where: short stacking energy: -318.700 Base-Backbone interact. energy: -2.649 local terms energy: -335.026668 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -68.197 flat angles C4'-P-C4' energy: -79.240 flat angles P-C4'-P energy: -45.541 tors. eta vs tors. theta energy: -89.119 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -915.040805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.040805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.171199 (E_RNA) where: Base-Base interactions energy: -634.753 where: short stacking energy: -247.398 Base-Backbone interact. energy: -0.225 local terms energy: -289.193891 where: bonds (distance) C4'-P energy: -67.851 bonds (distance) P-C4' energy: -51.773 flat angles C4'-P-C4' energy: -62.438 flat angles P-C4'-P energy: -48.511 tors. eta vs tors. theta energy: -58.621 Dist. restrs. and SS energy: 9.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1444.673646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.673646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.976294 (E_RNA) where: Base-Base interactions energy: -1023.715 where: short stacking energy: -458.509 Base-Backbone interact. energy: -0.770 local terms energy: -420.492048 where: bonds (distance) C4'-P energy: -66.017 bonds (distance) P-C4' energy: -79.563 flat angles C4'-P-C4' energy: -84.578 flat angles P-C4'-P energy: -57.887 tors. eta vs tors. theta energy: -132.448 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1424.578295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.578295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.933547 (E_RNA) where: Base-Base interactions energy: -1013.695 where: short stacking energy: -440.079 Base-Backbone interact. energy: -1.019 local terms energy: -413.218981 where: bonds (distance) C4'-P energy: -72.654 bonds (distance) P-C4' energy: -65.645 flat angles C4'-P-C4' energy: -84.434 flat angles P-C4'-P energy: -61.136 tors. eta vs tors. theta energy: -129.350 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1357.298287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.298287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.762453 (E_RNA) where: Base-Base interactions energy: -970.618 where: short stacking energy: -409.235 Base-Backbone interact. energy: -0.208 local terms energy: -386.935946 where: bonds (distance) C4'-P energy: -71.182 bonds (distance) P-C4' energy: -77.551 flat angles C4'-P-C4' energy: -69.824 flat angles P-C4'-P energy: -52.223 tors. eta vs tors. theta energy: -116.155 Dist. restrs. and SS energy: 0.464 (S_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: 229 Temperature: 1.050000 Total energy: -1314.825646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.825646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.509600 (E_RNA) where: Base-Base interactions energy: -911.658 where: short stacking energy: -396.596 Base-Backbone interact. energy: -1.176 local terms energy: -402.675726 where: bonds (distance) C4'-P energy: -66.919 bonds (distance) P-C4' energy: -72.214 flat angles C4'-P-C4' energy: -86.967 flat angles P-C4'-P energy: -52.861 tors. eta vs tors. theta energy: -123.715 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1323.997144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.997144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.537915 (E_RNA) where: Base-Base interactions energy: -941.488 where: short stacking energy: -383.130 Base-Backbone interact. energy: -0.553 local terms energy: -382.497608 where: bonds (distance) C4'-P energy: -63.391 bonds (distance) P-C4' energy: -78.409 flat angles C4'-P-C4' energy: -81.268 flat angles P-C4'-P energy: -48.626 tors. eta vs tors. theta energy: -110.803 Dist. restrs. and SS energy: 0.541 (S_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: 229 Temperature: 1.150000 Total energy: -1236.342270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.342270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.593983 (E_RNA) where: Base-Base interactions energy: -868.511 where: short stacking energy: -365.901 Base-Backbone interact. energy: -0.643 local terms energy: -368.440177 where: bonds (distance) C4'-P energy: -65.594 bonds (distance) P-C4' energy: -69.936 flat angles C4'-P-C4' energy: -75.154 flat angles P-C4'-P energy: -54.653 tors. eta vs tors. theta energy: -103.103 Dist. restrs. and SS energy: 1.252 (S_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: 229 Temperature: 1.200000 Total energy: -1161.982941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.982941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.294346 (E_RNA) where: Base-Base interactions energy: -814.738 where: short stacking energy: -337.214 Base-Backbone interact. energy: -3.399 local terms energy: -346.157264 where: bonds (distance) C4'-P energy: -62.610 bonds (distance) P-C4' energy: -67.307 flat angles C4'-P-C4' energy: -84.216 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -91.125 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1114.442710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.442710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.235462 (E_RNA) where: Base-Base interactions energy: -775.262 where: short stacking energy: -311.088 Base-Backbone interact. energy: 3.227 local terms energy: -344.200689 where: bonds (distance) C4'-P energy: -73.674 bonds (distance) P-C4' energy: -76.103 flat angles C4'-P-C4' energy: -68.360 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -84.572 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1069.745612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.745612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.141059 (E_RNA) where: Base-Base interactions energy: -780.845 where: short stacking energy: -317.245 Base-Backbone interact. energy: -1.504 local terms energy: -289.792650 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -60.125 flat angles C4'-P-C4' energy: -67.932 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -66.870 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -947.897052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.897052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.763663 (E_RNA) where: Base-Base interactions energy: -665.656 where: short stacking energy: -271.300 Base-Backbone interact. energy: -0.275 local terms energy: -286.831818 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -77.005 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -66.755 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1433.259860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.259860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.269112 (E_RNA) where: Base-Base interactions energy: -1002.110 where: short stacking energy: -431.588 Base-Backbone interact. energy: -2.707 local terms energy: -431.451901 where: bonds (distance) C4'-P energy: -80.565 bonds (distance) P-C4' energy: -72.157 flat angles C4'-P-C4' energy: -90.054 flat angles P-C4'-P energy: -60.065 tors. eta vs tors. theta energy: -128.610 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1411.342750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.342750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.981224 (E_RNA) where: Base-Base interactions energy: -995.424 where: short stacking energy: -440.561 Base-Backbone interact. energy: -0.650 local terms energy: -415.907489 where: bonds (distance) C4'-P energy: -68.174 bonds (distance) P-C4' energy: -73.954 flat angles C4'-P-C4' energy: -89.716 flat angles P-C4'-P energy: -59.954 tors. eta vs tors. theta energy: -124.109 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1360.727429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.727429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.006163 (E_RNA) where: Base-Base interactions energy: -953.591 where: short stacking energy: -413.167 Base-Backbone interact. energy: -1.237 local terms energy: -406.177336 where: bonds (distance) C4'-P energy: -65.085 bonds (distance) P-C4' energy: -74.140 flat angles C4'-P-C4' energy: -80.535 flat angles P-C4'-P energy: -63.253 tors. eta vs tors. theta energy: -123.164 Dist. restrs. and SS energy: 0.279 (S_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: 230 Temperature: 1.050000 Total energy: -1362.014914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.014914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.314592 (E_RNA) where: Base-Base interactions energy: -942.277 where: short stacking energy: -397.956 Base-Backbone interact. energy: -1.906 local terms energy: -418.131737 where: bonds (distance) C4'-P energy: -68.633 bonds (distance) P-C4' energy: -80.792 flat angles C4'-P-C4' energy: -85.745 flat angles P-C4'-P energy: -58.524 tors. eta vs tors. theta energy: -124.437 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1318.775907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.775907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.414631 (E_RNA) where: Base-Base interactions energy: -947.711 where: short stacking energy: -415.126 Base-Backbone interact. energy: -0.263 local terms energy: -371.440940 where: bonds (distance) C4'-P energy: -56.402 bonds (distance) P-C4' energy: -70.041 flat angles C4'-P-C4' energy: -78.551 flat angles P-C4'-P energy: -54.214 tors. eta vs tors. theta energy: -112.233 Dist. restrs. and SS energy: 0.639 (S_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: 230 Temperature: 1.150000 Total energy: -1239.227293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.227293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.293574 (E_RNA) where: Base-Base interactions energy: -866.736 where: short stacking energy: -364.064 Base-Backbone interact. energy: 1.974 local terms energy: -375.531564 where: bonds (distance) C4'-P energy: -65.910 bonds (distance) P-C4' energy: -77.450 flat angles C4'-P-C4' energy: -76.227 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -115.444 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1153.013050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.013050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.134833 (E_RNA) where: Base-Base interactions energy: -822.835 where: short stacking energy: -327.839 Base-Backbone interact. energy: -1.292 local terms energy: -332.007778 where: bonds (distance) C4'-P energy: -59.650 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -72.992 flat angles P-C4'-P energy: -50.653 tors. eta vs tors. theta energy: -93.144 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1132.704402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.704402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.851764 (E_RNA) where: Base-Base interactions energy: -802.160 where: short stacking energy: -328.997 Base-Backbone interact. energy: -1.068 local terms energy: -330.624397 where: bonds (distance) C4'-P energy: -67.403 bonds (distance) P-C4' energy: -57.793 flat angles C4'-P-C4' energy: -73.222 flat angles P-C4'-P energy: -47.932 tors. eta vs tors. theta energy: -84.275 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1068.075193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.075193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.359418 (E_RNA) where: Base-Base interactions energy: -737.408 where: short stacking energy: -310.165 Base-Backbone interact. energy: 0.117 local terms energy: -333.068758 where: bonds (distance) C4'-P energy: -59.115 bonds (distance) P-C4' energy: -70.633 flat angles C4'-P-C4' energy: -70.190 flat angles P-C4'-P energy: -47.946 tors. eta vs tors. theta energy: -85.186 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. 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: -966.145116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.145116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.297677 (E_RNA) where: Base-Base interactions energy: -675.610 where: short stacking energy: -274.531 Base-Backbone interact. energy: -2.124 local terms energy: -289.563735 where: bonds (distance) C4'-P energy: -59.386 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -71.590 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -74.480 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1441.466627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.466627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.945970 (E_RNA) where: Base-Base interactions energy: -1022.873 where: short stacking energy: -449.291 Base-Backbone interact. energy: -1.281 local terms energy: -419.791486 where: bonds (distance) C4'-P energy: -79.067 bonds (distance) P-C4' energy: -76.952 flat angles C4'-P-C4' energy: -86.698 flat angles P-C4'-P energy: -53.112 tors. eta vs tors. theta energy: -123.962 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1419.641584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.641584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.393439 (E_RNA) where: Base-Base interactions energy: -978.639 where: short stacking energy: -454.837 Base-Backbone interact. energy: -1.067 local terms energy: -440.687899 where: bonds (distance) C4'-P energy: -73.976 bonds (distance) P-C4' energy: -80.183 flat angles C4'-P-C4' energy: -91.975 flat angles P-C4'-P energy: -60.834 tors. eta vs tors. theta energy: -133.720 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. 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: -1388.225552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.225552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.721220 (E_RNA) where: Base-Base interactions energy: -974.102 where: short stacking energy: -420.495 Base-Backbone interact. energy: -1.492 local terms energy: -413.126892 where: bonds (distance) C4'-P energy: -82.906 bonds (distance) P-C4' energy: -64.938 flat angles C4'-P-C4' energy: -89.897 flat angles P-C4'-P energy: -56.880 tors. eta vs tors. theta energy: -118.506 Dist. restrs. and SS energy: 0.496 (S_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: 231 Temperature: 1.050000 Total energy: -1352.798012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.798012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.234212 (E_RNA) where: Base-Base interactions energy: -967.703 where: short stacking energy: -412.347 Base-Backbone interact. energy: -0.179 local terms energy: -385.352516 where: bonds (distance) C4'-P energy: -62.175 bonds (distance) P-C4' energy: -64.933 flat angles C4'-P-C4' energy: -91.227 flat angles P-C4'-P energy: -52.540 tors. eta vs tors. theta energy: -114.478 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1339.624637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.624637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.692086 (E_RNA) where: Base-Base interactions energy: -949.530 where: short stacking energy: -399.971 Base-Backbone interact. energy: -0.709 local terms energy: -390.452577 where: bonds (distance) C4'-P energy: -61.559 bonds (distance) P-C4' energy: -77.682 flat angles C4'-P-C4' energy: -88.347 flat angles P-C4'-P energy: -43.103 tors. eta vs tors. theta energy: -119.761 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1176.250392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.250392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.839161 (E_RNA) where: Base-Base interactions energy: -812.450 where: short stacking energy: -335.953 Base-Backbone interact. energy: 0.571 local terms energy: -369.960193 where: bonds (distance) C4'-P energy: -74.229 bonds (distance) P-C4' energy: -74.643 flat angles C4'-P-C4' energy: -73.195 flat angles P-C4'-P energy: -58.197 tors. eta vs tors. theta energy: -89.696 Dist. restrs. and SS energy: 5.589 (S_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: 231 Temperature: 1.200000 Total energy: -1193.500557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.500557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.074818 (E_RNA) where: Base-Base interactions energy: -848.182 where: short stacking energy: -367.875 Base-Backbone interact. energy: -0.989 local terms energy: -347.903383 where: bonds (distance) C4'-P energy: -59.666 bonds (distance) P-C4' energy: -65.352 flat angles C4'-P-C4' energy: -83.251 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -104.335 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1117.023428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.023428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.270172 (E_RNA) where: Base-Base interactions energy: -801.036 where: short stacking energy: -326.128 Base-Backbone interact. energy: -0.012 local terms energy: -319.222428 where: bonds (distance) C4'-P energy: -58.413 bonds (distance) P-C4' energy: -59.810 flat angles C4'-P-C4' energy: -67.461 flat angles P-C4'-P energy: -43.310 tors. eta vs tors. theta energy: -90.228 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1072.869544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.869544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.967473 (E_RNA) where: Base-Base interactions energy: -768.991 where: short stacking energy: -313.033 Base-Backbone interact. energy: 0.881 local terms energy: -307.857732 where: bonds (distance) C4'-P energy: -56.773 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -71.255 flat angles P-C4'-P energy: -41.927 tors. eta vs tors. theta energy: -88.726 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. 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: -970.445524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.445524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.233930 (E_RNA) where: Base-Base interactions energy: -676.355 where: short stacking energy: -269.444 Base-Backbone interact. energy: -0.891 local terms energy: -293.987405 where: bonds (distance) C4'-P energy: -69.119 bonds (distance) P-C4' energy: -59.480 flat angles C4'-P-C4' energy: -65.236 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -63.363 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1456.405865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.405865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.692918 (E_RNA) where: Base-Base interactions energy: -1027.745 where: short stacking energy: -462.266 Base-Backbone interact. energy: -2.226 local terms energy: -426.721817 where: bonds (distance) C4'-P energy: -64.754 bonds (distance) P-C4' energy: -76.299 flat angles C4'-P-C4' energy: -92.018 flat angles P-C4'-P energy: -61.705 tors. eta vs tors. theta energy: -131.945 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1419.081972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.081972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.521859 (E_RNA) where: Base-Base interactions energy: -996.120 where: short stacking energy: -429.143 Base-Backbone interact. energy: -0.493 local terms energy: -424.908801 where: bonds (distance) C4'-P energy: -73.432 bonds (distance) P-C4' energy: -80.791 flat angles C4'-P-C4' energy: -88.165 flat angles P-C4'-P energy: -59.501 tors. eta vs tors. theta energy: -123.020 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. 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: -1386.206328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.206328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.970480 (E_RNA) where: Base-Base interactions energy: -983.122 where: short stacking energy: -425.958 Base-Backbone interact. energy: -1.058 local terms energy: -402.790603 where: bonds (distance) C4'-P energy: -64.874 bonds (distance) P-C4' energy: -68.969 flat angles C4'-P-C4' energy: -79.617 flat angles P-C4'-P energy: -61.333 tors. eta vs tors. theta energy: -127.998 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1345.959377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.959377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.655772 (E_RNA) where: Base-Base interactions energy: -942.341 where: short stacking energy: -405.692 Base-Backbone interact. energy: -0.983 local terms energy: -403.331389 where: bonds (distance) C4'-P energy: -59.441 bonds (distance) P-C4' energy: -82.011 flat angles C4'-P-C4' energy: -83.585 flat angles P-C4'-P energy: -68.975 tors. eta vs tors. theta energy: -109.320 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1322.302042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.302042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.741552 (E_RNA) where: Base-Base interactions energy: -927.159 where: short stacking energy: -389.813 Base-Backbone interact. energy: -0.662 local terms energy: -394.920734 where: bonds (distance) C4'-P energy: -73.209 bonds (distance) P-C4' energy: -62.873 flat angles C4'-P-C4' energy: -82.357 flat angles P-C4'-P energy: -50.363 tors. eta vs tors. theta energy: -126.119 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1161.393320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.393320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.758440 (E_RNA) where: Base-Base interactions energy: -812.756 where: short stacking energy: -325.368 Base-Backbone interact. energy: 2.457 local terms energy: -353.459327 where: bonds (distance) C4'-P energy: -65.403 bonds (distance) P-C4' energy: -64.031 flat angles C4'-P-C4' energy: -74.553 flat angles P-C4'-P energy: -56.024 tors. eta vs tors. theta energy: -93.448 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1151.708174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.708174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.564723 (E_RNA) where: Base-Base interactions energy: -803.555 where: short stacking energy: -346.618 Base-Backbone interact. energy: -2.071 local terms energy: -347.938923 where: bonds (distance) C4'-P energy: -62.923 bonds (distance) P-C4' energy: -66.700 flat angles C4'-P-C4' energy: -68.839 flat angles P-C4'-P energy: -50.149 tors. eta vs tors. theta energy: -99.328 Dist. restrs. and SS energy: 1.857 (S_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: 232 Temperature: 1.250000 Total energy: -1163.874958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.874958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.466792 (E_RNA) where: Base-Base interactions energy: -822.384 where: short stacking energy: -342.097 Base-Backbone interact. energy: -2.090 local terms energy: -339.992664 where: bonds (distance) C4'-P energy: -67.960 bonds (distance) P-C4' energy: -67.649 flat angles C4'-P-C4' energy: -67.396 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -100.578 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1056.084021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.084021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.839575 (E_RNA) where: Base-Base interactions energy: -744.837 where: short stacking energy: -317.770 Base-Backbone interact. energy: -0.490 local terms energy: -316.512861 where: bonds (distance) C4'-P energy: -53.904 bonds (distance) P-C4' energy: -67.589 flat angles C4'-P-C4' energy: -69.242 flat angles P-C4'-P energy: -41.355 tors. eta vs tors. theta energy: -84.423 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -942.143205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.143205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.262909 (E_RNA) where: Base-Base interactions energy: -658.886 where: short stacking energy: -263.802 Base-Backbone interact. energy: 3.757 local terms energy: -292.134280 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -64.217 flat angles C4'-P-C4' energy: -68.012 flat angles P-C4'-P energy: -49.863 tors. eta vs tors. theta energy: -65.710 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1428.530306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.530306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.023227 (E_RNA) where: Base-Base interactions energy: -989.923 where: short stacking energy: -440.865 Base-Backbone interact. energy: -0.720 local terms energy: -438.380574 where: bonds (distance) C4'-P energy: -75.538 bonds (distance) P-C4' energy: -85.149 flat angles C4'-P-C4' energy: -89.953 flat angles P-C4'-P energy: -60.624 tors. eta vs tors. theta energy: -127.117 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1410.560681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.560681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.346003 (E_RNA) where: Base-Base interactions energy: -991.702 where: short stacking energy: -431.615 Base-Backbone interact. energy: 1.141 local terms energy: -423.784799 where: bonds (distance) C4'-P energy: -83.958 bonds (distance) P-C4' energy: -69.628 flat angles C4'-P-C4' energy: -86.186 flat angles P-C4'-P energy: -56.542 tors. eta vs tors. theta energy: -127.470 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. 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: -1378.896992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.896992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.481082 (E_RNA) where: Base-Base interactions energy: -958.604 where: short stacking energy: -423.772 Base-Backbone interact. energy: -1.418 local terms energy: -419.459192 where: bonds (distance) C4'-P energy: -80.630 bonds (distance) P-C4' energy: -69.933 flat angles C4'-P-C4' energy: -83.862 flat angles P-C4'-P energy: -55.944 tors. eta vs tors. theta energy: -129.089 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. 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: -1333.595393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.595393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.335511 (E_RNA) where: Base-Base interactions energy: -932.247 where: short stacking energy: -391.287 Base-Backbone interact. energy: -0.041 local terms energy: -402.048382 where: bonds (distance) C4'-P energy: -79.643 bonds (distance) P-C4' energy: -73.142 flat angles C4'-P-C4' energy: -80.410 flat angles P-C4'-P energy: -50.591 tors. eta vs tors. theta energy: -118.263 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1313.410331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.410331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.850869 (E_RNA) where: Base-Base interactions energy: -933.108 where: short stacking energy: -383.399 Base-Backbone interact. energy: -1.169 local terms energy: -379.574191 where: bonds (distance) C4'-P energy: -64.714 bonds (distance) P-C4' energy: -77.012 flat angles C4'-P-C4' energy: -82.074 flat angles P-C4'-P energy: -49.561 tors. eta vs tors. theta energy: -106.214 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1191.739460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.739460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.149108 (E_RNA) where: Base-Base interactions energy: -826.956 where: short stacking energy: -349.489 Base-Backbone interact. energy: -0.574 local terms energy: -366.619538 where: bonds (distance) C4'-P energy: -69.642 bonds (distance) P-C4' energy: -66.560 flat angles C4'-P-C4' energy: -78.613 flat angles P-C4'-P energy: -46.165 tors. eta vs tors. theta energy: -105.640 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1178.731675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.731675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.726887 (E_RNA) where: Base-Base interactions energy: -835.138 where: short stacking energy: -349.991 Base-Backbone interact. energy: 1.559 local terms energy: -347.147544 where: bonds (distance) C4'-P energy: -57.850 bonds (distance) P-C4' energy: -59.707 flat angles C4'-P-C4' energy: -78.488 flat angles P-C4'-P energy: -48.792 tors. eta vs tors. theta energy: -102.311 Dist. restrs. and SS energy: 1.995 (S_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: 233 Temperature: 1.250000 Total energy: -1105.598615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.598615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.378055 (E_RNA) where: Base-Base interactions energy: -780.937 where: short stacking energy: -322.589 Base-Backbone interact. energy: 0.160 local terms energy: -325.600509 where: bonds (distance) C4'-P energy: -59.771 bonds (distance) P-C4' energy: -61.045 flat angles C4'-P-C4' energy: -68.742 flat angles P-C4'-P energy: -48.119 tors. eta vs tors. theta energy: -87.923 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1020.565953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.565953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.749262 (E_RNA) where: Base-Base interactions energy: -710.724 where: short stacking energy: -300.885 Base-Backbone interact. energy: -1.083 local terms energy: -315.942215 where: bonds (distance) C4'-P energy: -57.396 bonds (distance) P-C4' energy: -58.840 flat angles C4'-P-C4' energy: -77.353 flat angles P-C4'-P energy: -45.117 tors. eta vs tors. theta energy: -77.236 Dist. restrs. and SS energy: 7.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -970.534608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.534608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.935006 (E_RNA) where: Base-Base interactions energy: -664.072 where: short stacking energy: -269.645 Base-Backbone interact. energy: -1.018 local terms energy: -306.845651 where: bonds (distance) C4'-P energy: -57.508 bonds (distance) P-C4' energy: -60.822 flat angles C4'-P-C4' energy: -73.612 flat angles P-C4'-P energy: -43.966 tors. eta vs tors. theta energy: -70.939 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1449.878789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.878789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.360849 (E_RNA) where: Base-Base interactions energy: -1034.445 where: short stacking energy: -454.874 Base-Backbone interact. energy: -0.932 local terms energy: -414.983934 where: bonds (distance) C4'-P energy: -65.446 bonds (distance) P-C4' energy: -68.777 flat angles C4'-P-C4' energy: -88.816 flat angles P-C4'-P energy: -62.595 tors. eta vs tors. theta energy: -129.350 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1416.753873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.753873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.181850 (E_RNA) where: Base-Base interactions energy: -1000.029 where: short stacking energy: -429.399 Base-Backbone interact. energy: -0.641 local terms energy: -419.512050 where: bonds (distance) C4'-P energy: -70.592 bonds (distance) P-C4' energy: -76.027 flat angles C4'-P-C4' energy: -90.063 flat angles P-C4'-P energy: -51.834 tors. eta vs tors. theta energy: -130.995 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1368.836390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.836390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.317227 (E_RNA) where: Base-Base interactions energy: -972.584 where: short stacking energy: -411.287 Base-Backbone interact. energy: -1.767 local terms energy: -394.966256 where: bonds (distance) C4'-P energy: -68.528 bonds (distance) P-C4' energy: -70.032 flat angles C4'-P-C4' energy: -84.647 flat angles P-C4'-P energy: -56.945 tors. eta vs tors. theta energy: -114.814 Dist. restrs. and SS energy: 0.481 (S_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: 234 Temperature: 1.050000 Total energy: -1364.387521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.387521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.860604 (E_RNA) where: Base-Base interactions energy: -952.240 where: short stacking energy: -403.660 Base-Backbone interact. energy: -0.763 local terms energy: -411.856656 where: bonds (distance) C4'-P energy: -75.971 bonds (distance) P-C4' energy: -68.189 flat angles C4'-P-C4' energy: -87.083 flat angles P-C4'-P energy: -59.582 tors. eta vs tors. theta energy: -121.032 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1342.576186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.576186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.153263 (E_RNA) where: Base-Base interactions energy: -937.463 where: short stacking energy: -390.156 Base-Backbone interact. energy: -1.199 local terms energy: -404.490957 where: bonds (distance) C4'-P energy: -70.155 bonds (distance) P-C4' energy: -70.279 flat angles C4'-P-C4' energy: -85.420 flat angles P-C4'-P energy: -65.776 tors. eta vs tors. theta energy: -112.860 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1196.744607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.744607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.530268 (E_RNA) where: Base-Base interactions energy: -851.908 where: short stacking energy: -351.501 Base-Backbone interact. energy: 0.374 local terms energy: -347.996292 where: bonds (distance) C4'-P energy: -62.960 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -86.611 flat angles P-C4'-P energy: -51.125 tors. eta vs tors. theta energy: -96.221 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1197.597794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.597794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.957993 (E_RNA) where: Base-Base interactions energy: -856.984 where: short stacking energy: -342.381 Base-Backbone interact. energy: 5.800 local terms energy: -347.773853 where: bonds (distance) C4'-P energy: -66.536 bonds (distance) P-C4' energy: -60.707 flat angles C4'-P-C4' energy: -78.262 flat angles P-C4'-P energy: -48.013 tors. eta vs tors. theta energy: -94.256 Dist. restrs. and SS energy: 1.360 (S_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: 234 Temperature: 1.250000 Total energy: -1139.797876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.797876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.769540 (E_RNA) where: Base-Base interactions energy: -788.332 where: short stacking energy: -316.721 Base-Backbone interact. energy: -0.018 local terms energy: -352.419800 where: bonds (distance) C4'-P energy: -60.981 bonds (distance) P-C4' energy: -73.292 flat angles C4'-P-C4' energy: -78.236 flat angles P-C4'-P energy: -53.955 tors. eta vs tors. theta energy: -85.956 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1065.485302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.485302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.527724 (E_RNA) where: Base-Base interactions energy: -759.934 where: short stacking energy: -304.779 Base-Backbone interact. energy: -1.018 local terms energy: -307.575807 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -71.466 flat angles C4'-P-C4' energy: -58.837 flat angles P-C4'-P energy: -51.539 tors. eta vs tors. theta energy: -79.773 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -967.532603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.532603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.037528 (E_RNA) where: Base-Base interactions energy: -681.832 where: short stacking energy: -271.161 Base-Backbone interact. energy: 6.705 local terms energy: -292.910015 where: bonds (distance) C4'-P energy: -72.621 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -61.646 flat angles P-C4'-P energy: -49.136 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1446.503364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.503364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.640262 (E_RNA) where: Base-Base interactions energy: -1005.476 where: short stacking energy: -447.001 Base-Backbone interact. energy: -1.842 local terms energy: -439.322526 where: bonds (distance) C4'-P energy: -82.157 bonds (distance) P-C4' energy: -73.537 flat angles C4'-P-C4' energy: -84.800 flat angles P-C4'-P energy: -65.820 tors. eta vs tors. theta energy: -133.008 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1405.696002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.696002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.558754 (E_RNA) where: Base-Base interactions energy: -991.737 where: short stacking energy: -430.217 Base-Backbone interact. energy: -2.034 local terms energy: -414.787574 where: bonds (distance) C4'-P energy: -72.610 bonds (distance) P-C4' energy: -80.938 flat angles C4'-P-C4' energy: -87.251 flat angles P-C4'-P energy: -50.396 tors. eta vs tors. theta energy: -123.592 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1381.561789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.561789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.699144 (E_RNA) where: Base-Base interactions energy: -975.337 where: short stacking energy: -419.580 Base-Backbone interact. energy: -0.665 local terms energy: -405.697221 where: bonds (distance) C4'-P energy: -66.211 bonds (distance) P-C4' energy: -70.184 flat angles C4'-P-C4' energy: -83.306 flat angles P-C4'-P energy: -59.802 tors. eta vs tors. theta energy: -126.194 Dist. restrs. and SS energy: 0.137 (S_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: 235 Temperature: 1.050000 Total energy: -1329.283786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.283786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.823637 (E_RNA) where: Base-Base interactions energy: -936.669 where: short stacking energy: -394.459 Base-Backbone interact. energy: -1.583 local terms energy: -391.571757 where: bonds (distance) C4'-P energy: -67.470 bonds (distance) P-C4' energy: -78.457 flat angles C4'-P-C4' energy: -76.750 flat angles P-C4'-P energy: -50.978 tors. eta vs tors. theta energy: -117.917 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1303.229843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.229843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.382990 (E_RNA) where: Base-Base interactions energy: -932.346 where: short stacking energy: -388.750 Base-Backbone interact. energy: -2.576 local terms energy: -369.461523 where: bonds (distance) C4'-P energy: -73.464 bonds (distance) P-C4' energy: -62.431 flat angles C4'-P-C4' energy: -76.600 flat angles P-C4'-P energy: -43.840 tors. eta vs tors. theta energy: -113.127 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1223.205419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.205419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.645615 (E_RNA) where: Base-Base interactions energy: -870.866 where: short stacking energy: -365.237 Base-Backbone interact. energy: -0.219 local terms energy: -352.560688 where: bonds (distance) C4'-P energy: -66.925 bonds (distance) P-C4' energy: -73.772 flat angles C4'-P-C4' energy: -65.111 flat angles P-C4'-P energy: -48.790 tors. eta vs tors. theta energy: -97.963 Dist. restrs. and SS energy: 0.440 (S_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: 235 Temperature: 1.200000 Total energy: -1141.985650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.985650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.807055 (E_RNA) where: Base-Base interactions energy: -812.997 where: short stacking energy: -330.744 Base-Backbone interact. energy: 2.220 local terms energy: -334.030061 where: bonds (distance) C4'-P energy: -58.592 bonds (distance) P-C4' energy: -65.702 flat angles C4'-P-C4' energy: -73.353 flat angles P-C4'-P energy: -46.096 tors. eta vs tors. theta energy: -90.288 Dist. restrs. and SS energy: 2.821 (S_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: -1139.104407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.104407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.606295 (E_RNA) where: Base-Base interactions energy: -818.167 where: short stacking energy: -325.012 Base-Backbone interact. energy: -2.125 local terms energy: -319.313973 where: bonds (distance) C4'-P energy: -58.277 bonds (distance) P-C4' energy: -70.379 flat angles C4'-P-C4' energy: -58.135 flat angles P-C4'-P energy: -44.047 tors. eta vs tors. theta energy: -88.476 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1043.238913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.238913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.651424 (E_RNA) where: Base-Base interactions energy: -745.841 where: short stacking energy: -322.491 Base-Backbone interact. energy: 0.697 local terms energy: -305.507207 where: bonds (distance) C4'-P energy: -63.835 bonds (distance) P-C4' energy: -55.932 flat angles C4'-P-C4' energy: -64.989 flat angles P-C4'-P energy: -45.882 tors. eta vs tors. theta energy: -74.869 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -972.976312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.976312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.663155 (E_RNA) where: Base-Base interactions energy: -692.056 where: short stacking energy: -275.347 Base-Backbone interact. energy: 0.730 local terms energy: -282.337491 where: bonds (distance) C4'-P energy: -57.609 bonds (distance) P-C4' energy: -60.561 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: -63.158 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1434.622856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.622856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.825240 (E_RNA) where: Base-Base interactions energy: -1001.643 where: short stacking energy: -433.135 Base-Backbone interact. energy: -0.289 local terms energy: -432.893751 where: bonds (distance) C4'-P energy: -73.310 bonds (distance) P-C4' energy: -76.937 flat angles C4'-P-C4' energy: -94.696 flat angles P-C4'-P energy: -58.666 tors. eta vs tors. theta energy: -129.285 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1405.326339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.326339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.684913 (E_RNA) where: Base-Base interactions energy: -989.474 where: short stacking energy: -433.675 Base-Backbone interact. energy: -0.767 local terms energy: -418.443940 where: bonds (distance) C4'-P energy: -69.167 bonds (distance) P-C4' energy: -77.040 flat angles C4'-P-C4' energy: -80.776 flat angles P-C4'-P energy: -60.095 tors. eta vs tors. theta energy: -131.366 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1383.145530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.145530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.250552 (E_RNA) where: Base-Base interactions energy: -961.017 where: short stacking energy: -421.695 Base-Backbone interact. energy: 0.073 local terms energy: -423.306479 where: bonds (distance) C4'-P energy: -70.134 bonds (distance) P-C4' energy: -75.012 flat angles C4'-P-C4' energy: -87.799 flat angles P-C4'-P energy: -62.667 tors. eta vs tors. theta energy: -127.694 Dist. restrs. and SS energy: 1.105 (S_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: 236 Temperature: 1.050000 Total energy: -1348.655398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.655398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.943164 (E_RNA) where: Base-Base interactions energy: -954.181 where: short stacking energy: -405.880 Base-Backbone interact. energy: -1.753 local terms energy: -393.009200 where: bonds (distance) C4'-P energy: -60.547 bonds (distance) P-C4' energy: -74.011 flat angles C4'-P-C4' energy: -84.981 flat angles P-C4'-P energy: -49.668 tors. eta vs tors. theta energy: -123.802 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1312.190028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.190028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.241501 (E_RNA) where: Base-Base interactions energy: -927.806 where: short stacking energy: -394.545 Base-Backbone interact. energy: -1.601 local terms energy: -383.834753 where: bonds (distance) C4'-P energy: -71.523 bonds (distance) P-C4' energy: -74.562 flat angles C4'-P-C4' energy: -80.295 flat angles P-C4'-P energy: -47.858 tors. eta vs tors. theta energy: -109.596 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1237.855804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.855804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.820413 (E_RNA) where: Base-Base interactions energy: -898.438 where: short stacking energy: -379.874 Base-Backbone interact. energy: -1.926 local terms energy: -338.455991 where: bonds (distance) C4'-P energy: -67.204 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -75.399 flat angles P-C4'-P energy: -44.417 tors. eta vs tors. theta energy: -100.169 Dist. restrs. and SS energy: 0.965 (S_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: 236 Temperature: 1.200000 Total energy: -1126.879612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.879612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.833523 (E_RNA) where: Base-Base interactions energy: -774.452 where: short stacking energy: -333.077 Base-Backbone interact. energy: 0.968 local terms energy: -359.349864 where: bonds (distance) C4'-P energy: -64.138 bonds (distance) P-C4' energy: -69.722 flat angles C4'-P-C4' energy: -79.181 flat angles P-C4'-P energy: -50.445 tors. eta vs tors. theta energy: -95.864 Dist. restrs. and SS energy: 5.954 (S_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: -1137.393610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.393610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.611290 (E_RNA) where: Base-Base interactions energy: -814.100 where: short stacking energy: -336.465 Base-Backbone interact. energy: -0.628 local terms energy: -323.883153 where: bonds (distance) C4'-P energy: -56.305 bonds (distance) P-C4' energy: -66.008 flat angles C4'-P-C4' energy: -69.231 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -90.389 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1095.367438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.367438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.724897 (E_RNA) where: Base-Base interactions energy: -791.625 where: short stacking energy: -331.729 Base-Backbone interact. energy: -0.795 local terms energy: -311.304788 where: bonds (distance) C4'-P energy: -59.979 bonds (distance) P-C4' energy: -66.217 flat angles C4'-P-C4' energy: -72.375 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -84.456 Dist. restrs. and SS energy: 8.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -972.935732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.935732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.587908 (E_RNA) where: Base-Base interactions energy: -681.691 where: short stacking energy: -274.149 Base-Backbone interact. energy: -0.403 local terms energy: -292.494243 where: bonds (distance) C4'-P energy: -55.372 bonds (distance) P-C4' energy: -72.309 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -66.483 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1427.014239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.014239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.513850 (E_RNA) where: Base-Base interactions energy: -980.418 where: short stacking energy: -428.129 Base-Backbone interact. energy: -0.017 local terms energy: -447.078680 where: bonds (distance) C4'-P energy: -82.879 bonds (distance) P-C4' energy: -68.302 flat angles C4'-P-C4' energy: -95.634 flat angles P-C4'-P energy: -68.781 tors. eta vs tors. theta energy: -131.482 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1429.045366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.045366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.360423 (E_RNA) where: Base-Base interactions energy: -1016.463 where: short stacking energy: -438.736 Base-Backbone interact. energy: 3.635 local terms energy: -422.532016 where: bonds (distance) C4'-P energy: -67.445 bonds (distance) P-C4' energy: -78.404 flat angles C4'-P-C4' energy: -86.707 flat angles P-C4'-P energy: -57.052 tors. eta vs tors. theta energy: -132.924 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1376.249055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.249055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.813801 (E_RNA) where: Base-Base interactions energy: -959.236 where: short stacking energy: -408.516 Base-Backbone interact. energy: 3.829 local terms energy: -421.407096 where: bonds (distance) C4'-P energy: -77.929 bonds (distance) P-C4' energy: -71.852 flat angles C4'-P-C4' energy: -93.638 flat angles P-C4'-P energy: -55.102 tors. eta vs tors. theta energy: -122.886 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1357.043135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.043135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.436543 (E_RNA) where: Base-Base interactions energy: -973.855 where: short stacking energy: -411.895 Base-Backbone interact. energy: 1.137 local terms energy: -384.717907 where: bonds (distance) C4'-P energy: -61.072 bonds (distance) P-C4' energy: -66.375 flat angles C4'-P-C4' energy: -81.435 flat angles P-C4'-P energy: -52.690 tors. eta vs tors. theta energy: -123.145 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1316.040015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.040015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.284389 (E_RNA) where: Base-Base interactions energy: -941.455 where: short stacking energy: -378.146 Base-Backbone interact. energy: -0.642 local terms energy: -374.187256 where: bonds (distance) C4'-P energy: -57.843 bonds (distance) P-C4' energy: -72.814 flat angles C4'-P-C4' energy: -79.573 flat angles P-C4'-P energy: -57.561 tors. eta vs tors. theta energy: -106.397 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1191.817556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.817556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.258347 (E_RNA) where: Base-Base interactions energy: -844.212 where: short stacking energy: -335.822 Base-Backbone interact. energy: -3.206 local terms energy: -348.839661 where: bonds (distance) C4'-P energy: -61.055 bonds (distance) P-C4' energy: -68.584 flat angles C4'-P-C4' energy: -70.695 flat angles P-C4'-P energy: -55.671 tors. eta vs tors. theta energy: -92.833 Dist. restrs. and SS energy: 4.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1195.547040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.547040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.529628 (E_RNA) where: Base-Base interactions energy: -851.986 where: short stacking energy: -350.893 Base-Backbone interact. energy: -1.752 local terms energy: -342.792406 where: bonds (distance) C4'-P energy: -56.719 bonds (distance) P-C4' energy: -68.499 flat angles C4'-P-C4' energy: -73.728 flat angles P-C4'-P energy: -46.061 tors. eta vs tors. theta energy: -97.785 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1118.778340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.778340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.513673 (E_RNA) where: Base-Base interactions energy: -790.910 where: short stacking energy: -344.303 Base-Backbone interact. energy: -0.352 local terms energy: -329.251660 where: bonds (distance) C4'-P energy: -60.688 bonds (distance) P-C4' energy: -58.270 flat angles C4'-P-C4' energy: -73.410 flat angles P-C4'-P energy: -47.219 tors. eta vs tors. theta energy: -89.664 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. 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: -1155.626656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.626656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.026667 (E_RNA) where: Base-Base interactions energy: -828.959 where: short stacking energy: -348.426 Base-Backbone interact. energy: -0.591 local terms energy: -327.476005 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -58.480 flat angles C4'-P-C4' energy: -85.410 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -97.781 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -938.949635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.949635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.385548 (E_RNA) where: Base-Base interactions energy: -654.472 where: short stacking energy: -286.750 Base-Backbone interact. energy: 0.425 local terms energy: -286.338204 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -59.475 flat angles C4'-P-C4' energy: -63.308 flat angles P-C4'-P energy: -41.810 tors. eta vs tors. theta energy: -71.505 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1435.584998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.584998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.100726 (E_RNA) where: Base-Base interactions energy: -1002.574 where: short stacking energy: -436.663 Base-Backbone interact. energy: -0.902 local terms energy: -432.625025 where: bonds (distance) C4'-P energy: -72.793 bonds (distance) P-C4' energy: -79.456 flat angles C4'-P-C4' energy: -84.765 flat angles P-C4'-P energy: -60.773 tors. eta vs tors. theta energy: -134.838 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1425.111237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.111237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.852228 (E_RNA) where: Base-Base interactions energy: -1001.211 where: short stacking energy: -443.743 Base-Backbone interact. energy: 2.638 local terms energy: -429.279046 where: bonds (distance) C4'-P energy: -73.927 bonds (distance) P-C4' energy: -84.904 flat angles C4'-P-C4' energy: -84.567 flat angles P-C4'-P energy: -55.166 tors. eta vs tors. theta energy: -130.715 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1390.736578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.736578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.731488 (E_RNA) where: Base-Base interactions energy: -983.775 where: short stacking energy: -403.669 Base-Backbone interact. energy: -0.569 local terms energy: -407.387135 where: bonds (distance) C4'-P energy: -80.058 bonds (distance) P-C4' energy: -69.114 flat angles C4'-P-C4' energy: -83.860 flat angles P-C4'-P energy: -49.512 tors. eta vs tors. theta energy: -124.844 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1354.992096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.992096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.631104 (E_RNA) where: Base-Base interactions energy: -953.901 where: short stacking energy: -414.051 Base-Backbone interact. energy: -0.663 local terms energy: -401.066778 where: bonds (distance) C4'-P energy: -68.861 bonds (distance) P-C4' energy: -74.588 flat angles C4'-P-C4' energy: -81.769 flat angles P-C4'-P energy: -56.799 tors. eta vs tors. theta energy: -119.051 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1303.545134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.545134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.267009 (E_RNA) where: Base-Base interactions energy: -921.654 where: short stacking energy: -392.361 Base-Backbone interact. energy: -1.866 local terms energy: -380.746785 where: bonds (distance) C4'-P energy: -72.486 bonds (distance) P-C4' energy: -65.561 flat angles C4'-P-C4' energy: -82.602 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -118.031 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1177.912957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.912957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.504792 (E_RNA) where: Base-Base interactions energy: -833.410 where: short stacking energy: -347.616 Base-Backbone interact. energy: -2.094 local terms energy: -347.000930 where: bonds (distance) C4'-P energy: -70.238 bonds (distance) P-C4' energy: -69.899 flat angles C4'-P-C4' energy: -75.032 flat angles P-C4'-P energy: -47.273 tors. eta vs tors. theta energy: -84.560 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1159.363679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.363679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.244668 (E_RNA) where: Base-Base interactions energy: -817.035 where: short stacking energy: -330.528 Base-Backbone interact. energy: -0.980 local terms energy: -342.229769 where: bonds (distance) C4'-P energy: -70.504 bonds (distance) P-C4' energy: -61.517 flat angles C4'-P-C4' energy: -72.734 flat angles P-C4'-P energy: -49.067 tors. eta vs tors. theta energy: -88.407 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1096.228941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.228941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.996032 (E_RNA) where: Base-Base interactions energy: -760.684 where: short stacking energy: -326.709 Base-Backbone interact. energy: -1.294 local terms energy: -339.018537 where: bonds (distance) C4'-P energy: -62.321 bonds (distance) P-C4' energy: -68.570 flat angles C4'-P-C4' energy: -66.398 flat angles P-C4'-P energy: -50.872 tors. eta vs tors. theta energy: -90.858 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1115.567966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.567966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.593051 (E_RNA) where: Base-Base interactions energy: -773.945 where: short stacking energy: -332.182 Base-Backbone interact. energy: -0.474 local terms energy: -344.174543 where: bonds (distance) C4'-P energy: -55.616 bonds (distance) P-C4' energy: -57.844 flat angles C4'-P-C4' energy: -83.470 flat angles P-C4'-P energy: -51.788 tors. eta vs tors. theta energy: -95.457 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -965.396658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.396658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.865641 (E_RNA) where: Base-Base interactions energy: -669.654 where: short stacking energy: -276.504 Base-Backbone interact. energy: -1.659 local terms energy: -297.553254 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -59.148 flat angles C4'-P-C4' energy: -66.908 flat angles P-C4'-P energy: -47.738 tors. eta vs tors. theta energy: -73.535 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1424.651193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.651193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.808104 (E_RNA) where: Base-Base interactions energy: -997.693 where: short stacking energy: -432.904 Base-Backbone interact. energy: -0.920 local terms energy: -426.195078 where: bonds (distance) C4'-P energy: -79.201 bonds (distance) P-C4' energy: -76.041 flat angles C4'-P-C4' energy: -85.656 flat angles P-C4'-P energy: -64.569 tors. eta vs tors. theta energy: -120.728 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1425.060482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.060482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.789672 (E_RNA) where: Base-Base interactions energy: -1012.167 where: short stacking energy: -440.604 Base-Backbone interact. energy: -0.996 local terms energy: -412.626992 where: bonds (distance) C4'-P energy: -68.227 bonds (distance) P-C4' energy: -79.705 flat angles C4'-P-C4' energy: -88.197 flat angles P-C4'-P energy: -52.589 tors. eta vs tors. theta energy: -123.909 Dist. restrs. and SS energy: 0.729 (S_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: 239 Temperature: 1.000000 Total energy: -1383.167483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.167483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.484150 (E_RNA) where: Base-Base interactions energy: -974.598 where: short stacking energy: -422.308 Base-Backbone interact. energy: 2.337 local terms energy: -415.223543 where: bonds (distance) C4'-P energy: -79.906 bonds (distance) P-C4' energy: -71.605 flat angles C4'-P-C4' energy: -79.601 flat angles P-C4'-P energy: -56.959 tors. eta vs tors. theta energy: -127.152 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1358.267869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.267869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.837084 (E_RNA) where: Base-Base interactions energy: -957.263 where: short stacking energy: -414.275 Base-Backbone interact. energy: -1.201 local terms energy: -400.372875 where: bonds (distance) C4'-P energy: -64.043 bonds (distance) P-C4' energy: -78.606 flat angles C4'-P-C4' energy: -75.590 flat angles P-C4'-P energy: -57.823 tors. eta vs tors. theta energy: -124.311 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1370.603845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.603845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.823268 (E_RNA) where: Base-Base interactions energy: -984.317 where: short stacking energy: -431.721 Base-Backbone interact. energy: -2.292 local terms energy: -384.214844 where: bonds (distance) C4'-P energy: -69.508 bonds (distance) P-C4' energy: -57.362 flat angles C4'-P-C4' energy: -77.565 flat angles P-C4'-P energy: -53.223 tors. eta vs tors. theta energy: -126.556 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1197.677914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.677914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.446177 (E_RNA) where: Base-Base interactions energy: -841.331 where: short stacking energy: -341.120 Base-Backbone interact. energy: 0.370 local terms energy: -358.485435 where: bonds (distance) C4'-P energy: -73.697 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -77.553 flat angles P-C4'-P energy: -55.687 tors. eta vs tors. theta energy: -94.345 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1167.487518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.487518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.664049 (E_RNA) where: Base-Base interactions energy: -840.565 where: short stacking energy: -341.992 Base-Backbone interact. energy: 0.637 local terms energy: -328.736275 where: bonds (distance) C4'-P energy: -52.245 bonds (distance) P-C4' energy: -68.885 flat angles C4'-P-C4' energy: -76.792 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -87.004 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1123.042790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.042790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.862669 (E_RNA) where: Base-Base interactions energy: -797.915 where: short stacking energy: -325.376 Base-Backbone interact. energy: 0.132 local terms energy: -328.079898 where: bonds (distance) C4'-P energy: -60.866 bonds (distance) P-C4' energy: -57.861 flat angles C4'-P-C4' energy: -73.551 flat angles P-C4'-P energy: -44.124 tors. eta vs tors. theta energy: -91.678 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1122.747436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.747436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.700727 (E_RNA) where: Base-Base interactions energy: -786.717 where: short stacking energy: -347.633 Base-Backbone interact. energy: -0.245 local terms energy: -336.738844 where: bonds (distance) C4'-P energy: -64.534 bonds (distance) P-C4' energy: -66.421 flat angles C4'-P-C4' energy: -68.005 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -100.260 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -955.523214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.523214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.819086 (E_RNA) where: Base-Base interactions energy: -676.252 where: short stacking energy: -286.732 Base-Backbone interact. energy: 1.293 local terms energy: -282.860605 where: bonds (distance) C4'-P energy: -54.397 bonds (distance) P-C4' energy: -59.012 flat angles C4'-P-C4' energy: -61.163 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -70.594 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. 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: -1461.995256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.995256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.346382 (E_RNA) where: Base-Base interactions energy: -1019.798 where: short stacking energy: -445.645 Base-Backbone interact. energy: -1.037 local terms energy: -441.511423 where: bonds (distance) C4'-P energy: -79.375 bonds (distance) P-C4' energy: -71.307 flat angles C4'-P-C4' energy: -91.197 flat angles P-C4'-P energy: -67.326 tors. eta vs tors. theta energy: -132.306 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1405.375590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.375590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.581654 (E_RNA) where: Base-Base interactions energy: -984.821 where: short stacking energy: -431.718 Base-Backbone interact. energy: 1.502 local terms energy: -422.263049 where: bonds (distance) C4'-P energy: -72.825 bonds (distance) P-C4' energy: -79.648 flat angles C4'-P-C4' energy: -89.623 flat angles P-C4'-P energy: -50.071 tors. eta vs tors. theta energy: -130.095 Dist. restrs. and SS energy: 0.206 (S_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: 240 Temperature: 1.000000 Total energy: -1401.153449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.153449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.434829 (E_RNA) where: Base-Base interactions energy: -981.838 where: short stacking energy: -426.764 Base-Backbone interact. energy: 0.442 local terms energy: -425.038519 where: bonds (distance) C4'-P energy: -70.444 bonds (distance) P-C4' energy: -83.362 flat angles C4'-P-C4' energy: -89.084 flat angles P-C4'-P energy: -57.462 tors. eta vs tors. theta energy: -124.687 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1330.621786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.621786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.182525 (E_RNA) where: Base-Base interactions energy: -939.227 where: short stacking energy: -405.387 Base-Backbone interact. energy: -2.109 local terms energy: -389.846270 where: bonds (distance) C4'-P energy: -70.953 bonds (distance) P-C4' energy: -66.515 flat angles C4'-P-C4' energy: -82.067 flat angles P-C4'-P energy: -47.997 tors. eta vs tors. theta energy: -122.315 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1316.781979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.781979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.516360 (E_RNA) where: Base-Base interactions energy: -917.337 where: short stacking energy: -391.304 Base-Backbone interact. energy: -0.428 local terms energy: -400.751306 where: bonds (distance) C4'-P energy: -72.333 bonds (distance) P-C4' energy: -69.278 flat angles C4'-P-C4' energy: -88.709 flat angles P-C4'-P energy: -49.321 tors. eta vs tors. theta energy: -121.110 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1193.589639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.589639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.081863 (E_RNA) where: Base-Base interactions energy: -833.199 where: short stacking energy: -354.031 Base-Backbone interact. energy: -1.226 local terms energy: -360.656645 where: bonds (distance) C4'-P energy: -67.120 bonds (distance) P-C4' energy: -61.636 flat angles C4'-P-C4' energy: -80.358 flat angles P-C4'-P energy: -46.464 tors. eta vs tors. theta energy: -105.078 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1163.803474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.803474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.548570 (E_RNA) where: Base-Base interactions energy: -861.566 where: short stacking energy: -371.206 Base-Backbone interact. energy: 1.589 local terms energy: -304.571220 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -66.168 flat angles C4'-P-C4' energy: -70.773 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -94.923 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1104.384300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.384300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.334887 (E_RNA) where: Base-Base interactions energy: -784.015 where: short stacking energy: -312.481 Base-Backbone interact. energy: 0.291 local terms energy: -323.610783 where: bonds (distance) C4'-P energy: -56.349 bonds (distance) P-C4' energy: -69.347 flat angles C4'-P-C4' energy: -73.717 flat angles P-C4'-P energy: -47.685 tors. eta vs tors. theta energy: -76.513 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. 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: -972.179301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.179301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.220756 (E_RNA) where: Base-Base interactions energy: -672.263 where: short stacking energy: -278.737 Base-Backbone interact. energy: -3.123 local terms energy: -300.834385 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -61.298 flat angles C4'-P-C4' energy: -74.310 flat angles P-C4'-P energy: -42.340 tors. eta vs tors. theta energy: -71.333 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. 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: -976.344815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.344815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.085737 (E_RNA) where: Base-Base interactions energy: -695.310 where: short stacking energy: -271.139 Base-Backbone interact. energy: -1.256 local terms energy: -280.519572 where: bonds (distance) C4'-P energy: -55.267 bonds (distance) P-C4' energy: -63.616 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -68.278 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. 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: -1454.028271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.028271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.542204 (E_RNA) where: Base-Base interactions energy: -1030.752 where: short stacking energy: -439.947 Base-Backbone interact. energy: 1.590 local terms energy: -425.380316 where: bonds (distance) C4'-P energy: -69.397 bonds (distance) P-C4' energy: -76.301 flat angles C4'-P-C4' energy: -87.704 flat angles P-C4'-P energy: -63.464 tors. eta vs tors. theta energy: -128.514 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1415.632970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.632970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.825325 (E_RNA) where: Base-Base interactions energy: -983.641 where: short stacking energy: -439.998 Base-Backbone interact. energy: -0.612 local terms energy: -435.573194 where: bonds (distance) C4'-P energy: -76.657 bonds (distance) P-C4' energy: -66.713 flat angles C4'-P-C4' energy: -89.610 flat angles P-C4'-P energy: -69.683 tors. eta vs tors. theta energy: -132.910 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1376.934453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.934453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.541280 (E_RNA) where: Base-Base interactions energy: -983.345 where: short stacking energy: -414.018 Base-Backbone interact. energy: 1.530 local terms energy: -395.725907 where: bonds (distance) C4'-P energy: -65.798 bonds (distance) P-C4' energy: -65.456 flat angles C4'-P-C4' energy: -90.486 flat angles P-C4'-P energy: -53.516 tors. eta vs tors. theta energy: -120.470 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1324.729992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.729992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.364579 (E_RNA) where: Base-Base interactions energy: -923.890 where: short stacking energy: -391.699 Base-Backbone interact. energy: -2.925 local terms energy: -398.550259 where: bonds (distance) C4'-P energy: -78.974 bonds (distance) P-C4' energy: -57.673 flat angles C4'-P-C4' energy: -89.449 flat angles P-C4'-P energy: -59.998 tors. eta vs tors. theta energy: -112.457 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. 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: -1306.102740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.102740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.228711 (E_RNA) where: Base-Base interactions energy: -920.475 where: short stacking energy: -404.607 Base-Backbone interact. energy: -1.307 local terms energy: -385.446778 where: bonds (distance) C4'-P energy: -70.445 bonds (distance) P-C4' energy: -74.659 flat angles C4'-P-C4' energy: -76.456 flat angles P-C4'-P energy: -46.582 tors. eta vs tors. theta energy: -117.305 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1268.678801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.678801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.279009 (E_RNA) where: Base-Base interactions energy: -890.015 where: short stacking energy: -371.091 Base-Backbone interact. energy: 4.127 local terms energy: -383.390870 where: bonds (distance) C4'-P energy: -70.372 bonds (distance) P-C4' energy: -74.235 flat angles C4'-P-C4' energy: -76.007 flat angles P-C4'-P energy: -53.644 tors. eta vs tors. theta energy: -109.134 Dist. restrs. and SS energy: 0.600 (S_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: 241 Temperature: 1.200000 Total energy: -1139.769222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.769222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.807186 (E_RNA) where: Base-Base interactions energy: -795.033 where: short stacking energy: -334.340 Base-Backbone interact. energy: 0.290 local terms energy: -346.064572 where: bonds (distance) C4'-P energy: -57.369 bonds (distance) P-C4' energy: -57.024 flat angles C4'-P-C4' energy: -82.980 flat angles P-C4'-P energy: -58.796 tors. eta vs tors. theta energy: -89.895 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1102.333220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.333220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.775488 (E_RNA) where: Base-Base interactions energy: -781.724 where: short stacking energy: -330.530 Base-Backbone interact. energy: 0.499 local terms energy: -323.550240 where: bonds (distance) C4'-P energy: -62.691 bonds (distance) P-C4' energy: -71.917 flat angles C4'-P-C4' energy: -58.135 flat angles P-C4'-P energy: -51.729 tors. eta vs tors. theta energy: -79.078 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1018.828485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.828485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.505826 (E_RNA) where: Base-Base interactions energy: -698.233 where: short stacking energy: -296.382 Base-Backbone interact. energy: -2.595 local terms energy: -321.677869 where: bonds (distance) C4'-P energy: -56.377 bonds (distance) P-C4' energy: -62.663 flat angles C4'-P-C4' energy: -78.476 flat angles P-C4'-P energy: -47.969 tors. eta vs tors. theta energy: -76.192 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. 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: -995.422623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.422623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.320040 (E_RNA) where: Base-Base interactions energy: -709.664 where: short stacking energy: -290.364 Base-Backbone interact. energy: 0.450 local terms energy: -288.106482 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -54.741 flat angles C4'-P-C4' energy: -67.345 flat angles P-C4'-P energy: -39.180 tors. eta vs tors. theta energy: -77.474 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1466.669167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.669167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.412894 (E_RNA) where: Base-Base interactions energy: -1033.723 where: short stacking energy: -448.680 Base-Backbone interact. energy: 0.014 local terms energy: -433.703536 where: bonds (distance) C4'-P energy: -83.629 bonds (distance) P-C4' energy: -72.901 flat angles C4'-P-C4' energy: -90.262 flat angles P-C4'-P energy: -59.304 tors. eta vs tors. theta energy: -127.608 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1384.971771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.971771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.573112 (E_RNA) where: Base-Base interactions energy: -971.430 where: short stacking energy: -414.825 Base-Backbone interact. energy: -1.062 local terms energy: -418.080707 where: bonds (distance) C4'-P energy: -77.716 bonds (distance) P-C4' energy: -70.206 flat angles C4'-P-C4' energy: -85.869 flat angles P-C4'-P energy: -61.111 tors. eta vs tors. theta energy: -123.179 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1414.162147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.162147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.527543 (E_RNA) where: Base-Base interactions energy: -979.763 where: short stacking energy: -428.536 Base-Backbone interact. energy: -1.358 local terms energy: -433.407434 where: bonds (distance) C4'-P energy: -80.464 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -88.476 flat angles P-C4'-P energy: -63.325 tors. eta vs tors. theta energy: -127.781 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1352.085743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.085743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.515336 (E_RNA) where: Base-Base interactions energy: -952.959 where: short stacking energy: -414.070 Base-Backbone interact. energy: -3.137 local terms energy: -396.419759 where: bonds (distance) C4'-P energy: -63.630 bonds (distance) P-C4' energy: -75.167 flat angles C4'-P-C4' energy: -90.062 flat angles P-C4'-P energy: -45.270 tors. eta vs tors. theta energy: -122.290 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. 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: -1298.345900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.345900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.732638 (E_RNA) where: Base-Base interactions energy: -918.498 where: short stacking energy: -397.235 Base-Backbone interact. energy: -2.412 local terms energy: -377.822926 where: bonds (distance) C4'-P energy: -68.234 bonds (distance) P-C4' energy: -58.539 flat angles C4'-P-C4' energy: -81.367 flat angles P-C4'-P energy: -55.234 tors. eta vs tors. theta energy: -114.448 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1239.007890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.007890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.033781 (E_RNA) where: Base-Base interactions energy: -890.792 where: short stacking energy: -377.914 Base-Backbone interact. energy: -1.111 local terms energy: -348.130784 where: bonds (distance) C4'-P energy: -60.500 bonds (distance) P-C4' energy: -69.808 flat angles C4'-P-C4' energy: -72.220 flat angles P-C4'-P energy: -48.658 tors. eta vs tors. theta energy: -96.944 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1137.185841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.185841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.332554 (E_RNA) where: Base-Base interactions energy: -806.047 where: short stacking energy: -328.029 Base-Backbone interact. energy: -1.337 local terms energy: -334.948537 where: bonds (distance) C4'-P energy: -65.245 bonds (distance) P-C4' energy: -69.502 flat angles C4'-P-C4' energy: -66.877 flat angles P-C4'-P energy: -44.027 tors. eta vs tors. theta energy: -89.297 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1100.762669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.762669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.579741 (E_RNA) where: Base-Base interactions energy: -774.996 where: short stacking energy: -311.613 Base-Backbone interact. energy: -1.062 local terms energy: -327.522407 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -75.025 flat angles C4'-P-C4' energy: -72.371 flat angles P-C4'-P energy: -49.896 tors. eta vs tors. theta energy: -80.732 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1015.469893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.469893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.127888 (E_RNA) where: Base-Base interactions energy: -710.657 where: short stacking energy: -292.202 Base-Backbone interact. energy: 3.579 local terms energy: -312.049499 where: bonds (distance) C4'-P energy: -64.258 bonds (distance) P-C4' energy: -68.215 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -50.759 tors. eta vs tors. theta energy: -72.150 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. 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: -980.018677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.018677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.496488 (E_RNA) where: Base-Base interactions energy: -657.262 where: short stacking energy: -263.715 Base-Backbone interact. energy: 0.568 local terms energy: -323.803265 where: bonds (distance) C4'-P energy: -72.743 bonds (distance) P-C4' energy: -72.671 flat angles C4'-P-C4' energy: -66.027 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -76.311 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1445.274292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.274292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.120067 (E_RNA) where: Base-Base interactions energy: -1021.596 where: short stacking energy: -438.294 Base-Backbone interact. energy: -0.078 local terms energy: -424.446731 where: bonds (distance) C4'-P energy: -72.755 bonds (distance) P-C4' energy: -71.554 flat angles C4'-P-C4' energy: -93.391 flat angles P-C4'-P energy: -60.237 tors. eta vs tors. theta energy: -126.510 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1433.206945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.206945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.489489 (E_RNA) where: Base-Base interactions energy: -1015.321 where: short stacking energy: -445.073 Base-Backbone interact. energy: -0.754 local terms energy: -417.414639 where: bonds (distance) C4'-P energy: -74.408 bonds (distance) P-C4' energy: -65.381 flat angles C4'-P-C4' energy: -90.190 flat angles P-C4'-P energy: -56.968 tors. eta vs tors. theta energy: -130.467 Dist. restrs. and SS energy: 0.283 (S_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: 243 Temperature: 1.000000 Total energy: -1373.453598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.453598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.145477 (E_RNA) where: Base-Base interactions energy: -958.758 where: short stacking energy: -407.564 Base-Backbone interact. energy: 1.089 local terms energy: -419.476475 where: bonds (distance) C4'-P energy: -78.944 bonds (distance) P-C4' energy: -74.984 flat angles C4'-P-C4' energy: -83.461 flat angles P-C4'-P energy: -56.199 tors. eta vs tors. theta energy: -125.888 Dist. restrs. and SS energy: 3.692 (S_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: 243 Temperature: 1.050000 Total energy: -1327.857484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.857484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.703249 (E_RNA) where: Base-Base interactions energy: -917.749 where: short stacking energy: -405.943 Base-Backbone interact. energy: -0.599 local terms energy: -410.355301 where: bonds (distance) C4'-P energy: -76.044 bonds (distance) P-C4' energy: -77.529 flat angles C4'-P-C4' energy: -80.250 flat angles P-C4'-P energy: -56.686 tors. eta vs tors. theta energy: -119.848 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1302.271290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.271290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.013984 (E_RNA) where: Base-Base interactions energy: -902.992 where: short stacking energy: -392.231 Base-Backbone interact. energy: -0.813 local terms energy: -399.208791 where: bonds (distance) C4'-P energy: -75.125 bonds (distance) P-C4' energy: -68.143 flat angles C4'-P-C4' energy: -91.568 flat angles P-C4'-P energy: -48.794 tors. eta vs tors. theta energy: -115.579 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1247.342200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.342200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.648164 (E_RNA) where: Base-Base interactions energy: -885.918 where: short stacking energy: -377.166 Base-Backbone interact. energy: 0.424 local terms energy: -362.154035 where: bonds (distance) C4'-P energy: -66.786 bonds (distance) P-C4' energy: -72.091 flat angles C4'-P-C4' energy: -75.811 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -105.214 Dist. restrs. and SS energy: 0.306 (S_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: 243 Temperature: 1.200000 Total energy: -1174.716604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.716604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.906912 (E_RNA) where: Base-Base interactions energy: -840.368 where: short stacking energy: -348.736 Base-Backbone interact. energy: -0.845 local terms energy: -334.693618 where: bonds (distance) C4'-P energy: -63.202 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -86.003 flat angles P-C4'-P energy: -45.630 tors. eta vs tors. theta energy: -94.845 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1115.120201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.120201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.176467 (E_RNA) where: Base-Base interactions energy: -793.326 where: short stacking energy: -319.815 Base-Backbone interact. energy: -0.776 local terms energy: -324.074319 where: bonds (distance) C4'-P energy: -58.330 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -78.301 flat angles P-C4'-P energy: -50.419 tors. eta vs tors. theta energy: -83.692 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. 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: -995.644126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.644126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.401629 (E_RNA) where: Base-Base interactions energy: -700.619 where: short stacking energy: -278.158 Base-Backbone interact. energy: -0.020 local terms energy: -298.761952 where: bonds (distance) C4'-P energy: -66.162 bonds (distance) P-C4' energy: -56.812 flat angles C4'-P-C4' energy: -62.060 flat angles P-C4'-P energy: -38.742 tors. eta vs tors. theta energy: -74.986 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. 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: -967.065782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.065782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.808187 (E_RNA) where: Base-Base interactions energy: -678.143 where: short stacking energy: -280.442 Base-Backbone interact. energy: -3.387 local terms energy: -286.278314 where: bonds (distance) C4'-P energy: -61.042 bonds (distance) P-C4' energy: -65.116 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -66.033 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1454.293846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.293846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.482104 (E_RNA) where: Base-Base interactions energy: -1011.302 where: short stacking energy: -453.590 Base-Backbone interact. energy: 1.420 local terms energy: -444.600399 where: bonds (distance) C4'-P energy: -81.381 bonds (distance) P-C4' energy: -71.395 flat angles C4'-P-C4' energy: -89.620 flat angles P-C4'-P energy: -68.793 tors. eta vs tors. theta energy: -133.411 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. 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: -1431.253123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.253123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.231682 (E_RNA) where: Base-Base interactions energy: -1002.614 where: short stacking energy: -429.824 Base-Backbone interact. energy: -1.070 local terms energy: -428.548182 where: bonds (distance) C4'-P energy: -84.940 bonds (distance) P-C4' energy: -80.980 flat angles C4'-P-C4' energy: -86.699 flat angles P-C4'-P energy: -56.778 tors. eta vs tors. theta energy: -119.153 Dist. restrs. and SS energy: 0.979 (S_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: 244 Temperature: 1.000000 Total energy: -1367.157759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.157759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.218706 (E_RNA) where: Base-Base interactions energy: -977.249 where: short stacking energy: -418.861 Base-Backbone interact. energy: -1.473 local terms energy: -393.496798 where: bonds (distance) C4'-P energy: -70.970 bonds (distance) P-C4' energy: -66.604 flat angles C4'-P-C4' energy: -83.303 flat angles P-C4'-P energy: -50.299 tors. eta vs tors. theta energy: -122.321 Dist. restrs. and SS energy: 5.061 (S_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: 244 Temperature: 1.050000 Total energy: -1335.246943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.246943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.960564 (E_RNA) where: Base-Base interactions energy: -963.233 where: short stacking energy: -392.280 Base-Backbone interact. energy: -0.773 local terms energy: -371.954192 where: bonds (distance) C4'-P energy: -61.957 bonds (distance) P-C4' energy: -62.332 flat angles C4'-P-C4' energy: -71.139 flat angles P-C4'-P energy: -55.034 tors. eta vs tors. theta energy: -121.491 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1277.550696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.550696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.877626 (E_RNA) where: Base-Base interactions energy: -889.259 where: short stacking energy: -371.954 Base-Backbone interact. energy: 0.883 local terms energy: -389.501771 where: bonds (distance) C4'-P energy: -62.041 bonds (distance) P-C4' energy: -82.953 flat angles C4'-P-C4' energy: -78.199 flat angles P-C4'-P energy: -54.348 tors. eta vs tors. theta energy: -111.961 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1193.040074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.040074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.329727 (E_RNA) where: Base-Base interactions energy: -849.525 where: short stacking energy: -360.586 Base-Backbone interact. energy: -3.443 local terms energy: -344.361773 where: bonds (distance) C4'-P energy: -57.216 bonds (distance) P-C4' energy: -65.381 flat angles C4'-P-C4' energy: -75.567 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -102.038 Dist. restrs. and SS energy: 4.290 (S_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: 244 Temperature: 1.200000 Total energy: -1140.464725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.464725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.293050 (E_RNA) where: Base-Base interactions energy: -825.157 where: short stacking energy: -334.195 Base-Backbone interact. energy: 5.807 local terms energy: -323.942401 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -65.820 flat angles C4'-P-C4' energy: -80.182 flat angles P-C4'-P energy: -50.056 tors. eta vs tors. theta energy: -78.534 Dist. restrs. and SS energy: 2.828 (S_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: 244 Temperature: 1.250000 Total energy: -1110.816578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.816578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.939676 (E_RNA) where: Base-Base interactions energy: -799.312 where: short stacking energy: -324.349 Base-Backbone interact. energy: 10.942 local terms energy: -323.570394 where: bonds (distance) C4'-P energy: -66.517 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -65.951 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -98.055 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -966.498940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.498940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.530295 (E_RNA) where: Base-Base interactions energy: -679.447 where: short stacking energy: -269.712 Base-Backbone interact. energy: 1.899 local terms energy: -292.982705 where: bonds (distance) C4'-P energy: -55.195 bonds (distance) P-C4' energy: -57.813 flat angles C4'-P-C4' energy: -66.429 flat angles P-C4'-P energy: -46.918 tors. eta vs tors. theta energy: -66.629 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -945.893120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.893120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.936266 (E_RNA) where: Base-Base interactions energy: -658.138 where: short stacking energy: -267.088 Base-Backbone interact. energy: -0.536 local terms energy: -291.262202 where: bonds (distance) C4'-P energy: -64.757 bonds (distance) P-C4' energy: -59.812 flat angles C4'-P-C4' energy: -65.680 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -69.907 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1451.162068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.162068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.581792 (E_RNA) where: Base-Base interactions energy: -1018.795 where: short stacking energy: -445.184 Base-Backbone interact. energy: -3.353 local terms energy: -429.433923 where: bonds (distance) C4'-P energy: -70.354 bonds (distance) P-C4' energy: -75.359 flat angles C4'-P-C4' energy: -86.789 flat angles P-C4'-P energy: -68.991 tors. eta vs tors. theta energy: -127.941 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. 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: -1432.407550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.407550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.838435 (E_RNA) where: Base-Base interactions energy: -1017.411 where: short stacking energy: -441.066 Base-Backbone interact. energy: 1.568 local terms energy: -416.994753 where: bonds (distance) C4'-P energy: -69.777 bonds (distance) P-C4' energy: -73.599 flat angles C4'-P-C4' energy: -88.577 flat angles P-C4'-P energy: -62.459 tors. eta vs tors. theta energy: -122.583 Dist. restrs. and SS energy: 0.431 (S_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: 245 Temperature: 1.000000 Total energy: -1389.959742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.959742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.287840 (E_RNA) where: Base-Base interactions energy: -952.016 where: short stacking energy: -430.230 Base-Backbone interact. energy: -1.315 local terms energy: -441.957225 where: bonds (distance) C4'-P energy: -80.042 bonds (distance) P-C4' energy: -78.000 flat angles C4'-P-C4' energy: -88.833 flat angles P-C4'-P energy: -61.367 tors. eta vs tors. theta energy: -133.715 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1330.744268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.744268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.337653 (E_RNA) where: Base-Base interactions energy: -934.981 where: short stacking energy: -404.410 Base-Backbone interact. energy: -0.984 local terms energy: -395.372523 where: bonds (distance) C4'-P energy: -67.744 bonds (distance) P-C4' energy: -67.088 flat angles C4'-P-C4' energy: -85.270 flat angles P-C4'-P energy: -56.043 tors. eta vs tors. theta energy: -119.226 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1301.280350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.280350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.859903 (E_RNA) where: Base-Base interactions energy: -928.294 where: short stacking energy: -392.194 Base-Backbone interact. energy: -1.666 local terms energy: -371.899380 where: bonds (distance) C4'-P energy: -61.753 bonds (distance) P-C4' energy: -76.244 flat angles C4'-P-C4' energy: -77.749 flat angles P-C4'-P energy: -44.742 tors. eta vs tors. theta energy: -111.412 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1165.900432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.900432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.858808 (E_RNA) where: Base-Base interactions energy: -818.352 where: short stacking energy: -338.721 Base-Backbone interact. energy: -1.331 local terms energy: -349.176021 where: bonds (distance) C4'-P energy: -65.765 bonds (distance) P-C4' energy: -73.752 flat angles C4'-P-C4' energy: -71.432 flat angles P-C4'-P energy: -40.663 tors. eta vs tors. theta energy: -97.564 Dist. restrs. and SS energy: 2.958 (S_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: 245 Temperature: 1.200000 Total energy: -1179.477397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.477397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.564561 (E_RNA) where: Base-Base interactions energy: -848.394 where: short stacking energy: -332.365 Base-Backbone interact. energy: -3.754 local terms energy: -330.415955 where: bonds (distance) C4'-P energy: -60.845 bonds (distance) P-C4' energy: -57.799 flat angles C4'-P-C4' energy: -67.710 flat angles P-C4'-P energy: -52.427 tors. eta vs tors. theta energy: -91.635 Dist. restrs. and SS energy: 3.087 (S_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: 245 Temperature: 1.250000 Total energy: -1102.179020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.179020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.132354 (E_RNA) where: Base-Base interactions energy: -771.859 where: short stacking energy: -333.171 Base-Backbone interact. energy: 1.527 local terms energy: -333.800040 where: bonds (distance) C4'-P energy: -53.426 bonds (distance) P-C4' energy: -69.485 flat angles C4'-P-C4' energy: -70.677 flat angles P-C4'-P energy: -47.386 tors. eta vs tors. theta energy: -92.827 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -959.880038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.880038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.331033 (E_RNA) where: Base-Base interactions energy: -682.771 where: short stacking energy: -278.654 Base-Backbone interact. energy: -0.355 local terms energy: -279.205206 where: bonds (distance) C4'-P energy: -67.994 bonds (distance) P-C4' energy: -52.884 flat angles C4'-P-C4' energy: -58.824 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -65.728 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -960.213389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.213389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.051086 (E_RNA) where: Base-Base interactions energy: -664.495 where: short stacking energy: -265.915 Base-Backbone interact. energy: -0.219 local terms energy: -296.336204 where: bonds (distance) C4'-P energy: -59.772 bonds (distance) P-C4' energy: -75.459 flat angles C4'-P-C4' energy: -62.356 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -62.525 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1447.428707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.428707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.839456 (E_RNA) where: Base-Base interactions energy: -1004.453 where: short stacking energy: -446.036 Base-Backbone interact. energy: -1.903 local terms energy: -441.483972 where: bonds (distance) C4'-P energy: -77.570 bonds (distance) P-C4' energy: -82.699 flat angles C4'-P-C4' energy: -90.686 flat angles P-C4'-P energy: -57.548 tors. eta vs tors. theta energy: -132.981 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. 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: -1420.049819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.049819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.388668 (E_RNA) where: Base-Base interactions energy: -990.668 where: short stacking energy: -426.141 Base-Backbone interact. energy: -1.681 local terms energy: -428.039769 where: bonds (distance) C4'-P energy: -73.363 bonds (distance) P-C4' energy: -81.624 flat angles C4'-P-C4' energy: -87.432 flat angles P-C4'-P energy: -59.274 tors. eta vs tors. theta energy: -126.346 Dist. restrs. and SS energy: 0.339 (S_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: 246 Temperature: 1.000000 Total energy: -1345.925752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.925752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.924600 (E_RNA) where: Base-Base interactions energy: -958.302 where: short stacking energy: -415.178 Base-Backbone interact. energy: -0.619 local terms energy: -392.003969 where: bonds (distance) C4'-P energy: -66.379 bonds (distance) P-C4' energy: -62.846 flat angles C4'-P-C4' energy: -87.186 flat angles P-C4'-P energy: -51.662 tors. eta vs tors. theta energy: -123.931 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1347.076749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.076749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.602093 (E_RNA) where: Base-Base interactions energy: -942.163 where: short stacking energy: -420.134 Base-Backbone interact. energy: -1.396 local terms energy: -404.042889 where: bonds (distance) C4'-P energy: -67.904 bonds (distance) P-C4' energy: -71.366 flat angles C4'-P-C4' energy: -89.605 flat angles P-C4'-P energy: -50.325 tors. eta vs tors. theta energy: -124.842 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1278.616478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.616478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.565946 (E_RNA) where: Base-Base interactions energy: -894.132 where: short stacking energy: -376.211 Base-Backbone interact. energy: -1.581 local terms energy: -383.853275 where: bonds (distance) C4'-P energy: -60.151 bonds (distance) P-C4' energy: -68.483 flat angles C4'-P-C4' energy: -79.699 flat angles P-C4'-P energy: -58.277 tors. eta vs tors. theta energy: -117.242 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1175.576452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.576452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.602060 (E_RNA) where: Base-Base interactions energy: -841.162 where: short stacking energy: -346.007 Base-Backbone interact. energy: 0.309 local terms energy: -340.749459 where: bonds (distance) C4'-P energy: -55.756 bonds (distance) P-C4' energy: -66.563 flat angles C4'-P-C4' energy: -71.303 flat angles P-C4'-P energy: -54.375 tors. eta vs tors. theta energy: -92.753 Dist. restrs. and SS energy: 6.026 (S_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: 246 Temperature: 1.200000 Total energy: -1133.349300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.349300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.744652 (E_RNA) where: Base-Base interactions energy: -801.012 where: short stacking energy: -334.159 Base-Backbone interact. energy: -0.230 local terms energy: -335.502831 where: bonds (distance) C4'-P energy: -63.755 bonds (distance) P-C4' energy: -70.879 flat angles C4'-P-C4' energy: -76.106 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -88.092 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1098.293580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.293580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.305747 (E_RNA) where: Base-Base interactions energy: -786.301 where: short stacking energy: -342.310 Base-Backbone interact. energy: 2.389 local terms energy: -316.393535 where: bonds (distance) C4'-P energy: -59.788 bonds (distance) P-C4' energy: -52.039 flat angles C4'-P-C4' energy: -56.516 flat angles P-C4'-P energy: -51.870 tors. eta vs tors. theta energy: -96.180 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1019.998167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.998167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.512352 (E_RNA) where: Base-Base interactions energy: -722.829 where: short stacking energy: -290.702 Base-Backbone interact. energy: -1.174 local terms energy: -297.509933 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -70.515 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -80.831 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. 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: -947.648105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.648105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.658327 (E_RNA) where: Base-Base interactions energy: -670.096 where: short stacking energy: -264.402 Base-Backbone interact. energy: 1.995 local terms energy: -284.557526 where: bonds (distance) C4'-P energy: -70.615 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -58.303 flat angles P-C4'-P energy: -41.676 tors. eta vs tors. theta energy: -63.246 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1444.575797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.575797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.007697 (E_RNA) where: Base-Base interactions energy: -1008.621 where: short stacking energy: -443.333 Base-Backbone interact. energy: 2.155 local terms energy: -438.541364 where: bonds (distance) C4'-P energy: -74.852 bonds (distance) P-C4' energy: -75.184 flat angles C4'-P-C4' energy: -92.738 flat angles P-C4'-P energy: -65.673 tors. eta vs tors. theta energy: -130.094 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1375.945601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.945601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.854967 (E_RNA) where: Base-Base interactions energy: -969.060 where: short stacking energy: -407.473 Base-Backbone interact. energy: -1.901 local terms energy: -407.893325 where: bonds (distance) C4'-P energy: -80.111 bonds (distance) P-C4' energy: -70.082 flat angles C4'-P-C4' energy: -76.417 flat angles P-C4'-P energy: -59.495 tors. eta vs tors. theta energy: -121.787 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1393.151236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.151236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.398107 (E_RNA) where: Base-Base interactions energy: -993.049 where: short stacking energy: -419.868 Base-Backbone interact. energy: -1.143 local terms energy: -399.206225 where: bonds (distance) C4'-P energy: -69.292 bonds (distance) P-C4' energy: -70.264 flat angles C4'-P-C4' energy: -85.469 flat angles P-C4'-P energy: -52.955 tors. eta vs tors. theta energy: -121.225 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1350.913740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.913740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.826805 (E_RNA) where: Base-Base interactions energy: -951.459 where: short stacking energy: -432.274 Base-Backbone interact. energy: -0.932 local terms energy: -399.435238 where: bonds (distance) C4'-P energy: -70.875 bonds (distance) P-C4' energy: -66.981 flat angles C4'-P-C4' energy: -90.082 flat angles P-C4'-P energy: -49.487 tors. eta vs tors. theta energy: -122.010 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1308.598040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.598040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.219003 (E_RNA) where: Base-Base interactions energy: -935.906 where: short stacking energy: -399.288 Base-Backbone interact. energy: -1.418 local terms energy: -371.895419 where: bonds (distance) C4'-P energy: -62.166 bonds (distance) P-C4' energy: -65.810 flat angles C4'-P-C4' energy: -79.481 flat angles P-C4'-P energy: -41.707 tors. eta vs tors. theta energy: -122.731 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1153.359112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.359112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.388020 (E_RNA) where: Base-Base interactions energy: -819.161 where: short stacking energy: -331.293 Base-Backbone interact. energy: -2.693 local terms energy: -338.534648 where: bonds (distance) C4'-P energy: -71.920 bonds (distance) P-C4' energy: -61.507 flat angles C4'-P-C4' energy: -80.457 flat angles P-C4'-P energy: -43.008 tors. eta vs tors. theta energy: -81.641 Dist. restrs. and SS energy: 7.029 (S_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: 247 Temperature: 1.200000 Total energy: -1136.642680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.642680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.890451 (E_RNA) where: Base-Base interactions energy: -809.703 where: short stacking energy: -320.521 Base-Backbone interact. energy: 0.478 local terms energy: -330.666045 where: bonds (distance) C4'-P energy: -55.192 bonds (distance) P-C4' energy: -61.325 flat angles C4'-P-C4' energy: -72.518 flat angles P-C4'-P energy: -57.673 tors. eta vs tors. theta energy: -83.958 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1044.488928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.488928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.573149 (E_RNA) where: Base-Base interactions energy: -747.687 where: short stacking energy: -304.005 Base-Backbone interact. energy: 0.799 local terms energy: -298.684659 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -66.203 flat angles C4'-P-C4' energy: -68.715 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -72.571 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1035.656409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.656409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.322225 (E_RNA) where: Base-Base interactions energy: -754.061 where: short stacking energy: -307.783 Base-Backbone interact. energy: -0.701 local terms energy: -281.560789 where: bonds (distance) C4'-P energy: -58.356 bonds (distance) P-C4' energy: -58.482 flat angles C4'-P-C4' energy: -71.020 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -71.090 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. 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: -992.388950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.388950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.026757 (E_RNA) where: Base-Base interactions energy: -705.697 where: short stacking energy: -300.818 Base-Backbone interact. energy: -0.658 local terms energy: -291.671848 where: bonds (distance) C4'-P energy: -51.257 bonds (distance) P-C4' energy: -57.679 flat angles C4'-P-C4' energy: -80.153 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -70.332 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1450.233679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.233679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.897479 (E_RNA) where: Base-Base interactions energy: -1008.701 where: short stacking energy: -444.732 Base-Backbone interact. energy: 0.481 local terms energy: -442.677180 where: bonds (distance) C4'-P energy: -76.334 bonds (distance) P-C4' energy: -74.780 flat angles C4'-P-C4' energy: -93.897 flat angles P-C4'-P energy: -62.971 tors. eta vs tors. theta energy: -134.695 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1392.025764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.025764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.817581 (E_RNA) where: Base-Base interactions energy: -980.657 where: short stacking energy: -411.970 Base-Backbone interact. energy: -0.681 local terms energy: -414.480164 where: bonds (distance) C4'-P energy: -81.067 bonds (distance) P-C4' energy: -71.829 flat angles C4'-P-C4' energy: -83.460 flat angles P-C4'-P energy: -52.019 tors. eta vs tors. theta energy: -126.106 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1373.663486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.663486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.062330 (E_RNA) where: Base-Base interactions energy: -978.738 where: short stacking energy: -418.479 Base-Backbone interact. energy: 1.121 local terms energy: -396.445037 where: bonds (distance) C4'-P energy: -72.186 bonds (distance) P-C4' energy: -58.735 flat angles C4'-P-C4' energy: -86.404 flat angles P-C4'-P energy: -53.788 tors. eta vs tors. theta energy: -125.332 Dist. restrs. and SS energy: 0.399 (S_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: 248 Temperature: 1.050000 Total energy: -1382.184649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.184649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.656280 (E_RNA) where: Base-Base interactions energy: -983.093 where: short stacking energy: -417.763 Base-Backbone interact. energy: -1.585 local terms energy: -399.978208 where: bonds (distance) C4'-P energy: -68.763 bonds (distance) P-C4' energy: -64.046 flat angles C4'-P-C4' energy: -84.506 flat angles P-C4'-P energy: -60.706 tors. eta vs tors. theta energy: -121.957 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1324.046700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.046700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.466693 (E_RNA) where: Base-Base interactions energy: -946.392 where: short stacking energy: -392.596 Base-Backbone interact. energy: 0.649 local terms energy: -378.724230 where: bonds (distance) C4'-P energy: -55.586 bonds (distance) P-C4' energy: -74.888 flat angles C4'-P-C4' energy: -78.081 flat angles P-C4'-P energy: -59.280 tors. eta vs tors. theta energy: -110.889 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1156.671500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.671500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.723817 (E_RNA) where: Base-Base interactions energy: -814.011 where: short stacking energy: -340.394 Base-Backbone interact. energy: 1.867 local terms energy: -345.579939 where: bonds (distance) C4'-P energy: -67.880 bonds (distance) P-C4' energy: -73.410 flat angles C4'-P-C4' energy: -70.518 flat angles P-C4'-P energy: -39.604 tors. eta vs tors. theta energy: -94.169 Dist. restrs. and SS energy: 1.052 (S_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: 248 Temperature: 1.200000 Total energy: -1155.948852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.948852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.217230 (E_RNA) where: Base-Base interactions energy: -800.797 where: short stacking energy: -336.458 Base-Backbone interact. energy: 3.346 local terms energy: -361.766037 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -77.480 flat angles C4'-P-C4' energy: -75.237 flat angles P-C4'-P energy: -56.078 tors. eta vs tors. theta energy: -95.731 Dist. restrs. and SS energy: 3.268 (S_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: 248 Temperature: 1.250000 Total energy: -1028.020308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.020308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.575952 (E_RNA) where: Base-Base interactions energy: -721.002 where: short stacking energy: -286.564 Base-Backbone interact. energy: -1.613 local terms energy: -307.961075 where: bonds (distance) C4'-P energy: -74.067 bonds (distance) P-C4' energy: -70.799 flat angles C4'-P-C4' energy: -65.135 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -71.036 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1046.774178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.774178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.363506 (E_RNA) where: Base-Base interactions energy: -748.677 where: short stacking energy: -314.342 Base-Backbone interact. energy: -1.292 local terms energy: -298.394235 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -57.063 flat angles C4'-P-C4' energy: -70.519 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -81.539 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -947.603045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.603045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.447360 (E_RNA) where: Base-Base interactions energy: -656.507 where: short stacking energy: -284.297 Base-Backbone interact. energy: -1.939 local terms energy: -292.001550 where: bonds (distance) C4'-P energy: -54.732 bonds (distance) P-C4' energy: -57.124 flat angles C4'-P-C4' energy: -62.737 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -74.404 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1457.702361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.702361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.985271 (E_RNA) where: Base-Base interactions energy: -1007.916 where: short stacking energy: -443.204 Base-Backbone interact. energy: -1.668 local terms energy: -448.401644 where: bonds (distance) C4'-P energy: -78.804 bonds (distance) P-C4' energy: -76.408 flat angles C4'-P-C4' energy: -94.927 flat angles P-C4'-P energy: -65.288 tors. eta vs tors. theta energy: -132.974 Dist. restrs. and SS energy: 0.283 (S_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: 249 Temperature: 0.950000 Total energy: -1400.940115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.940115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.516436 (E_RNA) where: Base-Base interactions energy: -990.545 where: short stacking energy: -428.929 Base-Backbone interact. energy: -1.877 local terms energy: -409.094427 where: bonds (distance) C4'-P energy: -62.923 bonds (distance) P-C4' energy: -76.972 flat angles C4'-P-C4' energy: -86.605 flat angles P-C4'-P energy: -57.642 tors. eta vs tors. theta energy: -124.954 Dist. restrs. and SS energy: 0.576 (S_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: 249 Temperature: 1.000000 Total energy: -1370.663956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.663956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.456857 (E_RNA) where: Base-Base interactions energy: -969.941 where: short stacking energy: -422.422 Base-Backbone interact. energy: -0.327 local terms energy: -404.189379 where: bonds (distance) C4'-P energy: -68.094 bonds (distance) P-C4' energy: -73.508 flat angles C4'-P-C4' energy: -88.209 flat angles P-C4'-P energy: -48.980 tors. eta vs tors. theta energy: -125.398 Dist. restrs. and SS energy: 3.793 (S_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: 249 Temperature: 1.050000 Total energy: -1377.453714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.453714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.463156 (E_RNA) where: Base-Base interactions energy: -971.580 where: short stacking energy: -417.317 Base-Backbone interact. energy: 3.888 local terms energy: -411.771416 where: bonds (distance) C4'-P energy: -71.659 bonds (distance) P-C4' energy: -83.395 flat angles C4'-P-C4' energy: -78.592 flat angles P-C4'-P energy: -52.890 tors. eta vs tors. theta energy: -125.235 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1315.141649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.141649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.562434 (E_RNA) where: Base-Base interactions energy: -933.096 where: short stacking energy: -394.894 Base-Backbone interact. energy: -1.559 local terms energy: -380.907164 where: bonds (distance) C4'-P energy: -64.708 bonds (distance) P-C4' energy: -68.964 flat angles C4'-P-C4' energy: -81.125 flat angles P-C4'-P energy: -50.912 tors. eta vs tors. theta energy: -115.198 Dist. restrs. and SS energy: 0.421 (S_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: 249 Temperature: 1.150000 Total energy: -1205.288859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.288859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.345299 (E_RNA) where: Base-Base interactions energy: -857.408 where: short stacking energy: -368.384 Base-Backbone interact. energy: -0.889 local terms energy: -349.048322 where: bonds (distance) C4'-P energy: -61.380 bonds (distance) P-C4' energy: -67.696 flat angles C4'-P-C4' energy: -74.773 flat angles P-C4'-P energy: -50.786 tors. eta vs tors. theta energy: -94.413 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1153.911927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.911927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.512058 (E_RNA) where: Base-Base interactions energy: -811.465 where: short stacking energy: -349.153 Base-Backbone interact. energy: -5.270 local terms energy: -339.776833 where: bonds (distance) C4'-P energy: -58.308 bonds (distance) P-C4' energy: -76.254 flat angles C4'-P-C4' energy: -74.005 flat angles P-C4'-P energy: -40.763 tors. eta vs tors. theta energy: -90.447 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. 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: -1065.782231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.782231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.364926 (E_RNA) where: Base-Base interactions energy: -759.909 where: short stacking energy: -296.588 Base-Backbone interact. energy: -1.158 local terms energy: -307.297809 where: bonds (distance) C4'-P energy: -57.538 bonds (distance) P-C4' energy: -73.522 flat angles C4'-P-C4' energy: -59.638 flat angles P-C4'-P energy: -39.428 tors. eta vs tors. theta energy: -77.171 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1004.126308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.126308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.134873 (E_RNA) where: Base-Base interactions energy: -698.549 where: short stacking energy: -284.016 Base-Backbone interact. energy: 0.234 local terms energy: -307.819675 where: bonds (distance) C4'-P energy: -67.745 bonds (distance) P-C4' energy: -71.927 flat angles C4'-P-C4' energy: -65.443 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -65.918 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -995.562769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.562769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.153686 (E_RNA) where: Base-Base interactions energy: -712.621 where: short stacking energy: -299.383 Base-Backbone interact. energy: -1.266 local terms energy: -285.267278 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -67.337 flat angles C4'-P-C4' energy: -63.810 flat angles P-C4'-P energy: -45.757 tors. eta vs tors. theta energy: -71.840 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1453.360578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.360578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.776891 (E_RNA) where: Base-Base interactions energy: -1043.741 where: short stacking energy: -467.533 Base-Backbone interact. energy: 0.796 local terms energy: -410.832378 where: bonds (distance) C4'-P energy: -65.204 bonds (distance) P-C4' energy: -72.811 flat angles C4'-P-C4' energy: -84.038 flat angles P-C4'-P energy: -57.399 tors. eta vs tors. theta energy: -131.380 Dist. restrs. and SS energy: 0.416 (S_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: 250 Temperature: 0.950000 Total energy: -1425.540727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.540727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.957001 (E_RNA) where: Base-Base interactions energy: -1012.183 where: short stacking energy: -429.102 Base-Backbone interact. energy: -1.244 local terms energy: -412.529477 where: bonds (distance) C4'-P energy: -70.052 bonds (distance) P-C4' energy: -81.434 flat angles C4'-P-C4' energy: -88.645 flat angles P-C4'-P energy: -51.535 tors. eta vs tors. theta energy: -120.864 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1388.179898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.179898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.889441 (E_RNA) where: Base-Base interactions energy: -984.894 where: short stacking energy: -418.050 Base-Backbone interact. energy: -0.274 local terms energy: -404.721056 where: bonds (distance) C4'-P energy: -60.184 bonds (distance) P-C4' energy: -64.758 flat angles C4'-P-C4' energy: -90.921 flat angles P-C4'-P energy: -64.684 tors. eta vs tors. theta energy: -124.173 Dist. restrs. and SS energy: 1.710 (S_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: 250 Temperature: 1.050000 Total energy: -1353.324466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.324466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.948363 (E_RNA) where: Base-Base interactions energy: -966.821 where: short stacking energy: -420.376 Base-Backbone interact. energy: -0.584 local terms energy: -391.543252 where: bonds (distance) C4'-P energy: -61.248 bonds (distance) P-C4' energy: -66.942 flat angles C4'-P-C4' energy: -81.271 flat angles P-C4'-P energy: -56.447 tors. eta vs tors. theta energy: -125.635 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1311.136337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.136337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.906005 (E_RNA) where: Base-Base interactions energy: -942.046 where: short stacking energy: -391.167 Base-Backbone interact. energy: 2.923 local terms energy: -372.783324 where: bonds (distance) C4'-P energy: -65.703 bonds (distance) P-C4' energy: -73.894 flat angles C4'-P-C4' energy: -75.261 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -116.130 Dist. restrs. and SS energy: 0.770 (S_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: 250 Temperature: 1.150000 Total energy: -1188.607599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.607599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.207842 (E_RNA) where: Base-Base interactions energy: -828.909 where: short stacking energy: -347.393 Base-Backbone interact. energy: 1.152 local terms energy: -363.450274 where: bonds (distance) C4'-P energy: -59.447 bonds (distance) P-C4' energy: -72.717 flat angles C4'-P-C4' energy: -72.708 flat angles P-C4'-P energy: -58.428 tors. eta vs tors. theta energy: -100.151 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1169.816787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.816787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.966931 (E_RNA) where: Base-Base interactions energy: -844.952 where: short stacking energy: -367.579 Base-Backbone interact. energy: -0.004 local terms energy: -326.010242 where: bonds (distance) C4'-P energy: -63.314 bonds (distance) P-C4' energy: -61.991 flat angles C4'-P-C4' energy: -59.998 flat angles P-C4'-P energy: -45.951 tors. eta vs tors. theta energy: -94.757 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1108.196283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.196283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.982140 (E_RNA) where: Base-Base interactions energy: -776.856 where: short stacking energy: -315.256 Base-Backbone interact. energy: -2.126 local terms energy: -334.999564 where: bonds (distance) C4'-P energy: -71.304 bonds (distance) P-C4' energy: -65.686 flat angles C4'-P-C4' energy: -71.590 flat angles P-C4'-P energy: -45.189 tors. eta vs tors. theta energy: -81.232 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. 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: -1035.048394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.048394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.959581 (E_RNA) where: Base-Base interactions energy: -735.376 where: short stacking energy: -302.926 Base-Backbone interact. energy: 1.479 local terms energy: -303.062041 where: bonds (distance) C4'-P energy: -60.795 bonds (distance) P-C4' energy: -64.613 flat angles C4'-P-C4' energy: -64.483 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -77.185 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -952.678266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.678266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.886719 (E_RNA) where: Base-Base interactions energy: -671.147 where: short stacking energy: -278.065 Base-Backbone interact. energy: 4.373 local terms energy: -290.112696 where: bonds (distance) C4'-P energy: -55.546 bonds (distance) P-C4' energy: -64.473 flat angles C4'-P-C4' energy: -69.460 flat angles P-C4'-P energy: -44.425 tors. eta vs tors. theta energy: -56.209 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1449.365706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.365706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.599919 (E_RNA) where: Base-Base interactions energy: -1023.756 where: short stacking energy: -449.568 Base-Backbone interact. energy: 0.519 local terms energy: -426.363608 where: bonds (distance) C4'-P energy: -68.684 bonds (distance) P-C4' energy: -69.807 flat angles C4'-P-C4' energy: -99.548 flat angles P-C4'-P energy: -60.484 tors. eta vs tors. theta energy: -127.841 Dist. restrs. and SS energy: 0.234 (S_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: 251 Temperature: 0.950000 Total energy: -1417.285486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.285486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.662756 (E_RNA) where: Base-Base interactions energy: -994.715 where: short stacking energy: -419.723 Base-Backbone interact. energy: 1.181 local terms energy: -424.128964 where: bonds (distance) C4'-P energy: -67.807 bonds (distance) P-C4' energy: -80.919 flat angles C4'-P-C4' energy: -88.704 flat angles P-C4'-P energy: -66.220 tors. eta vs tors. theta energy: -120.479 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1407.132328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.132328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.486026 (E_RNA) where: Base-Base interactions energy: -1017.360 where: short stacking energy: -446.522 Base-Backbone interact. energy: 2.836 local terms energy: -393.962530 where: bonds (distance) C4'-P energy: -67.913 bonds (distance) P-C4' energy: -70.447 flat angles C4'-P-C4' energy: -78.282 flat angles P-C4'-P energy: -51.156 tors. eta vs tors. theta energy: -126.164 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. 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: -1337.814693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.814693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.156157 (E_RNA) where: Base-Base interactions energy: -935.104 where: short stacking energy: -404.420 Base-Backbone interact. energy: -0.238 local terms energy: -402.814109 where: bonds (distance) C4'-P energy: -82.523 bonds (distance) P-C4' energy: -62.396 flat angles C4'-P-C4' energy: -82.363 flat angles P-C4'-P energy: -63.730 tors. eta vs tors. theta energy: -111.801 Dist. restrs. and SS energy: 0.341 (S_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: -1345.137884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.137884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.530328 (E_RNA) where: Base-Base interactions energy: -950.744 where: short stacking energy: -402.768 Base-Backbone interact. energy: -0.509 local terms energy: -398.277687 where: bonds (distance) C4'-P energy: -72.930 bonds (distance) P-C4' energy: -73.502 flat angles C4'-P-C4' energy: -79.828 flat angles P-C4'-P energy: -57.029 tors. eta vs tors. theta energy: -114.989 Dist. restrs. and SS energy: 4.392 (S_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: 251 Temperature: 1.150000 Total energy: -1230.265007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.265007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.762223 (E_RNA) where: Base-Base interactions energy: -865.521 where: short stacking energy: -358.402 Base-Backbone interact. energy: -0.323 local terms energy: -366.917880 where: bonds (distance) C4'-P energy: -67.588 bonds (distance) P-C4' energy: -70.312 flat angles C4'-P-C4' energy: -78.250 flat angles P-C4'-P energy: -52.428 tors. eta vs tors. theta energy: -98.341 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1185.113353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.113353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.523449 (E_RNA) where: Base-Base interactions energy: -851.901 where: short stacking energy: -350.325 Base-Backbone interact. energy: -1.774 local terms energy: -331.848164 where: bonds (distance) C4'-P energy: -61.844 bonds (distance) P-C4' energy: -59.056 flat angles C4'-P-C4' energy: -74.771 flat angles P-C4'-P energy: -50.157 tors. eta vs tors. theta energy: -86.020 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1088.730407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.730407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.673716 (E_RNA) where: Base-Base interactions energy: -766.965 where: short stacking energy: -317.441 Base-Backbone interact. energy: -0.296 local terms energy: -326.412858 where: bonds (distance) C4'-P energy: -65.907 bonds (distance) P-C4' energy: -72.084 flat angles C4'-P-C4' energy: -61.749 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -89.353 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1086.406898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.406898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.430737 (E_RNA) where: Base-Base interactions energy: -762.635 where: short stacking energy: -315.770 Base-Backbone interact. energy: 0.745 local terms energy: -327.541157 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -67.923 flat angles C4'-P-C4' energy: -76.225 flat angles P-C4'-P energy: -51.681 tors. eta vs tors. theta energy: -80.732 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -950.115752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.115752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.246910 (E_RNA) where: Base-Base interactions energy: -660.932 where: short stacking energy: -252.462 Base-Backbone interact. energy: 4.289 local terms energy: -296.604440 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -74.975 flat angles C4'-P-C4' energy: -57.927 flat angles P-C4'-P energy: -44.595 tors. eta vs tors. theta energy: -72.508 Dist. restrs. and SS energy: 3.131 (S_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: 252 Temperature: 0.900000 Total energy: -1431.840686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.840686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.469117 (E_RNA) where: Base-Base interactions energy: -1010.168 where: short stacking energy: -426.325 Base-Backbone interact. energy: -3.290 local terms energy: -419.010861 where: bonds (distance) C4'-P energy: -76.194 bonds (distance) P-C4' energy: -72.726 flat angles C4'-P-C4' energy: -82.859 flat angles P-C4'-P energy: -63.837 tors. eta vs tors. theta energy: -123.396 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1413.951680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.951680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.402610 (E_RNA) where: Base-Base interactions energy: -1001.686 where: short stacking energy: -425.894 Base-Backbone interact. energy: -2.389 local terms energy: -410.327961 where: bonds (distance) C4'-P energy: -64.876 bonds (distance) P-C4' energy: -68.991 flat angles C4'-P-C4' energy: -90.618 flat angles P-C4'-P energy: -57.222 tors. eta vs tors. theta energy: -128.621 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1390.755800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.755800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.233591 (E_RNA) where: Base-Base interactions energy: -978.971 where: short stacking energy: -425.939 Base-Backbone interact. energy: 0.938 local terms energy: -413.200342 where: bonds (distance) C4'-P energy: -71.540 bonds (distance) P-C4' energy: -75.861 flat angles C4'-P-C4' energy: -86.010 flat angles P-C4'-P energy: -51.823 tors. eta vs tors. theta energy: -127.966 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. 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: -1356.450966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.450966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.343928 (E_RNA) where: Base-Base interactions energy: -966.345 where: short stacking energy: -381.103 Base-Backbone interact. energy: -2.932 local terms energy: -388.066309 where: bonds (distance) C4'-P energy: -69.862 bonds (distance) P-C4' energy: -62.201 flat angles C4'-P-C4' energy: -89.575 flat angles P-C4'-P energy: -57.077 tors. eta vs tors. theta energy: -109.353 Dist. restrs. and SS energy: 0.893 (S_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: 252 Temperature: 1.100000 Total energy: -1333.117975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.117975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.362593 (E_RNA) where: Base-Base interactions energy: -952.229 where: short stacking energy: -408.324 Base-Backbone interact. energy: 2.331 local terms energy: -387.464025 where: bonds (distance) C4'-P energy: -74.964 bonds (distance) P-C4' energy: -65.505 flat angles C4'-P-C4' energy: -65.214 flat angles P-C4'-P energy: -57.391 tors. eta vs tors. theta energy: -124.390 Dist. restrs. and SS energy: 4.245 (S_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: 252 Temperature: 1.150000 Total energy: -1222.205572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.205572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.797167 (E_RNA) where: Base-Base interactions energy: -871.627 where: short stacking energy: -360.639 Base-Backbone interact. energy: -0.405 local terms energy: -352.765025 where: bonds (distance) C4'-P energy: -67.298 bonds (distance) P-C4' energy: -65.789 flat angles C4'-P-C4' energy: -78.284 flat angles P-C4'-P energy: -48.233 tors. eta vs tors. theta energy: -93.162 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1205.076181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.076181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.597817 (E_RNA) where: Base-Base interactions energy: -861.628 where: short stacking energy: -366.423 Base-Backbone interact. energy: -1.035 local terms energy: -342.935277 where: bonds (distance) C4'-P energy: -56.571 bonds (distance) P-C4' energy: -60.683 flat angles C4'-P-C4' energy: -80.340 flat angles P-C4'-P energy: -43.114 tors. eta vs tors. theta energy: -102.228 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1113.994791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.994791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.932639 (E_RNA) where: Base-Base interactions energy: -818.554 where: short stacking energy: -317.030 Base-Backbone interact. energy: 4.916 local terms energy: -302.294355 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -62.521 flat angles C4'-P-C4' energy: -69.110 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -78.104 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1087.658873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.658873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.498668 (E_RNA) where: Base-Base interactions energy: -775.402 where: short stacking energy: -318.218 Base-Backbone interact. energy: 1.823 local terms energy: -318.919266 where: bonds (distance) C4'-P energy: -56.797 bonds (distance) P-C4' energy: -72.830 flat angles C4'-P-C4' energy: -58.118 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -88.815 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -899.913841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.913841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.664960 (E_RNA) where: Base-Base interactions energy: -627.179 where: short stacking energy: -250.957 Base-Backbone interact. energy: -0.905 local terms energy: -273.581001 where: bonds (distance) C4'-P energy: -55.250 bonds (distance) P-C4' energy: -60.119 flat angles C4'-P-C4' energy: -59.784 flat angles P-C4'-P energy: -41.417 tors. eta vs tors. theta energy: -57.011 Dist. restrs. and SS energy: 1.751 (S_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: 253 Temperature: 0.900000 Total energy: -1435.326092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.326092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.585359 (E_RNA) where: Base-Base interactions energy: -993.383 where: short stacking energy: -422.322 Base-Backbone interact. energy: -1.061 local terms energy: -441.141854 where: bonds (distance) C4'-P energy: -70.761 bonds (distance) P-C4' energy: -86.009 flat angles C4'-P-C4' energy: -91.581 flat angles P-C4'-P energy: -69.411 tors. eta vs tors. theta energy: -123.380 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1406.424907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.424907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.181462 (E_RNA) where: Base-Base interactions energy: -982.140 where: short stacking energy: -430.936 Base-Backbone interact. energy: 0.604 local terms energy: -425.645408 where: bonds (distance) C4'-P energy: -75.560 bonds (distance) P-C4' energy: -77.755 flat angles C4'-P-C4' energy: -90.345 flat angles P-C4'-P energy: -52.521 tors. eta vs tors. theta energy: -129.465 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1416.526548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.526548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.015377 (E_RNA) where: Base-Base interactions energy: -1004.904 where: short stacking energy: -442.088 Base-Backbone interact. energy: -1.136 local terms energy: -410.975240 where: bonds (distance) C4'-P energy: -67.616 bonds (distance) P-C4' energy: -68.324 flat angles C4'-P-C4' energy: -84.608 flat angles P-C4'-P energy: -62.452 tors. eta vs tors. theta energy: -127.976 Dist. restrs. and SS energy: 0.489 (S_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: 253 Temperature: 1.050000 Total energy: -1355.768922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.768922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.477007 (E_RNA) where: Base-Base interactions energy: -966.197 where: short stacking energy: -417.810 Base-Backbone interact. energy: 0.697 local terms energy: -393.977061 where: bonds (distance) C4'-P energy: -71.068 bonds (distance) P-C4' energy: -71.960 flat angles C4'-P-C4' energy: -76.582 flat angles P-C4'-P energy: -50.128 tors. eta vs tors. theta energy: -124.240 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1318.804530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.804530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.590862 (E_RNA) where: Base-Base interactions energy: -943.061 where: short stacking energy: -388.671 Base-Backbone interact. energy: -0.727 local terms energy: -375.802862 where: bonds (distance) C4'-P energy: -68.038 bonds (distance) P-C4' energy: -65.002 flat angles C4'-P-C4' energy: -80.136 flat angles P-C4'-P energy: -51.817 tors. eta vs tors. theta energy: -110.809 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1231.059412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.059412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.556990 (E_RNA) where: Base-Base interactions energy: -882.187 where: short stacking energy: -378.311 Base-Backbone interact. energy: 0.058 local terms energy: -349.427226 where: bonds (distance) C4'-P energy: -53.150 bonds (distance) P-C4' energy: -67.561 flat angles C4'-P-C4' energy: -79.366 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -112.047 Dist. restrs. and SS energy: 0.498 (S_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: 253 Temperature: 1.200000 Total energy: -1189.225829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.225829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.644122 (E_RNA) where: Base-Base interactions energy: -851.600 where: short stacking energy: -343.914 Base-Backbone interact. energy: 0.995 local terms energy: -342.038947 where: bonds (distance) C4'-P energy: -52.118 bonds (distance) P-C4' energy: -65.925 flat angles C4'-P-C4' energy: -78.661 flat angles P-C4'-P energy: -51.980 tors. eta vs tors. theta energy: -93.355 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1127.868553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.868553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.070461 (E_RNA) where: Base-Base interactions energy: -819.411 where: short stacking energy: -331.731 Base-Backbone interact. energy: 4.999 local terms energy: -315.658295 where: bonds (distance) C4'-P energy: -55.379 bonds (distance) P-C4' energy: -59.939 flat angles C4'-P-C4' energy: -66.723 flat angles P-C4'-P energy: -47.658 tors. eta vs tors. theta energy: -85.960 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1076.560686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.560686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.389174 (E_RNA) where: Base-Base interactions energy: -752.532 where: short stacking energy: -296.268 Base-Backbone interact. energy: -1.534 local terms energy: -327.322609 where: bonds (distance) C4'-P energy: -68.956 bonds (distance) P-C4' energy: -66.300 flat angles C4'-P-C4' energy: -71.191 flat angles P-C4'-P energy: -47.174 tors. eta vs tors. theta energy: -73.702 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -923.912947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.912947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.110342 (E_RNA) where: Base-Base interactions energy: -627.838 where: short stacking energy: -256.040 Base-Backbone interact. energy: 1.302 local terms energy: -304.574769 where: bonds (distance) C4'-P energy: -68.240 bonds (distance) P-C4' energy: -62.948 flat angles C4'-P-C4' energy: -69.471 flat angles P-C4'-P energy: -45.386 tors. eta vs tors. theta energy: -58.529 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1443.937419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.937419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.581017 (E_RNA) where: Base-Base interactions energy: -1011.926 where: short stacking energy: -444.212 Base-Backbone interact. energy: 1.932 local terms energy: -434.586812 where: bonds (distance) C4'-P energy: -74.869 bonds (distance) P-C4' energy: -77.984 flat angles C4'-P-C4' energy: -89.350 flat angles P-C4'-P energy: -64.667 tors. eta vs tors. theta energy: -127.718 Dist. restrs. and SS energy: 0.644 (S_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: 254 Temperature: 0.950000 Total energy: -1400.642995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.642995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.882183 (E_RNA) where: Base-Base interactions energy: -987.027 where: short stacking energy: -419.449 Base-Backbone interact. energy: -3.003 local terms energy: -411.853066 where: bonds (distance) C4'-P energy: -68.778 bonds (distance) P-C4' energy: -78.259 flat angles C4'-P-C4' energy: -85.299 flat angles P-C4'-P energy: -58.820 tors. eta vs tors. theta energy: -120.698 Dist. restrs. and SS energy: 1.239 (S_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: 254 Temperature: 1.000000 Total energy: -1358.845906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.845906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.935168 (E_RNA) where: Base-Base interactions energy: -972.439 where: short stacking energy: -415.600 Base-Backbone interact. energy: -0.134 local terms energy: -390.361518 where: bonds (distance) C4'-P energy: -67.472 bonds (distance) P-C4' energy: -67.201 flat angles C4'-P-C4' energy: -77.437 flat angles P-C4'-P energy: -50.061 tors. eta vs tors. theta energy: -128.190 Dist. restrs. and SS energy: 4.089 (S_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: 254 Temperature: 1.050000 Total energy: -1380.623313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.623313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.201989 (E_RNA) where: Base-Base interactions energy: -976.102 where: short stacking energy: -425.995 Base-Backbone interact. energy: -0.616 local terms energy: -404.483165 where: bonds (distance) C4'-P energy: -72.933 bonds (distance) P-C4' energy: -67.389 flat angles C4'-P-C4' energy: -82.714 flat angles P-C4'-P energy: -55.795 tors. eta vs tors. theta energy: -125.651 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1314.047145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.047145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.269460 (E_RNA) where: Base-Base interactions energy: -953.080 where: short stacking energy: -374.481 Base-Backbone interact. energy: -3.319 local terms energy: -357.870215 where: bonds (distance) C4'-P energy: -61.567 bonds (distance) P-C4' energy: -55.593 flat angles C4'-P-C4' energy: -76.208 flat angles P-C4'-P energy: -51.605 tors. eta vs tors. theta energy: -112.897 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1249.721319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.721319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.189966 (E_RNA) where: Base-Base interactions energy: -880.460 where: short stacking energy: -383.181 Base-Backbone interact. energy: -1.205 local terms energy: -368.524857 where: bonds (distance) C4'-P energy: -70.353 bonds (distance) P-C4' energy: -63.308 flat angles C4'-P-C4' energy: -74.888 flat angles P-C4'-P energy: -53.922 tors. eta vs tors. theta energy: -106.053 Dist. restrs. and SS energy: 0.469 (S_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: 254 Temperature: 1.200000 Total energy: -1157.245909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.245909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.416449 (E_RNA) where: Base-Base interactions energy: -829.315 where: short stacking energy: -338.023 Base-Backbone interact. energy: 0.555 local terms energy: -330.657081 where: bonds (distance) C4'-P energy: -58.353 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -73.834 flat angles P-C4'-P energy: -58.096 tors. eta vs tors. theta energy: -86.956 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1146.755824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.755824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.590403 (E_RNA) where: Base-Base interactions energy: -836.500 where: short stacking energy: -352.210 Base-Backbone interact. energy: 3.014 local terms energy: -315.104119 where: bonds (distance) C4'-P energy: -63.726 bonds (distance) P-C4' energy: -54.789 flat angles C4'-P-C4' energy: -69.624 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -93.119 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1068.606423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.606423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.543427 (E_RNA) where: Base-Base interactions energy: -772.643 where: short stacking energy: -311.186 Base-Backbone interact. energy: -1.918 local terms energy: -296.983375 where: bonds (distance) C4'-P energy: -58.099 bonds (distance) P-C4' energy: -56.204 flat angles C4'-P-C4' energy: -67.805 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -82.239 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1019.453283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.453283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.009752 (E_RNA) where: Base-Base interactions energy: -720.176 where: short stacking energy: -285.430 Base-Backbone interact. energy: -0.836 local terms energy: -301.997464 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -62.877 flat angles C4'-P-C4' energy: -65.149 flat angles P-C4'-P energy: -51.175 tors. eta vs tors. theta energy: -73.236 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1435.498727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.498727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.675785 (E_RNA) where: Base-Base interactions energy: -1000.934 where: short stacking energy: -439.028 Base-Backbone interact. energy: -2.472 local terms energy: -432.269889 where: bonds (distance) C4'-P energy: -70.137 bonds (distance) P-C4' energy: -74.772 flat angles C4'-P-C4' energy: -94.677 flat angles P-C4'-P energy: -60.896 tors. eta vs tors. theta energy: -131.788 Dist. restrs. and SS energy: 0.177 (S_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: 255 Temperature: 0.950000 Total energy: -1398.553590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.553590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.370478 (E_RNA) where: Base-Base interactions energy: -973.690 where: short stacking energy: -418.603 Base-Backbone interact. energy: 0.298 local terms energy: -425.978312 where: bonds (distance) C4'-P energy: -73.837 bonds (distance) P-C4' energy: -73.110 flat angles C4'-P-C4' energy: -81.266 flat angles P-C4'-P energy: -68.584 tors. eta vs tors. theta energy: -129.180 Dist. restrs. and SS energy: 0.817 (S_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: 255 Temperature: 1.000000 Total energy: -1375.625098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.625098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.607438 (E_RNA) where: Base-Base interactions energy: -961.826 where: short stacking energy: -420.991 Base-Backbone interact. energy: -1.246 local terms energy: -418.534599 where: bonds (distance) C4'-P energy: -72.714 bonds (distance) P-C4' energy: -81.050 flat angles C4'-P-C4' energy: -81.804 flat angles P-C4'-P energy: -64.362 tors. eta vs tors. theta energy: -118.605 Dist. restrs. and SS energy: 5.982 (S_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: 255 Temperature: 1.050000 Total energy: -1358.747568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.747568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.895073 (E_RNA) where: Base-Base interactions energy: -973.461 where: short stacking energy: -408.813 Base-Backbone interact. energy: -1.261 local terms energy: -386.172865 where: bonds (distance) C4'-P energy: -62.778 bonds (distance) P-C4' energy: -60.355 flat angles C4'-P-C4' energy: -85.529 flat angles P-C4'-P energy: -54.462 tors. eta vs tors. theta energy: -123.048 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1323.687007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.687007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.565489 (E_RNA) where: Base-Base interactions energy: -914.464 where: short stacking energy: -389.727 Base-Backbone interact. energy: 0.282 local terms energy: -410.383858 where: bonds (distance) C4'-P energy: -72.937 bonds (distance) P-C4' energy: -72.876 flat angles C4'-P-C4' energy: -90.179 flat angles P-C4'-P energy: -62.703 tors. eta vs tors. theta energy: -111.689 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1267.945479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.945479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.384916 (E_RNA) where: Base-Base interactions energy: -924.465 where: short stacking energy: -381.784 Base-Backbone interact. energy: -1.035 local terms energy: -342.884334 where: bonds (distance) C4'-P energy: -53.029 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -81.986 flat angles P-C4'-P energy: -49.711 tors. eta vs tors. theta energy: -109.743 Dist. restrs. and SS energy: 0.439 (S_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: 255 Temperature: 1.200000 Total energy: -1144.946243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.946243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.812226 (E_RNA) where: Base-Base interactions energy: -819.487 where: short stacking energy: -328.947 Base-Backbone interact. energy: -3.349 local terms energy: -324.975461 where: bonds (distance) C4'-P energy: -56.505 bonds (distance) P-C4' energy: -58.133 flat angles C4'-P-C4' energy: -70.615 flat angles P-C4'-P energy: -51.052 tors. eta vs tors. theta energy: -88.670 Dist. restrs. and SS energy: 2.866 (S_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: 255 Temperature: 1.250000 Total energy: -1185.370507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.370507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.707575 (E_RNA) where: Base-Base interactions energy: -856.251 where: short stacking energy: -336.459 Base-Backbone interact. energy: -2.214 local terms energy: -329.242510 where: bonds (distance) C4'-P energy: -61.428 bonds (distance) P-C4' energy: -69.696 flat angles C4'-P-C4' energy: -70.420 flat angles P-C4'-P energy: -42.739 tors. eta vs tors. theta energy: -84.960 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1063.035969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.035969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.204702 (E_RNA) where: Base-Base interactions energy: -777.260 where: short stacking energy: -309.974 Base-Backbone interact. energy: -0.218 local terms energy: -286.725901 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -69.162 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -85.437 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1011.596225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.596225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.880952 (E_RNA) where: Base-Base interactions energy: -754.525 where: short stacking energy: -297.083 Base-Backbone interact. energy: -2.867 local terms energy: -257.488949 where: bonds (distance) C4'-P energy: -52.166 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -54.744 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -70.074 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1441.095208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.095208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.268769 (E_RNA) where: Base-Base interactions energy: -1001.156 where: short stacking energy: -442.371 Base-Backbone interact. energy: -3.286 local terms energy: -436.827021 where: bonds (distance) C4'-P energy: -82.482 bonds (distance) P-C4' energy: -82.795 flat angles C4'-P-C4' energy: -88.149 flat angles P-C4'-P energy: -52.456 tors. eta vs tors. theta energy: -130.944 Dist. restrs. and SS energy: 0.174 (S_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: 256 Temperature: 0.950000 Total energy: -1400.992331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.992331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.163982 (E_RNA) where: Base-Base interactions energy: -993.844 where: short stacking energy: -407.047 Base-Backbone interact. energy: -1.432 local terms energy: -405.888404 where: bonds (distance) C4'-P energy: -75.568 bonds (distance) P-C4' energy: -72.137 flat angles C4'-P-C4' energy: -87.193 flat angles P-C4'-P energy: -54.814 tors. eta vs tors. theta energy: -116.176 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1412.460025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.460025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.854718 (E_RNA) where: Base-Base interactions energy: -998.577 where: short stacking energy: -427.336 Base-Backbone interact. energy: -1.102 local terms energy: -413.175207 where: bonds (distance) C4'-P energy: -62.940 bonds (distance) P-C4' energy: -75.798 flat angles C4'-P-C4' energy: -84.831 flat angles P-C4'-P energy: -61.090 tors. eta vs tors. theta energy: -128.516 Dist. restrs. and SS energy: 0.395 (S_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: 256 Temperature: 1.050000 Total energy: -1345.206040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.206040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.800167 (E_RNA) where: Base-Base interactions energy: -949.443 where: short stacking energy: -413.615 Base-Backbone interact. energy: -1.327 local terms energy: -396.029560 where: bonds (distance) C4'-P energy: -71.006 bonds (distance) P-C4' energy: -63.277 flat angles C4'-P-C4' energy: -80.004 flat angles P-C4'-P energy: -56.820 tors. eta vs tors. theta energy: -124.922 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1331.625557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.625557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.409544 (E_RNA) where: Base-Base interactions energy: -945.016 where: short stacking energy: -411.563 Base-Backbone interact. energy: -0.314 local terms energy: -387.079091 where: bonds (distance) C4'-P energy: -70.101 bonds (distance) P-C4' energy: -58.265 flat angles C4'-P-C4' energy: -76.197 flat angles P-C4'-P energy: -55.515 tors. eta vs tors. theta energy: -127.001 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1273.661541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.661541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.980368 (E_RNA) where: Base-Base interactions energy: -887.347 where: short stacking energy: -394.477 Base-Backbone interact. energy: -0.926 local terms energy: -385.707149 where: bonds (distance) C4'-P energy: -62.908 bonds (distance) P-C4' energy: -69.583 flat angles C4'-P-C4' energy: -84.016 flat angles P-C4'-P energy: -51.711 tors. eta vs tors. theta energy: -117.489 Dist. restrs. and SS energy: 0.319 (S_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: 256 Temperature: 1.200000 Total energy: -1184.436231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.436231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.148877 (E_RNA) where: Base-Base interactions energy: -831.263 where: short stacking energy: -349.887 Base-Backbone interact. energy: 2.096 local terms energy: -358.982039 where: bonds (distance) C4'-P energy: -67.476 bonds (distance) P-C4' energy: -63.403 flat angles C4'-P-C4' energy: -80.775 flat angles P-C4'-P energy: -53.465 tors. eta vs tors. theta energy: -93.862 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1156.987401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.987401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.273958 (E_RNA) where: Base-Base interactions energy: -846.656 where: short stacking energy: -357.731 Base-Backbone interact. energy: 0.667 local terms energy: -315.284677 where: bonds (distance) C4'-P energy: -50.924 bonds (distance) P-C4' energy: -64.526 flat angles C4'-P-C4' energy: -68.225 flat angles P-C4'-P energy: -39.439 tors. eta vs tors. theta energy: -92.170 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1047.977681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.977681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.376591 (E_RNA) where: Base-Base interactions energy: -751.520 where: short stacking energy: -309.791 Base-Backbone interact. energy: -1.455 local terms energy: -297.402278 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -61.717 flat angles C4'-P-C4' energy: -67.450 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -84.333 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1046.401102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.401102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.736829 (E_RNA) where: Base-Base interactions energy: -741.412 where: short stacking energy: -320.426 Base-Backbone interact. energy: -1.256 local terms energy: -305.068737 where: bonds (distance) C4'-P energy: -64.923 bonds (distance) P-C4' energy: -55.391 flat angles C4'-P-C4' energy: -72.749 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -80.320 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1442.658542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.658542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.996376 (E_RNA) where: Base-Base interactions energy: -1012.601 where: short stacking energy: -450.139 Base-Backbone interact. energy: -0.301 local terms energy: -430.093903 where: bonds (distance) C4'-P energy: -70.114 bonds (distance) P-C4' energy: -79.559 flat angles C4'-P-C4' energy: -84.950 flat angles P-C4'-P energy: -62.956 tors. eta vs tors. theta energy: -132.515 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1404.257217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.257217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.052795 (E_RNA) where: Base-Base interactions energy: -992.441 where: short stacking energy: -413.387 Base-Backbone interact. energy: -1.994 local terms energy: -410.617995 where: bonds (distance) C4'-P energy: -78.489 bonds (distance) P-C4' energy: -72.383 flat angles C4'-P-C4' energy: -88.049 flat angles P-C4'-P energy: -53.886 tors. eta vs tors. theta energy: -117.811 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1398.023483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.023483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.585957 (E_RNA) where: Base-Base interactions energy: -976.893 where: short stacking energy: -434.709 Base-Backbone interact. energy: 0.434 local terms energy: -422.126506 where: bonds (distance) C4'-P energy: -67.977 bonds (distance) P-C4' energy: -69.855 flat angles C4'-P-C4' energy: -90.268 flat angles P-C4'-P energy: -67.379 tors. eta vs tors. theta energy: -126.647 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1344.542299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.542299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.185690 (E_RNA) where: Base-Base interactions energy: -959.758 where: short stacking energy: -418.909 Base-Backbone interact. energy: 0.522 local terms energy: -388.949384 where: bonds (distance) C4'-P energy: -66.002 bonds (distance) P-C4' energy: -67.259 flat angles C4'-P-C4' energy: -84.941 flat angles P-C4'-P energy: -50.767 tors. eta vs tors. theta energy: -119.981 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1298.775076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.775076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.414954 (E_RNA) where: Base-Base interactions energy: -913.191 where: short stacking energy: -394.829 Base-Backbone interact. energy: -0.400 local terms energy: -385.824291 where: bonds (distance) C4'-P energy: -53.275 bonds (distance) P-C4' energy: -71.509 flat angles C4'-P-C4' energy: -86.820 flat angles P-C4'-P energy: -58.027 tors. eta vs tors. theta energy: -116.193 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1253.551374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.551374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.964897 (E_RNA) where: Base-Base interactions energy: -895.885 where: short stacking energy: -372.547 Base-Backbone interact. energy: -0.101 local terms energy: -357.978659 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -79.438 flat angles C4'-P-C4' energy: -78.840 flat angles P-C4'-P energy: -48.431 tors. eta vs tors. theta energy: -101.709 Dist. restrs. and SS energy: 0.414 (S_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: 257 Temperature: 1.200000 Total energy: -1163.619588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.619588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.853775 (E_RNA) where: Base-Base interactions energy: -805.160 where: short stacking energy: -337.931 Base-Backbone interact. energy: 1.670 local terms energy: -362.364172 where: bonds (distance) C4'-P energy: -72.263 bonds (distance) P-C4' energy: -68.150 flat angles C4'-P-C4' energy: -73.624 flat angles P-C4'-P energy: -47.606 tors. eta vs tors. theta energy: -100.721 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1149.486314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.486314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.929642 (E_RNA) where: Base-Base interactions energy: -814.303 where: short stacking energy: -330.716 Base-Backbone interact. energy: -3.030 local terms energy: -337.597532 where: bonds (distance) C4'-P energy: -62.383 bonds (distance) P-C4' energy: -62.563 flat angles C4'-P-C4' energy: -69.672 flat angles P-C4'-P energy: -47.115 tors. eta vs tors. theta energy: -95.864 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1082.731154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.731154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.115132 (E_RNA) where: Base-Base interactions energy: -767.948 where: short stacking energy: -325.306 Base-Backbone interact. energy: -0.591 local terms energy: -317.576534 where: bonds (distance) C4'-P energy: -60.898 bonds (distance) P-C4' energy: -70.155 flat angles C4'-P-C4' energy: -57.414 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -91.465 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -936.594118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.594118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.234409 (E_RNA) where: Base-Base interactions energy: -649.343 where: short stacking energy: -254.190 Base-Backbone interact. energy: 0.182 local terms energy: -297.074185 where: bonds (distance) C4'-P energy: -63.243 bonds (distance) P-C4' energy: -63.617 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -45.828 tors. eta vs tors. theta energy: -71.730 Dist. restrs. and SS energy: 9.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1428.774531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.774531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.187613 (E_RNA) where: Base-Base interactions energy: -999.127 where: short stacking energy: -435.978 Base-Backbone interact. energy: -0.662 local terms energy: -429.399025 where: bonds (distance) C4'-P energy: -77.748 bonds (distance) P-C4' energy: -80.421 flat angles C4'-P-C4' energy: -81.908 flat angles P-C4'-P energy: -61.999 tors. eta vs tors. theta energy: -127.323 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1410.572254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.572254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.909711 (E_RNA) where: Base-Base interactions energy: -978.960 where: short stacking energy: -422.514 Base-Backbone interact. energy: 1.290 local terms energy: -433.240091 where: bonds (distance) C4'-P energy: -80.543 bonds (distance) P-C4' energy: -79.530 flat angles C4'-P-C4' energy: -87.959 flat angles P-C4'-P energy: -62.522 tors. eta vs tors. theta energy: -122.687 Dist. restrs. and SS energy: 0.337 (S_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: 258 Temperature: 1.000000 Total energy: -1389.446186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.446186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.145088 (E_RNA) where: Base-Base interactions energy: -971.326 where: short stacking energy: -425.320 Base-Backbone interact. energy: -1.273 local terms energy: -420.546334 where: bonds (distance) C4'-P energy: -72.923 bonds (distance) P-C4' energy: -78.037 flat angles C4'-P-C4' energy: -88.406 flat angles P-C4'-P energy: -55.523 tors. eta vs tors. theta energy: -125.658 Dist. restrs. and SS energy: 3.699 (S_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: 258 Temperature: 1.050000 Total energy: -1346.740151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.740151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.067588 (E_RNA) where: Base-Base interactions energy: -969.847 where: short stacking energy: -404.885 Base-Backbone interact. energy: 0.466 local terms energy: -377.685863 where: bonds (distance) C4'-P energy: -63.165 bonds (distance) P-C4' energy: -62.807 flat angles C4'-P-C4' energy: -84.131 flat angles P-C4'-P energy: -48.454 tors. eta vs tors. theta energy: -119.129 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1284.034363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.034363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.868891 (E_RNA) where: Base-Base interactions energy: -918.450 where: short stacking energy: -410.426 Base-Backbone interact. energy: -1.593 local terms energy: -364.826128 where: bonds (distance) C4'-P energy: -64.540 bonds (distance) P-C4' energy: -68.070 flat angles C4'-P-C4' energy: -74.831 flat angles P-C4'-P energy: -39.525 tors. eta vs tors. theta energy: -117.861 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1320.879262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.879262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.376804 (E_RNA) where: Base-Base interactions energy: -924.836 where: short stacking energy: -396.242 Base-Backbone interact. energy: -0.201 local terms energy: -396.339423 where: bonds (distance) C4'-P energy: -65.675 bonds (distance) P-C4' energy: -67.068 flat angles C4'-P-C4' energy: -81.418 flat angles P-C4'-P energy: -60.857 tors. eta vs tors. theta energy: -121.322 Dist. restrs. and SS energy: 0.498 (S_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: 258 Temperature: 1.200000 Total energy: -1190.101730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.101730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.286241 (E_RNA) where: Base-Base interactions energy: -860.201 where: short stacking energy: -364.363 Base-Backbone interact. energy: -0.155 local terms energy: -330.930861 where: bonds (distance) C4'-P energy: -58.918 bonds (distance) P-C4' energy: -55.037 flat angles C4'-P-C4' energy: -70.997 flat angles P-C4'-P energy: -44.887 tors. eta vs tors. theta energy: -101.092 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1104.788666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.788666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.040379 (E_RNA) where: Base-Base interactions energy: -784.561 where: short stacking energy: -314.247 Base-Backbone interact. energy: -0.401 local terms energy: -321.078271 where: bonds (distance) C4'-P energy: -59.877 bonds (distance) P-C4' energy: -60.856 flat angles C4'-P-C4' energy: -72.835 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -89.616 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1057.070976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.070976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.367755 (E_RNA) where: Base-Base interactions energy: -742.534 where: short stacking energy: -322.008 Base-Backbone interact. energy: -1.490 local terms energy: -315.344141 where: bonds (distance) C4'-P energy: -56.579 bonds (distance) P-C4' energy: -61.191 flat angles C4'-P-C4' energy: -64.220 flat angles P-C4'-P energy: -51.973 tors. eta vs tors. theta energy: -81.381 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1013.603185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.603185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.031044 (E_RNA) where: Base-Base interactions energy: -702.015 where: short stacking energy: -288.619 Base-Backbone interact. energy: -0.110 local terms energy: -318.906153 where: bonds (distance) C4'-P energy: -56.911 bonds (distance) P-C4' energy: -64.684 flat angles C4'-P-C4' energy: -71.504 flat angles P-C4'-P energy: -45.566 tors. eta vs tors. theta energy: -80.241 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1434.211613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.211613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.702838 (E_RNA) where: Base-Base interactions energy: -1011.078 where: short stacking energy: -444.202 Base-Backbone interact. energy: -1.466 local terms energy: -422.158985 where: bonds (distance) C4'-P energy: -68.733 bonds (distance) P-C4' energy: -73.091 flat angles C4'-P-C4' energy: -91.493 flat angles P-C4'-P energy: -59.903 tors. eta vs tors. theta energy: -128.939 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1388.137826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.137826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.409250 (E_RNA) where: Base-Base interactions energy: -968.450 where: short stacking energy: -416.744 Base-Backbone interact. energy: -0.608 local terms energy: -423.351610 where: bonds (distance) C4'-P energy: -69.274 bonds (distance) P-C4' energy: -76.726 flat angles C4'-P-C4' energy: -82.855 flat angles P-C4'-P energy: -60.795 tors. eta vs tors. theta energy: -133.701 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1369.163894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.163894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.895238 (E_RNA) where: Base-Base interactions energy: -966.244 where: short stacking energy: -420.179 Base-Backbone interact. energy: -0.673 local terms energy: -402.977732 where: bonds (distance) C4'-P energy: -69.927 bonds (distance) P-C4' energy: -74.507 flat angles C4'-P-C4' energy: -86.500 flat angles P-C4'-P energy: -52.350 tors. eta vs tors. theta energy: -119.695 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1323.055793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.055793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.529686 (E_RNA) where: Base-Base interactions energy: -928.798 where: short stacking energy: -412.301 Base-Backbone interact. energy: -1.319 local terms energy: -393.412682 where: bonds (distance) C4'-P energy: -57.846 bonds (distance) P-C4' energy: -73.711 flat angles C4'-P-C4' energy: -77.517 flat angles P-C4'-P energy: -64.259 tors. eta vs tors. theta energy: -120.079 Dist. restrs. and SS energy: 0.474 (S_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: 259 Temperature: 1.100000 Total energy: -1305.575537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.575537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.138812 (E_RNA) where: Base-Base interactions energy: -929.468 where: short stacking energy: -399.782 Base-Backbone interact. energy: 0.127 local terms energy: -376.797378 where: bonds (distance) C4'-P energy: -66.222 bonds (distance) P-C4' energy: -63.202 flat angles C4'-P-C4' energy: -82.556 flat angles P-C4'-P energy: -51.432 tors. eta vs tors. theta energy: -113.385 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1280.491141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.491141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.567566 (E_RNA) where: Base-Base interactions energy: -907.941 where: short stacking energy: -380.794 Base-Backbone interact. energy: 0.485 local terms energy: -374.111262 where: bonds (distance) C4'-P energy: -68.628 bonds (distance) P-C4' energy: -63.143 flat angles C4'-P-C4' energy: -79.457 flat angles P-C4'-P energy: -53.104 tors. eta vs tors. theta energy: -109.780 Dist. restrs. and SS energy: 1.076 (S_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: 259 Temperature: 1.200000 Total energy: -1199.823699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.823699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.275344 (E_RNA) where: Base-Base interactions energy: -852.892 where: short stacking energy: -357.406 Base-Backbone interact. energy: 0.495 local terms energy: -352.879165 where: bonds (distance) C4'-P energy: -68.991 bonds (distance) P-C4' energy: -66.361 flat angles C4'-P-C4' energy: -78.984 flat angles P-C4'-P energy: -45.824 tors. eta vs tors. theta energy: -92.720 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1130.418966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.418966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.821861 (E_RNA) where: Base-Base interactions energy: -791.980 where: short stacking energy: -335.500 Base-Backbone interact. energy: -4.285 local terms energy: -335.556935 where: bonds (distance) C4'-P energy: -66.750 bonds (distance) P-C4' energy: -71.566 flat angles C4'-P-C4' energy: -66.382 flat angles P-C4'-P energy: -45.144 tors. eta vs tors. theta energy: -85.715 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1087.750358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.750358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.686345 (E_RNA) where: Base-Base interactions energy: -760.251 where: short stacking energy: -312.380 Base-Backbone interact. energy: 1.222 local terms energy: -329.658029 where: bonds (distance) C4'-P energy: -66.451 bonds (distance) P-C4' energy: -68.610 flat angles C4'-P-C4' energy: -69.766 flat angles P-C4'-P energy: -41.738 tors. eta vs tors. theta energy: -83.092 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1000.061341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.061341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.771062 (E_RNA) where: Base-Base interactions energy: -709.811 where: short stacking energy: -293.065 Base-Backbone interact. energy: -1.816 local terms energy: -295.143969 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -64.197 flat angles C4'-P-C4' energy: -68.911 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -75.164 Dist. restrs. and SS energy: 6.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1408.786760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.786760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.830671 (E_RNA) where: Base-Base interactions energy: -990.948 where: short stacking energy: -434.522 Base-Backbone interact. energy: 0.538 local terms energy: -421.420250 where: bonds (distance) C4'-P energy: -83.672 bonds (distance) P-C4' energy: -71.354 flat angles C4'-P-C4' energy: -87.487 flat angles P-C4'-P energy: -53.314 tors. eta vs tors. theta energy: -125.594 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1418.964142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.964142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.152721 (E_RNA) where: Base-Base interactions energy: -995.617 where: short stacking energy: -442.315 Base-Backbone interact. energy: -0.639 local terms energy: -422.895777 where: bonds (distance) C4'-P energy: -72.857 bonds (distance) P-C4' energy: -84.053 flat angles C4'-P-C4' energy: -84.685 flat angles P-C4'-P energy: -56.353 tors. eta vs tors. theta energy: -124.947 Dist. restrs. and SS energy: 0.189 (S_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: 260 Temperature: 1.000000 Total energy: -1375.675635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.675635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.169144 (E_RNA) where: Base-Base interactions energy: -967.757 where: short stacking energy: -411.559 Base-Backbone interact. energy: -2.882 local terms energy: -405.530364 where: bonds (distance) C4'-P energy: -63.448 bonds (distance) P-C4' energy: -77.660 flat angles C4'-P-C4' energy: -88.604 flat angles P-C4'-P energy: -58.095 tors. eta vs tors. theta energy: -117.723 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1320.099427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.099427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.635572 (E_RNA) where: Base-Base interactions energy: -935.956 where: short stacking energy: -417.467 Base-Backbone interact. energy: -1.060 local terms energy: -383.619268 where: bonds (distance) C4'-P energy: -57.310 bonds (distance) P-C4' energy: -71.693 flat angles C4'-P-C4' energy: -81.926 flat angles P-C4'-P energy: -55.229 tors. eta vs tors. theta energy: -117.462 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1294.068384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.068384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.154498 (E_RNA) where: Base-Base interactions energy: -908.818 where: short stacking energy: -395.044 Base-Backbone interact. energy: 1.428 local terms energy: -387.764192 where: bonds (distance) C4'-P energy: -58.072 bonds (distance) P-C4' energy: -74.871 flat angles C4'-P-C4' energy: -80.767 flat angles P-C4'-P energy: -58.105 tors. eta vs tors. theta energy: -115.949 Dist. restrs. and SS energy: 1.086 (S_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: 260 Temperature: 1.150000 Total energy: -1275.954488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.954488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.615766 (E_RNA) where: Base-Base interactions energy: -883.586 where: short stacking energy: -369.147 Base-Backbone interact. energy: -1.381 local terms energy: -391.648595 where: bonds (distance) C4'-P energy: -75.349 bonds (distance) P-C4' energy: -61.555 flat angles C4'-P-C4' energy: -82.290 flat angles P-C4'-P energy: -61.867 tors. eta vs tors. theta energy: -110.588 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1150.398191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.398191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.709599 (E_RNA) where: Base-Base interactions energy: -829.607 where: short stacking energy: -349.917 Base-Backbone interact. energy: -2.566 local terms energy: -322.536892 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -62.403 flat angles C4'-P-C4' energy: -73.117 flat angles P-C4'-P energy: -41.829 tors. eta vs tors. theta energy: -97.038 Dist. restrs. and SS energy: 4.311 (S_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: 260 Temperature: 1.250000 Total energy: -1182.700127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.700127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.738454 (E_RNA) where: Base-Base interactions energy: -808.467 where: short stacking energy: -326.597 Base-Backbone interact. energy: 0.086 local terms energy: -377.357361 where: bonds (distance) C4'-P energy: -73.873 bonds (distance) P-C4' energy: -70.125 flat angles C4'-P-C4' energy: -78.971 flat angles P-C4'-P energy: -52.900 tors. eta vs tors. theta energy: -101.488 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1064.267154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.267154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.027291 (E_RNA) where: Base-Base interactions energy: -737.210 where: short stacking energy: -305.414 Base-Backbone interact. energy: -1.767 local terms energy: -327.049938 where: bonds (distance) C4'-P energy: -59.131 bonds (distance) P-C4' energy: -79.585 flat angles C4'-P-C4' energy: -65.922 flat angles P-C4'-P energy: -42.806 tors. eta vs tors. theta energy: -79.607 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1002.887941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.887941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.393821 (E_RNA) where: Base-Base interactions energy: -720.099 where: short stacking energy: -304.050 Base-Backbone interact. energy: 9.665 local terms energy: -297.960276 where: bonds (distance) C4'-P energy: -55.633 bonds (distance) P-C4' energy: -70.958 flat angles C4'-P-C4' energy: -61.010 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -69.127 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1409.126668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.126668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.258073 (E_RNA) where: Base-Base interactions energy: -1002.522 where: short stacking energy: -428.908 Base-Backbone interact. energy: -0.815 local terms energy: -408.920712 where: bonds (distance) C4'-P energy: -65.821 bonds (distance) P-C4' energy: -84.248 flat angles C4'-P-C4' energy: -87.171 flat angles P-C4'-P energy: -51.633 tors. eta vs tors. theta energy: -120.049 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1416.307183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.307183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.565784 (E_RNA) where: Base-Base interactions energy: -995.517 where: short stacking energy: -432.382 Base-Backbone interact. energy: 0.574 local terms energy: -421.623720 where: bonds (distance) C4'-P energy: -75.048 bonds (distance) P-C4' energy: -69.110 flat angles C4'-P-C4' energy: -88.688 flat angles P-C4'-P energy: -59.854 tors. eta vs tors. theta energy: -128.923 Dist. restrs. and SS energy: 0.259 (S_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: 261 Temperature: 1.000000 Total energy: -1381.645669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.645669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.138797 (E_RNA) where: Base-Base interactions energy: -986.722 where: short stacking energy: -424.175 Base-Backbone interact. energy: -1.750 local terms energy: -393.666467 where: bonds (distance) C4'-P energy: -72.079 bonds (distance) P-C4' energy: -66.618 flat angles C4'-P-C4' energy: -85.508 flat angles P-C4'-P energy: -47.618 tors. eta vs tors. theta energy: -121.843 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1341.739560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.739560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.175352 (E_RNA) where: Base-Base interactions energy: -959.914 where: short stacking energy: -409.480 Base-Backbone interact. energy: -1.130 local terms energy: -381.131027 where: bonds (distance) C4'-P energy: -67.738 bonds (distance) P-C4' energy: -61.805 flat angles C4'-P-C4' energy: -71.121 flat angles P-C4'-P energy: -53.842 tors. eta vs tors. theta energy: -126.625 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1309.909383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.909383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.222259 (E_RNA) where: Base-Base interactions energy: -922.612 where: short stacking energy: -410.440 Base-Backbone interact. energy: -0.969 local terms energy: -387.641077 where: bonds (distance) C4'-P energy: -75.056 bonds (distance) P-C4' energy: -75.362 flat angles C4'-P-C4' energy: -80.856 flat angles P-C4'-P energy: -43.284 tors. eta vs tors. theta energy: -113.083 Dist. restrs. and SS energy: 1.313 (S_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: 261 Temperature: 1.150000 Total energy: -1278.353037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.353037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.741048 (E_RNA) where: Base-Base interactions energy: -912.526 where: short stacking energy: -382.653 Base-Backbone interact. energy: 1.869 local terms energy: -369.084082 where: bonds (distance) C4'-P energy: -70.137 bonds (distance) P-C4' energy: -61.265 flat angles C4'-P-C4' energy: -76.572 flat angles P-C4'-P energy: -54.135 tors. eta vs tors. theta energy: -106.974 Dist. restrs. and SS energy: 1.388 (S_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: 261 Temperature: 1.200000 Total energy: -1131.897637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.897637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.489859 (E_RNA) where: Base-Base interactions energy: -803.250 where: short stacking energy: -326.421 Base-Backbone interact. energy: 2.951 local terms energy: -339.190473 where: bonds (distance) C4'-P energy: -68.201 bonds (distance) P-C4' energy: -62.275 flat angles C4'-P-C4' energy: -76.184 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -92.870 Dist. restrs. and SS energy: 7.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1074.281556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.281556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.156148 (E_RNA) where: Base-Base interactions energy: -766.954 where: short stacking energy: -317.421 Base-Backbone interact. energy: 3.282 local terms energy: -314.484144 where: bonds (distance) C4'-P energy: -68.501 bonds (distance) P-C4' energy: -65.181 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -83.977 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1169.063321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.063321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.706207 (E_RNA) where: Base-Base interactions energy: -846.185 where: short stacking energy: -336.730 Base-Backbone interact. energy: -1.388 local terms energy: -323.133645 where: bonds (distance) C4'-P energy: -60.916 bonds (distance) P-C4' energy: -70.027 flat angles C4'-P-C4' energy: -69.331 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -85.653 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -961.473433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.473433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.161240 (E_RNA) where: Base-Base interactions energy: -694.767 where: short stacking energy: -281.782 Base-Backbone interact. energy: -2.443 local terms energy: -268.950585 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -52.522 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -71.206 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1435.346300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.346300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.645258 (E_RNA) where: Base-Base interactions energy: -1006.550 where: short stacking energy: -422.343 Base-Backbone interact. energy: -0.136 local terms energy: -432.959305 where: bonds (distance) C4'-P energy: -72.841 bonds (distance) P-C4' energy: -79.466 flat angles C4'-P-C4' energy: -86.346 flat angles P-C4'-P energy: -62.996 tors. eta vs tors. theta energy: -131.310 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1419.720928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.720928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.116437 (E_RNA) where: Base-Base interactions energy: -988.346 where: short stacking energy: -435.537 Base-Backbone interact. energy: -1.900 local terms energy: -429.869787 where: bonds (distance) C4'-P energy: -72.278 bonds (distance) P-C4' energy: -81.815 flat angles C4'-P-C4' energy: -90.745 flat angles P-C4'-P energy: -60.194 tors. eta vs tors. theta energy: -124.838 Dist. restrs. and SS energy: 0.396 (S_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: 262 Temperature: 1.000000 Total energy: -1374.423614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.423614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.430474 (E_RNA) where: Base-Base interactions energy: -974.538 where: short stacking energy: -411.409 Base-Backbone interact. energy: -2.884 local terms energy: -398.008371 where: bonds (distance) C4'-P energy: -74.240 bonds (distance) P-C4' energy: -70.037 flat angles C4'-P-C4' energy: -80.986 flat angles P-C4'-P energy: -53.390 tors. eta vs tors. theta energy: -119.355 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1366.102201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.102201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.776560 (E_RNA) where: Base-Base interactions energy: -983.123 where: short stacking energy: -432.082 Base-Backbone interact. energy: -0.983 local terms energy: -382.670765 where: bonds (distance) C4'-P energy: -78.385 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -89.930 flat angles P-C4'-P energy: -49.976 tors. eta vs tors. theta energy: -118.177 Dist. restrs. and SS energy: 0.674 (S_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: 262 Temperature: 1.100000 Total energy: -1266.350560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.350560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.975759 (E_RNA) where: Base-Base interactions energy: -884.693 where: short stacking energy: -365.540 Base-Backbone interact. energy: -0.874 local terms energy: -381.408382 where: bonds (distance) C4'-P energy: -64.483 bonds (distance) P-C4' energy: -73.245 flat angles C4'-P-C4' energy: -87.430 flat angles P-C4'-P energy: -45.364 tors. eta vs tors. theta energy: -110.886 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1272.222804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.222804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.619997 (E_RNA) where: Base-Base interactions energy: -905.785 where: short stacking energy: -378.750 Base-Backbone interact. energy: -1.658 local terms energy: -365.177165 where: bonds (distance) C4'-P energy: -61.023 bonds (distance) P-C4' energy: -75.145 flat angles C4'-P-C4' energy: -77.622 flat angles P-C4'-P energy: -45.688 tors. eta vs tors. theta energy: -105.700 Dist. restrs. and SS energy: 0.397 (S_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: 262 Temperature: 1.200000 Total energy: -1135.208527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.208527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.131756 (E_RNA) where: Base-Base interactions energy: -799.405 where: short stacking energy: -340.844 Base-Backbone interact. energy: -0.595 local terms energy: -339.131349 where: bonds (distance) C4'-P energy: -53.181 bonds (distance) P-C4' energy: -69.926 flat angles C4'-P-C4' energy: -76.530 flat angles P-C4'-P energy: -43.357 tors. eta vs tors. theta energy: -96.137 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1100.770618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.770618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.213592 (E_RNA) where: Base-Base interactions energy: -792.658 where: short stacking energy: -332.469 Base-Backbone interact. energy: 1.464 local terms energy: -313.019707 where: bonds (distance) C4'-P energy: -61.470 bonds (distance) P-C4' energy: -55.485 flat angles C4'-P-C4' energy: -66.370 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -84.935 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. 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: -1101.046902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.046902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.293072 (E_RNA) where: Base-Base interactions energy: -787.246 where: short stacking energy: -319.236 Base-Backbone interact. energy: -1.247 local terms energy: -314.799342 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -80.675 flat angles P-C4'-P energy: -51.144 tors. eta vs tors. theta energy: -84.458 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1003.205150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.205150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.633267 (E_RNA) where: Base-Base interactions energy: -720.408 where: short stacking energy: -285.912 Base-Backbone interact. energy: -1.417 local terms energy: -284.807875 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -54.425 flat angles C4'-P-C4' energy: -64.120 flat angles P-C4'-P energy: -51.101 tors. eta vs tors. theta energy: -73.654 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1434.996849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.996849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.561850 (E_RNA) where: Base-Base interactions energy: -1004.622 where: short stacking energy: -443.258 Base-Backbone interact. energy: -0.484 local terms energy: -433.455317 where: bonds (distance) C4'-P energy: -79.372 bonds (distance) P-C4' energy: -74.565 flat angles C4'-P-C4' energy: -91.078 flat angles P-C4'-P energy: -58.204 tors. eta vs tors. theta energy: -130.237 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1408.399613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.399613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.608518 (E_RNA) where: Base-Base interactions energy: -998.548 where: short stacking energy: -431.351 Base-Backbone interact. energy: -0.565 local terms energy: -409.495574 where: bonds (distance) C4'-P energy: -68.784 bonds (distance) P-C4' energy: -74.567 flat angles C4'-P-C4' energy: -82.583 flat angles P-C4'-P energy: -60.107 tors. eta vs tors. theta energy: -123.455 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1370.812495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.812495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.392483 (E_RNA) where: Base-Base interactions energy: -973.540 where: short stacking energy: -422.229 Base-Backbone interact. energy: 4.064 local terms energy: -401.917103 where: bonds (distance) C4'-P energy: -71.778 bonds (distance) P-C4' energy: -57.599 flat angles C4'-P-C4' energy: -89.199 flat angles P-C4'-P energy: -60.854 tors. eta vs tors. theta energy: -122.487 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1322.330724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.330724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.863454 (E_RNA) where: Base-Base interactions energy: -930.694 where: short stacking energy: -386.738 Base-Backbone interact. energy: -0.602 local terms energy: -391.567760 where: bonds (distance) C4'-P energy: -66.661 bonds (distance) P-C4' energy: -70.104 flat angles C4'-P-C4' energy: -79.822 flat angles P-C4'-P energy: -55.474 tors. eta vs tors. theta energy: -119.507 Dist. restrs. and SS energy: 0.533 (S_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: 263 Temperature: 1.100000 Total energy: -1265.596920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.596920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.433430 (E_RNA) where: Base-Base interactions energy: -893.298 where: short stacking energy: -371.771 Base-Backbone interact. energy: -0.888 local terms energy: -372.247524 where: bonds (distance) C4'-P energy: -54.341 bonds (distance) P-C4' energy: -71.891 flat angles C4'-P-C4' energy: -76.770 flat angles P-C4'-P energy: -57.787 tors. eta vs tors. theta energy: -111.459 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1258.296696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.296696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.153486 (E_RNA) where: Base-Base interactions energy: -893.043 where: short stacking energy: -354.405 Base-Backbone interact. energy: -1.270 local terms energy: -364.840044 where: bonds (distance) C4'-P energy: -67.146 bonds (distance) P-C4' energy: -62.286 flat angles C4'-P-C4' energy: -79.886 flat angles P-C4'-P energy: -51.748 tors. eta vs tors. theta energy: -103.774 Dist. restrs. and SS energy: 0.857 (S_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: 263 Temperature: 1.200000 Total energy: -1117.265389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.265389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.913344 (E_RNA) where: Base-Base interactions energy: -787.199 where: short stacking energy: -328.793 Base-Backbone interact. energy: -1.509 local terms energy: -333.205942 where: bonds (distance) C4'-P energy: -63.871 bonds (distance) P-C4' energy: -67.541 flat angles C4'-P-C4' energy: -77.444 flat angles P-C4'-P energy: -42.489 tors. eta vs tors. theta energy: -81.861 Dist. restrs. and SS energy: 4.648 (S_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: 263 Temperature: 1.250000 Total energy: -1131.631309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.631309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.559700 (E_RNA) where: Base-Base interactions energy: -792.746 where: short stacking energy: -314.088 Base-Backbone interact. energy: -2.901 local terms energy: -339.913311 where: bonds (distance) C4'-P energy: -66.299 bonds (distance) P-C4' energy: -65.266 flat angles C4'-P-C4' energy: -80.010 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -89.799 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1045.178884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.178884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.215141 (E_RNA) where: Base-Base interactions energy: -716.470 where: short stacking energy: -294.212 Base-Backbone interact. energy: 3.422 local terms energy: -339.166916 where: bonds (distance) C4'-P energy: -72.788 bonds (distance) P-C4' energy: -77.273 flat angles C4'-P-C4' energy: -62.525 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -93.104 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1021.075601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.075601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.507134 (E_RNA) where: Base-Base interactions energy: -723.100 where: short stacking energy: -280.818 Base-Backbone interact. energy: -1.044 local terms energy: -302.362622 where: bonds (distance) C4'-P energy: -56.421 bonds (distance) P-C4' energy: -64.204 flat angles C4'-P-C4' energy: -65.615 flat angles P-C4'-P energy: -49.659 tors. eta vs tors. theta energy: -66.463 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1445.698581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.698581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.351146 (E_RNA) where: Base-Base interactions energy: -1011.228 where: short stacking energy: -431.958 Base-Backbone interact. energy: -1.982 local terms energy: -437.140637 where: bonds (distance) C4'-P energy: -81.078 bonds (distance) P-C4' energy: -84.496 flat angles C4'-P-C4' energy: -86.727 flat angles P-C4'-P energy: -60.241 tors. eta vs tors. theta energy: -124.598 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1396.988986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.988986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.464700 (E_RNA) where: Base-Base interactions energy: -971.441 where: short stacking energy: -432.779 Base-Backbone interact. energy: -1.619 local terms energy: -424.405324 where: bonds (distance) C4'-P energy: -80.857 bonds (distance) P-C4' energy: -74.379 flat angles C4'-P-C4' energy: -87.352 flat angles P-C4'-P energy: -55.301 tors. eta vs tors. theta energy: -126.517 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1379.214063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.214063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.128672 (E_RNA) where: Base-Base interactions energy: -988.159 where: short stacking energy: -427.363 Base-Backbone interact. energy: -0.555 local terms energy: -391.415263 where: bonds (distance) C4'-P energy: -66.429 bonds (distance) P-C4' energy: -67.254 flat angles C4'-P-C4' energy: -87.785 flat angles P-C4'-P energy: -52.956 tors. eta vs tors. theta energy: -116.991 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1336.406783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.406783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.790277 (E_RNA) where: Base-Base interactions energy: -953.710 where: short stacking energy: -420.394 Base-Backbone interact. energy: 0.056 local terms energy: -384.136048 where: bonds (distance) C4'-P energy: -73.035 bonds (distance) P-C4' energy: -62.349 flat angles C4'-P-C4' energy: -82.088 flat angles P-C4'-P energy: -44.892 tors. eta vs tors. theta energy: -121.772 Dist. restrs. and SS energy: 1.383 (S_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: 264 Temperature: 1.100000 Total energy: -1265.521578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.521578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.166030 (E_RNA) where: Base-Base interactions energy: -877.099 where: short stacking energy: -370.328 Base-Backbone interact. energy: -0.250 local terms energy: -388.817185 where: bonds (distance) C4'-P energy: -66.556 bonds (distance) P-C4' energy: -70.348 flat angles C4'-P-C4' energy: -83.106 flat angles P-C4'-P energy: -53.063 tors. eta vs tors. theta energy: -115.745 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1267.466632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.466632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.965851 (E_RNA) where: Base-Base interactions energy: -915.170 where: short stacking energy: -374.191 Base-Backbone interact. energy: -0.297 local terms energy: -352.499310 where: bonds (distance) C4'-P energy: -55.079 bonds (distance) P-C4' energy: -75.206 flat angles C4'-P-C4' energy: -81.463 flat angles P-C4'-P energy: -46.794 tors. eta vs tors. theta energy: -93.957 Dist. restrs. and SS energy: 0.499 (S_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: 264 Temperature: 1.200000 Total energy: -1162.978210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.978210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.913609 (E_RNA) where: Base-Base interactions energy: -821.710 where: short stacking energy: -331.416 Base-Backbone interact. energy: -1.025 local terms energy: -341.178501 where: bonds (distance) C4'-P energy: -62.620 bonds (distance) P-C4' energy: -66.330 flat angles C4'-P-C4' energy: -73.638 flat angles P-C4'-P energy: -51.475 tors. eta vs tors. theta energy: -87.115 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1090.301851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.301851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.948052 (E_RNA) where: Base-Base interactions energy: -762.212 where: short stacking energy: -328.040 Base-Backbone interact. energy: -1.335 local terms energy: -331.400786 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -68.376 flat angles C4'-P-C4' energy: -73.706 flat angles P-C4'-P energy: -46.624 tors. eta vs tors. theta energy: -89.479 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1076.316439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.316439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.500185 (E_RNA) where: Base-Base interactions energy: -749.674 where: short stacking energy: -311.967 Base-Backbone interact. energy: -1.710 local terms energy: -332.116369 where: bonds (distance) C4'-P energy: -65.232 bonds (distance) P-C4' energy: -66.848 flat angles C4'-P-C4' energy: -74.686 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -91.642 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -877.785954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.785954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.814850 (E_RNA) where: Base-Base interactions energy: -607.620 where: short stacking energy: -251.292 Base-Backbone interact. energy: 1.367 local terms energy: -280.561487 where: bonds (distance) C4'-P energy: -63.484 bonds (distance) P-C4' energy: -59.009 flat angles C4'-P-C4' energy: -63.521 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -64.378 Dist. restrs. and SS energy: 9.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1425.451506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.451506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.903235 (E_RNA) where: Base-Base interactions energy: -1012.659 where: short stacking energy: -446.963 Base-Backbone interact. energy: -2.003 local terms energy: -413.240729 where: bonds (distance) C4'-P energy: -63.997 bonds (distance) P-C4' energy: -69.141 flat angles C4'-P-C4' energy: -89.152 flat angles P-C4'-P energy: -59.664 tors. eta vs tors. theta energy: -131.286 Dist. restrs. and SS energy: 2.452 (S_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: 265 Temperature: 0.950000 Total energy: -1447.887459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.887459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.301824 (E_RNA) where: Base-Base interactions energy: -1004.069 where: short stacking energy: -445.064 Base-Backbone interact. energy: 1.791 local terms energy: -446.023601 where: bonds (distance) C4'-P energy: -78.945 bonds (distance) P-C4' energy: -82.241 flat angles C4'-P-C4' energy: -89.118 flat angles P-C4'-P energy: -64.087 tors. eta vs tors. theta energy: -131.634 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1367.663459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.663459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.589169 (E_RNA) where: Base-Base interactions energy: -968.727 where: short stacking energy: -438.033 Base-Backbone interact. energy: -1.263 local terms energy: -398.598757 where: bonds (distance) C4'-P energy: -51.807 bonds (distance) P-C4' energy: -75.907 flat angles C4'-P-C4' energy: -83.109 flat angles P-C4'-P energy: -55.418 tors. eta vs tors. theta energy: -132.358 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1356.195384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.195384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.866145 (E_RNA) where: Base-Base interactions energy: -945.791 where: short stacking energy: -414.887 Base-Backbone interact. energy: -1.036 local terms energy: -410.038891 where: bonds (distance) C4'-P energy: -70.593 bonds (distance) P-C4' energy: -72.672 flat angles C4'-P-C4' energy: -89.340 flat angles P-C4'-P energy: -53.414 tors. eta vs tors. theta energy: -124.020 Dist. restrs. and SS energy: 0.671 (S_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: 265 Temperature: 1.100000 Total energy: -1266.379644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.379644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.236620 (E_RNA) where: Base-Base interactions energy: -883.930 where: short stacking energy: -389.014 Base-Backbone interact. energy: 0.882 local terms energy: -384.188830 where: bonds (distance) C4'-P energy: -66.607 bonds (distance) P-C4' energy: -68.760 flat angles C4'-P-C4' energy: -86.580 flat angles P-C4'-P energy: -53.133 tors. eta vs tors. theta energy: -109.109 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1281.736451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.736451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.305117 (E_RNA) where: Base-Base interactions energy: -890.639 where: short stacking energy: -378.974 Base-Backbone interact. energy: 0.108 local terms energy: -391.774353 where: bonds (distance) C4'-P energy: -74.007 bonds (distance) P-C4' energy: -70.729 flat angles C4'-P-C4' energy: -82.492 flat angles P-C4'-P energy: -50.630 tors. eta vs tors. theta energy: -113.916 Dist. restrs. and SS energy: 0.569 (S_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: 265 Temperature: 1.200000 Total energy: -1152.627217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.627217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.561837 (E_RNA) where: Base-Base interactions energy: -820.106 where: short stacking energy: -349.981 Base-Backbone interact. energy: -0.374 local terms energy: -335.082023 where: bonds (distance) C4'-P energy: -51.728 bonds (distance) P-C4' energy: -64.072 flat angles C4'-P-C4' energy: -81.044 flat angles P-C4'-P energy: -48.496 tors. eta vs tors. theta energy: -89.742 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1101.849282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.849282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.016876 (E_RNA) where: Base-Base interactions energy: -783.870 where: short stacking energy: -329.576 Base-Backbone interact. energy: -0.498 local terms energy: -324.649338 where: bonds (distance) C4'-P energy: -57.733 bonds (distance) P-C4' energy: -59.868 flat angles C4'-P-C4' energy: -72.328 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -93.095 Dist. restrs. and SS energy: 7.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1064.891534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.891534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.017168 (E_RNA) where: Base-Base interactions energy: -768.410 where: short stacking energy: -314.821 Base-Backbone interact. energy: 0.782 local terms energy: -303.388661 where: bonds (distance) C4'-P energy: -62.104 bonds (distance) P-C4' energy: -59.084 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -83.145 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -961.706218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.706218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.536275 (E_RNA) where: Base-Base interactions energy: -693.037 where: short stacking energy: -287.542 Base-Backbone interact. energy: 2.770 local terms energy: -280.269425 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -64.126 flat angles C4'-P-C4' energy: -65.008 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -66.859 Dist. restrs. and SS energy: 8.830 (S_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: 266 Temperature: 0.900000 Total energy: -1435.811851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.811851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.600005 (E_RNA) where: Base-Base interactions energy: -1019.968 where: short stacking energy: -445.064 Base-Backbone interact. energy: -1.247 local terms energy: -415.384985 where: bonds (distance) C4'-P energy: -74.230 bonds (distance) P-C4' energy: -64.841 flat angles C4'-P-C4' energy: -87.437 flat angles P-C4'-P energy: -63.476 tors. eta vs tors. theta energy: -125.400 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1413.441026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.441026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.123618 (E_RNA) where: Base-Base interactions energy: -985.796 where: short stacking energy: -440.693 Base-Backbone interact. energy: -0.600 local terms energy: -432.727977 where: bonds (distance) C4'-P energy: -71.401 bonds (distance) P-C4' energy: -75.911 flat angles C4'-P-C4' energy: -90.516 flat angles P-C4'-P energy: -61.786 tors. eta vs tors. theta energy: -133.114 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1376.526186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.526186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.066434 (E_RNA) where: Base-Base interactions energy: -971.479 where: short stacking energy: -417.424 Base-Backbone interact. energy: -1.045 local terms energy: -404.542308 where: bonds (distance) C4'-P energy: -71.760 bonds (distance) P-C4' energy: -73.211 flat angles C4'-P-C4' energy: -79.595 flat angles P-C4'-P energy: -56.672 tors. eta vs tors. theta energy: -123.304 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1349.222591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.222591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.762566 (E_RNA) where: Base-Base interactions energy: -941.324 where: short stacking energy: -412.671 Base-Backbone interact. energy: 1.656 local terms energy: -410.094070 where: bonds (distance) C4'-P energy: -73.985 bonds (distance) P-C4' energy: -72.835 flat angles C4'-P-C4' energy: -87.232 flat angles P-C4'-P energy: -51.929 tors. eta vs tors. theta energy: -124.113 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1264.665825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.665825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.786895 (E_RNA) where: Base-Base interactions energy: -896.925 where: short stacking energy: -377.561 Base-Backbone interact. energy: -2.343 local terms energy: -366.518577 where: bonds (distance) C4'-P energy: -68.032 bonds (distance) P-C4' energy: -61.009 flat angles C4'-P-C4' energy: -78.206 flat angles P-C4'-P energy: -45.358 tors. eta vs tors. theta energy: -113.913 Dist. restrs. and SS energy: 1.121 (S_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: 266 Temperature: 1.150000 Total energy: -1260.536489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.536489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.397827 (E_RNA) where: Base-Base interactions energy: -884.374 where: short stacking energy: -369.625 Base-Backbone interact. energy: -1.819 local terms energy: -375.205604 where: bonds (distance) C4'-P energy: -75.079 bonds (distance) P-C4' energy: -59.196 flat angles C4'-P-C4' energy: -79.371 flat angles P-C4'-P energy: -52.756 tors. eta vs tors. theta energy: -108.805 Dist. restrs. and SS energy: 0.861 (S_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: 266 Temperature: 1.200000 Total energy: -1148.302444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.302444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.442238 (E_RNA) where: Base-Base interactions energy: -805.064 where: short stacking energy: -339.537 Base-Backbone interact. energy: 1.638 local terms energy: -348.015743 where: bonds (distance) C4'-P energy: -65.544 bonds (distance) P-C4' energy: -63.525 flat angles C4'-P-C4' energy: -76.015 flat angles P-C4'-P energy: -50.647 tors. eta vs tors. theta energy: -92.285 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1104.014700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.014700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.888890 (E_RNA) where: Base-Base interactions energy: -800.872 where: short stacking energy: -327.111 Base-Backbone interact. energy: 1.048 local terms energy: -310.065528 where: bonds (distance) C4'-P energy: -62.183 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -65.857 flat angles P-C4'-P energy: -47.333 tors. eta vs tors. theta energy: -87.140 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1045.245959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.245959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.698280 (E_RNA) where: Base-Base interactions energy: -760.938 where: short stacking energy: -309.433 Base-Backbone interact. energy: -3.201 local terms energy: -283.559620 where: bonds (distance) C4'-P energy: -55.196 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -59.952 flat angles P-C4'-P energy: -41.438 tors. eta vs tors. theta energy: -73.129 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -930.147074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.147074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.532582 (E_RNA) where: Base-Base interactions energy: -650.132 where: short stacking energy: -264.204 Base-Backbone interact. energy: -2.549 local terms energy: -290.851998 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -63.911 flat angles C4'-P-C4' energy: -65.930 flat angles P-C4'-P energy: -43.744 tors. eta vs tors. theta energy: -66.632 Dist. restrs. and SS energy: 13.386 (S_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: 267 Temperature: 0.900000 Total energy: -1460.252805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.252805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.493576 (E_RNA) where: Base-Base interactions energy: -1020.646 where: short stacking energy: -438.453 Base-Backbone interact. energy: -0.692 local terms energy: -439.155091 where: bonds (distance) C4'-P energy: -87.880 bonds (distance) P-C4' energy: -75.399 flat angles C4'-P-C4' energy: -95.018 flat angles P-C4'-P energy: -55.848 tors. eta vs tors. theta energy: -125.011 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1397.978656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.978656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.509007 (E_RNA) where: Base-Base interactions energy: -984.817 where: short stacking energy: -423.752 Base-Backbone interact. energy: -1.417 local terms energy: -415.274791 where: bonds (distance) C4'-P energy: -67.989 bonds (distance) P-C4' energy: -73.830 flat angles C4'-P-C4' energy: -87.316 flat angles P-C4'-P energy: -60.108 tors. eta vs tors. theta energy: -126.033 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1369.927178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.927178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.279437 (E_RNA) where: Base-Base interactions energy: -954.433 where: short stacking energy: -423.223 Base-Backbone interact. energy: -1.486 local terms energy: -414.359854 where: bonds (distance) C4'-P energy: -78.741 bonds (distance) P-C4' energy: -70.054 flat angles C4'-P-C4' energy: -81.534 flat angles P-C4'-P energy: -59.542 tors. eta vs tors. theta energy: -124.489 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1367.396331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.396331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.690180 (E_RNA) where: Base-Base interactions energy: -964.766 where: short stacking energy: -430.001 Base-Backbone interact. energy: 0.129 local terms energy: -403.052221 where: bonds (distance) C4'-P energy: -72.430 bonds (distance) P-C4' energy: -68.803 flat angles C4'-P-C4' energy: -83.120 flat angles P-C4'-P energy: -55.766 tors. eta vs tors. theta energy: -122.933 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1303.071954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.071954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.288786 (E_RNA) where: Base-Base interactions energy: -922.398 where: short stacking energy: -388.167 Base-Backbone interact. energy: 1.219 local terms energy: -382.109528 where: bonds (distance) C4'-P energy: -55.197 bonds (distance) P-C4' energy: -75.839 flat angles C4'-P-C4' energy: -78.427 flat angles P-C4'-P energy: -55.117 tors. eta vs tors. theta energy: -117.529 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1275.453543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.453543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.053817 (E_RNA) where: Base-Base interactions energy: -911.952 where: short stacking energy: -401.087 Base-Backbone interact. energy: 2.784 local terms energy: -366.885019 where: bonds (distance) C4'-P energy: -66.786 bonds (distance) P-C4' energy: -58.849 flat angles C4'-P-C4' energy: -77.920 flat angles P-C4'-P energy: -55.783 tors. eta vs tors. theta energy: -107.548 Dist. restrs. and SS energy: 0.600 (S_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: 267 Temperature: 1.200000 Total energy: -1153.610058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.610058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.317045 (E_RNA) where: Base-Base interactions energy: -814.831 where: short stacking energy: -298.116 Base-Backbone interact. energy: -1.450 local terms energy: -339.036441 where: bonds (distance) C4'-P energy: -64.128 bonds (distance) P-C4' energy: -71.659 flat angles C4'-P-C4' energy: -75.749 flat angles P-C4'-P energy: -43.088 tors. eta vs tors. theta energy: -84.412 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1169.822778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.822778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.233144 (E_RNA) where: Base-Base interactions energy: -824.916 where: short stacking energy: -323.570 Base-Backbone interact. energy: 0.455 local terms energy: -352.772271 where: bonds (distance) C4'-P energy: -67.665 bonds (distance) P-C4' energy: -65.091 flat angles C4'-P-C4' energy: -78.805 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -100.836 Dist. restrs. and SS energy: 7.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1090.660320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.660320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.663342 (E_RNA) where: Base-Base interactions energy: -768.170 where: short stacking energy: -310.742 Base-Backbone interact. energy: -0.446 local terms energy: -324.047887 where: bonds (distance) C4'-P energy: -62.326 bonds (distance) P-C4' energy: -62.745 flat angles C4'-P-C4' energy: -73.361 flat angles P-C4'-P energy: -43.030 tors. eta vs tors. theta energy: -82.587 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -939.746305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.746305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.234143 (E_RNA) where: Base-Base interactions energy: -667.445 where: short stacking energy: -259.642 Base-Backbone interact. energy: 3.232 local terms energy: -278.020193 where: bonds (distance) C4'-P energy: -54.874 bonds (distance) P-C4' energy: -63.697 flat angles C4'-P-C4' energy: -69.705 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -59.606 Dist. restrs. and SS energy: 2.488 (S_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: 268 Temperature: 0.900000 Total energy: -1463.641141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.641141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.404833 (E_RNA) where: Base-Base interactions energy: -1018.931 where: short stacking energy: -455.146 Base-Backbone interact. energy: -0.645 local terms energy: -444.829375 where: bonds (distance) C4'-P energy: -75.795 bonds (distance) P-C4' energy: -72.421 flat angles C4'-P-C4' energy: -96.797 flat angles P-C4'-P energy: -65.396 tors. eta vs tors. theta energy: -134.421 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1390.320844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.320844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.598776 (E_RNA) where: Base-Base interactions energy: -971.696 where: short stacking energy: -428.288 Base-Backbone interact. energy: -0.996 local terms energy: -420.906403 where: bonds (distance) C4'-P energy: -76.013 bonds (distance) P-C4' energy: -82.344 flat angles C4'-P-C4' energy: -84.775 flat angles P-C4'-P energy: -51.838 tors. eta vs tors. theta energy: -125.936 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1378.401808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.401808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.773186 (E_RNA) where: Base-Base interactions energy: -964.784 where: short stacking energy: -420.876 Base-Backbone interact. energy: -0.970 local terms energy: -413.019130 where: bonds (distance) C4'-P energy: -72.398 bonds (distance) P-C4' energy: -65.942 flat angles C4'-P-C4' energy: -90.168 flat angles P-C4'-P energy: -62.628 tors. eta vs tors. theta energy: -121.884 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1344.702082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.702082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.048078 (E_RNA) where: Base-Base interactions energy: -953.750 where: short stacking energy: -421.249 Base-Backbone interact. energy: -0.129 local terms energy: -391.168581 where: bonds (distance) C4'-P energy: -57.511 bonds (distance) P-C4' energy: -71.693 flat angles C4'-P-C4' energy: -86.208 flat angles P-C4'-P energy: -57.259 tors. eta vs tors. theta energy: -118.497 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1351.068432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.068432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.579713 (E_RNA) where: Base-Base interactions energy: -950.967 where: short stacking energy: -415.420 Base-Backbone interact. energy: -1.876 local terms energy: -398.737009 where: bonds (distance) C4'-P energy: -64.346 bonds (distance) P-C4' energy: -75.779 flat angles C4'-P-C4' energy: -85.420 flat angles P-C4'-P energy: -54.888 tors. eta vs tors. theta energy: -118.304 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1290.219728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.219728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.725152 (E_RNA) where: Base-Base interactions energy: -903.919 where: short stacking energy: -392.147 Base-Backbone interact. energy: 0.208 local terms energy: -387.014514 where: bonds (distance) C4'-P energy: -73.758 bonds (distance) P-C4' energy: -64.249 flat angles C4'-P-C4' energy: -81.903 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -126.567 Dist. restrs. and SS energy: 0.505 (S_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: 268 Temperature: 1.200000 Total energy: -1137.210180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.210180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.184596 (E_RNA) where: Base-Base interactions energy: -816.707 where: short stacking energy: -331.945 Base-Backbone interact. energy: 1.733 local terms energy: -324.210222 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -68.201 flat angles C4'-P-C4' energy: -71.462 flat angles P-C4'-P energy: -48.119 tors. eta vs tors. theta energy: -81.063 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1173.987971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.987971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.968342 (E_RNA) where: Base-Base interactions energy: -862.094 where: short stacking energy: -359.524 Base-Backbone interact. energy: -1.496 local terms energy: -313.378607 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -71.605 flat angles P-C4'-P energy: -42.851 tors. eta vs tors. theta energy: -95.798 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -993.158816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.158816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.964795 (E_RNA) where: Base-Base interactions energy: -669.613 where: short stacking energy: -272.000 Base-Backbone interact. energy: -0.335 local terms energy: -327.017018 where: bonds (distance) C4'-P energy: -58.941 bonds (distance) P-C4' energy: -66.219 flat angles C4'-P-C4' energy: -84.979 flat angles P-C4'-P energy: -42.479 tors. eta vs tors. theta energy: -74.399 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1036.018788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.018788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.775447 (E_RNA) where: Base-Base interactions energy: -724.947 where: short stacking energy: -296.945 Base-Backbone interact. energy: -2.838 local terms energy: -311.990335 where: bonds (distance) C4'-P energy: -53.480 bonds (distance) P-C4' energy: -69.093 flat angles C4'-P-C4' energy: -74.462 flat angles P-C4'-P energy: -45.123 tors. eta vs tors. theta energy: -69.832 Dist. restrs. and SS energy: 3.757 (S_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: 269 Temperature: 0.900000 Total energy: -1436.358922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.358922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.778627 (E_RNA) where: Base-Base interactions energy: -1013.282 where: short stacking energy: -440.096 Base-Backbone interact. energy: -2.258 local terms energy: -421.238539 where: bonds (distance) C4'-P energy: -72.180 bonds (distance) P-C4' energy: -74.531 flat angles C4'-P-C4' energy: -92.418 flat angles P-C4'-P energy: -53.768 tors. eta vs tors. theta energy: -128.342 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1407.858063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.858063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.395766 (E_RNA) where: Base-Base interactions energy: -973.048 where: short stacking energy: -424.480 Base-Backbone interact. energy: -1.118 local terms energy: -437.230232 where: bonds (distance) C4'-P energy: -76.072 bonds (distance) P-C4' energy: -83.164 flat angles C4'-P-C4' energy: -90.769 flat angles P-C4'-P energy: -63.514 tors. eta vs tors. theta energy: -123.712 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1371.119704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.119704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.729023 (E_RNA) where: Base-Base interactions energy: -949.519 where: short stacking energy: -416.610 Base-Backbone interact. energy: 0.616 local terms energy: -422.826153 where: bonds (distance) C4'-P energy: -76.068 bonds (distance) P-C4' energy: -73.386 flat angles C4'-P-C4' energy: -88.636 flat angles P-C4'-P energy: -63.704 tors. eta vs tors. theta energy: -121.033 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. 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: -1356.595690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.595690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.035724 (E_RNA) where: Base-Base interactions energy: -967.840 where: short stacking energy: -404.322 Base-Backbone interact. energy: -1.649 local terms energy: -387.546751 where: bonds (distance) C4'-P energy: -67.453 bonds (distance) P-C4' energy: -76.750 flat angles C4'-P-C4' energy: -79.235 flat angles P-C4'-P energy: -50.110 tors. eta vs tors. theta energy: -113.998 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1334.161997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.161997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.107007 (E_RNA) where: Base-Base interactions energy: -934.564 where: short stacking energy: -423.900 Base-Backbone interact. energy: -0.743 local terms energy: -399.800697 where: bonds (distance) C4'-P energy: -67.759 bonds (distance) P-C4' energy: -71.160 flat angles C4'-P-C4' energy: -78.142 flat angles P-C4'-P energy: -53.567 tors. eta vs tors. theta energy: -129.173 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1292.040462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.040462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.437836 (E_RNA) where: Base-Base interactions energy: -901.866 where: short stacking energy: -393.395 Base-Backbone interact. energy: -0.332 local terms energy: -390.240379 where: bonds (distance) C4'-P energy: -55.782 bonds (distance) P-C4' energy: -71.478 flat angles C4'-P-C4' energy: -84.069 flat angles P-C4'-P energy: -57.341 tors. eta vs tors. theta energy: -121.571 Dist. restrs. and SS energy: 0.397 (S_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: 269 Temperature: 1.200000 Total energy: -1163.623996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.623996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.042858 (E_RNA) where: Base-Base interactions energy: -812.334 where: short stacking energy: -334.786 Base-Backbone interact. energy: -0.669 local terms energy: -352.039483 where: bonds (distance) C4'-P energy: -59.582 bonds (distance) P-C4' energy: -75.675 flat angles C4'-P-C4' energy: -75.443 flat angles P-C4'-P energy: -50.003 tors. eta vs tors. theta energy: -91.336 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1160.631169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.631169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.994264 (E_RNA) where: Base-Base interactions energy: -829.335 where: short stacking energy: -343.499 Base-Backbone interact. energy: 2.007 local terms energy: -337.666614 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -65.582 flat angles C4'-P-C4' energy: -75.874 flat angles P-C4'-P energy: -48.168 tors. eta vs tors. theta energy: -96.275 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -995.886954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.886954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.001721 (E_RNA) where: Base-Base interactions energy: -707.517 where: short stacking energy: -278.222 Base-Backbone interact. energy: 0.115 local terms energy: -290.599923 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -61.770 flat angles C4'-P-C4' energy: -59.382 flat angles P-C4'-P energy: -50.924 tors. eta vs tors. theta energy: -69.619 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -997.460742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.460742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.932182 (E_RNA) where: Base-Base interactions energy: -678.018 where: short stacking energy: -290.323 Base-Backbone interact. energy: -1.217 local terms energy: -320.697244 where: bonds (distance) C4'-P energy: -61.472 bonds (distance) P-C4' energy: -64.422 flat angles C4'-P-C4' energy: -75.508 flat angles P-C4'-P energy: -46.162 tors. eta vs tors. theta energy: -73.134 Dist. restrs. and SS energy: 2.471 (S_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: 270 Temperature: 0.900000 Total energy: -1436.299682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.299682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.802068 (E_RNA) where: Base-Base interactions energy: -1009.613 where: short stacking energy: -441.321 Base-Backbone interact. energy: -1.150 local terms energy: -426.039197 where: bonds (distance) C4'-P energy: -82.292 bonds (distance) P-C4' energy: -70.136 flat angles C4'-P-C4' energy: -83.251 flat angles P-C4'-P energy: -60.410 tors. eta vs tors. theta energy: -129.950 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1395.086247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.086247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.253023 (E_RNA) where: Base-Base interactions energy: -1002.202 where: short stacking energy: -435.488 Base-Backbone interact. energy: -0.271 local terms energy: -396.779432 where: bonds (distance) C4'-P energy: -70.912 bonds (distance) P-C4' energy: -61.612 flat angles C4'-P-C4' energy: -83.206 flat angles P-C4'-P energy: -55.420 tors. eta vs tors. theta energy: -125.629 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1380.930656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.930656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.919159 (E_RNA) where: Base-Base interactions energy: -978.333 where: short stacking energy: -429.930 Base-Backbone interact. energy: -1.017 local terms energy: -402.569347 where: bonds (distance) C4'-P energy: -74.121 bonds (distance) P-C4' energy: -58.191 flat angles C4'-P-C4' energy: -86.944 flat angles P-C4'-P energy: -61.020 tors. eta vs tors. theta energy: -122.293 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. 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: -1343.129881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.129881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.639179 (E_RNA) where: Base-Base interactions energy: -953.639 where: short stacking energy: -399.681 Base-Backbone interact. energy: -0.483 local terms energy: -389.517052 where: bonds (distance) C4'-P energy: -67.083 bonds (distance) P-C4' energy: -64.429 flat angles C4'-P-C4' energy: -86.803 flat angles P-C4'-P energy: -53.211 tors. eta vs tors. theta energy: -117.991 Dist. restrs. and SS energy: 0.509 (S_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: 270 Temperature: 1.100000 Total energy: -1311.155632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.155632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.686596 (E_RNA) where: Base-Base interactions energy: -933.854 where: short stacking energy: -398.054 Base-Backbone interact. energy: -1.508 local terms energy: -376.324302 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -71.907 flat angles C4'-P-C4' energy: -81.419 flat angles P-C4'-P energy: -57.396 tors. eta vs tors. theta energy: -114.831 Dist. restrs. and SS energy: 0.531 (S_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: 270 Temperature: 1.150000 Total energy: -1281.520864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.520864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.361676 (E_RNA) where: Base-Base interactions energy: -905.056 where: short stacking energy: -389.773 Base-Backbone interact. energy: 0.478 local terms energy: -377.783705 where: bonds (distance) C4'-P energy: -60.024 bonds (distance) P-C4' energy: -67.486 flat angles C4'-P-C4' energy: -82.494 flat angles P-C4'-P energy: -52.697 tors. eta vs tors. theta energy: -115.082 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1228.085521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.085521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.242061 (E_RNA) where: Base-Base interactions energy: -869.467 where: short stacking energy: -361.063 Base-Backbone interact. energy: 5.951 local terms energy: -370.726043 where: bonds (distance) C4'-P energy: -69.790 bonds (distance) P-C4' energy: -62.376 flat angles C4'-P-C4' energy: -79.565 flat angles P-C4'-P energy: -48.293 tors. eta vs tors. theta energy: -110.703 Dist. restrs. and SS energy: 6.157 (S_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: -1159.122734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.122734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.075999 (E_RNA) where: Base-Base interactions energy: -835.825 where: short stacking energy: -350.701 Base-Backbone interact. energy: -0.198 local terms energy: -326.052712 where: bonds (distance) C4'-P energy: -59.616 bonds (distance) P-C4' energy: -62.581 flat angles C4'-P-C4' energy: -68.279 flat angles P-C4'-P energy: -47.099 tors. eta vs tors. theta energy: -88.478 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -999.960215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.960215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.477859 (E_RNA) where: Base-Base interactions energy: -690.673 where: short stacking energy: -268.383 Base-Backbone interact. energy: -2.214 local terms energy: -314.590033 where: bonds (distance) C4'-P energy: -62.433 bonds (distance) P-C4' energy: -65.704 flat angles C4'-P-C4' energy: -67.968 flat angles P-C4'-P energy: -52.922 tors. eta vs tors. theta energy: -65.563 Dist. restrs. and SS energy: 7.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -974.474375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.474375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.443528 (E_RNA) where: Base-Base interactions energy: -681.427 where: short stacking energy: -287.409 Base-Backbone interact. energy: -0.894 local terms energy: -295.122965 where: bonds (distance) C4'-P energy: -59.926 bonds (distance) P-C4' energy: -70.286 flat angles C4'-P-C4' energy: -59.747 flat angles P-C4'-P energy: -45.109 tors. eta vs tors. theta energy: -60.055 Dist. restrs. and SS energy: 2.969 (S_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: 271 Temperature: 0.900000 Total energy: -1447.668514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.668514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.842042 (E_RNA) where: Base-Base interactions energy: -1020.991 where: short stacking energy: -440.683 Base-Backbone interact. energy: -0.536 local terms energy: -426.315337 where: bonds (distance) C4'-P energy: -71.407 bonds (distance) P-C4' energy: -78.848 flat angles C4'-P-C4' energy: -81.396 flat angles P-C4'-P energy: -71.344 tors. eta vs tors. theta energy: -123.321 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1392.157984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.157984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.620329 (E_RNA) where: Base-Base interactions energy: -981.493 where: short stacking energy: -425.059 Base-Backbone interact. energy: -0.165 local terms energy: -410.961707 where: bonds (distance) C4'-P energy: -80.955 bonds (distance) P-C4' energy: -71.924 flat angles C4'-P-C4' energy: -80.712 flat angles P-C4'-P energy: -60.337 tors. eta vs tors. theta energy: -117.034 Dist. restrs. and SS energy: 0.462 (S_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: 271 Temperature: 1.000000 Total energy: -1378.944260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.944260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.169154 (E_RNA) where: Base-Base interactions energy: -978.610 where: short stacking energy: -442.104 Base-Backbone interact. energy: -0.416 local terms energy: -403.143248 where: bonds (distance) C4'-P energy: -59.638 bonds (distance) P-C4' energy: -78.185 flat angles C4'-P-C4' energy: -80.975 flat angles P-C4'-P energy: -55.491 tors. eta vs tors. theta energy: -128.855 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. 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: -1338.036612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.036612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.914553 (E_RNA) where: Base-Base interactions energy: -931.269 where: short stacking energy: -403.758 Base-Backbone interact. energy: -0.389 local terms energy: -407.256659 where: bonds (distance) C4'-P energy: -64.995 bonds (distance) P-C4' energy: -73.718 flat angles C4'-P-C4' energy: -88.666 flat angles P-C4'-P energy: -61.834 tors. eta vs tors. theta energy: -118.045 Dist. restrs. and SS energy: 0.878 (S_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: 271 Temperature: 1.100000 Total energy: -1309.078385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.078385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.575101 (E_RNA) where: Base-Base interactions energy: -917.080 where: short stacking energy: -395.467 Base-Backbone interact. energy: -0.862 local terms energy: -391.632857 where: bonds (distance) C4'-P energy: -66.877 bonds (distance) P-C4' energy: -72.855 flat angles C4'-P-C4' energy: -78.110 flat angles P-C4'-P energy: -55.680 tors. eta vs tors. theta energy: -118.110 Dist. restrs. and SS energy: 0.497 (S_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: 271 Temperature: 1.150000 Total energy: -1290.306566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.306566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.915263 (E_RNA) where: Base-Base interactions energy: -906.568 where: short stacking energy: -398.518 Base-Backbone interact. energy: -2.638 local terms energy: -381.709188 where: bonds (distance) C4'-P energy: -65.717 bonds (distance) P-C4' energy: -63.895 flat angles C4'-P-C4' energy: -84.284 flat angles P-C4'-P energy: -46.365 tors. eta vs tors. theta energy: -121.448 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1194.984567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.984567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.244735 (E_RNA) where: Base-Base interactions energy: -842.948 where: short stacking energy: -339.621 Base-Backbone interact. energy: -0.716 local terms energy: -355.580522 where: bonds (distance) C4'-P energy: -67.004 bonds (distance) P-C4' energy: -69.264 flat angles C4'-P-C4' energy: -74.583 flat angles P-C4'-P energy: -43.791 tors. eta vs tors. theta energy: -100.939 Dist. restrs. and SS energy: 4.260 (S_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: -1181.839003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.839003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.206146 (E_RNA) where: Base-Base interactions energy: -821.971 where: short stacking energy: -349.909 Base-Backbone interact. energy: -2.567 local terms energy: -358.667521 where: bonds (distance) C4'-P energy: -65.223 bonds (distance) P-C4' energy: -61.631 flat angles C4'-P-C4' energy: -78.338 flat angles P-C4'-P energy: -54.205 tors. eta vs tors. theta energy: -99.270 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1036.950513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.950513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.055745 (E_RNA) where: Base-Base interactions energy: -742.177 where: short stacking energy: -292.492 Base-Backbone interact. energy: -0.732 local terms energy: -299.147256 where: bonds (distance) C4'-P energy: -58.693 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -61.704 flat angles P-C4'-P energy: -46.596 tors. eta vs tors. theta energy: -79.795 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -942.539366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.539366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.920359 (E_RNA) where: Base-Base interactions energy: -683.092 where: short stacking energy: -272.368 Base-Backbone interact. energy: -1.042 local terms energy: -260.787273 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -69.951 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: 2.381 (S_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: 272 Temperature: 0.900000 Total energy: -1430.729312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.729312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.148322 (E_RNA) where: Base-Base interactions energy: -1013.043 where: short stacking energy: -422.967 Base-Backbone interact. energy: -1.360 local terms energy: -416.746064 where: bonds (distance) C4'-P energy: -68.873 bonds (distance) P-C4' energy: -79.371 flat angles C4'-P-C4' energy: -90.006 flat angles P-C4'-P energy: -51.660 tors. eta vs tors. theta energy: -126.836 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1401.221031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.221031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.607988 (E_RNA) where: Base-Base interactions energy: -972.113 where: short stacking energy: -432.430 Base-Backbone interact. energy: -2.612 local terms energy: -426.882593 where: bonds (distance) C4'-P energy: -75.702 bonds (distance) P-C4' energy: -74.607 flat angles C4'-P-C4' energy: -91.065 flat angles P-C4'-P energy: -64.343 tors. eta vs tors. theta energy: -121.166 Dist. restrs. and SS energy: 0.387 (S_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: -1365.746311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.746311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.176616 (E_RNA) where: Base-Base interactions energy: -960.705 where: short stacking energy: -411.272 Base-Backbone interact. energy: -1.635 local terms energy: -403.836569 where: bonds (distance) C4'-P energy: -59.101 bonds (distance) P-C4' energy: -73.835 flat angles C4'-P-C4' energy: -87.328 flat angles P-C4'-P energy: -65.159 tors. eta vs tors. theta energy: -118.413 Dist. restrs. and SS energy: 0.430 (S_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: 272 Temperature: 1.050000 Total energy: -1355.917703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.917703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.153503 (E_RNA) where: Base-Base interactions energy: -963.032 where: short stacking energy: -420.064 Base-Backbone interact. energy: -0.573 local terms energy: -397.548478 where: bonds (distance) C4'-P energy: -70.723 bonds (distance) P-C4' energy: -75.360 flat angles C4'-P-C4' energy: -74.257 flat angles P-C4'-P energy: -53.562 tors. eta vs tors. theta energy: -123.646 Dist. restrs. and SS energy: 5.236 (S_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: 272 Temperature: 1.100000 Total energy: -1323.493589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.493589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.178431 (E_RNA) where: Base-Base interactions energy: -927.534 where: short stacking energy: -402.011 Base-Backbone interact. energy: -0.667 local terms energy: -395.977811 where: bonds (distance) C4'-P energy: -66.830 bonds (distance) P-C4' energy: -65.769 flat angles C4'-P-C4' energy: -87.063 flat angles P-C4'-P energy: -51.039 tors. eta vs tors. theta energy: -125.277 Dist. restrs. and SS energy: 0.685 (S_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: 272 Temperature: 1.150000 Total energy: -1268.120421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.120421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.831582 (E_RNA) where: Base-Base interactions energy: -887.641 where: short stacking energy: -378.465 Base-Backbone interact. energy: -0.994 local terms energy: -380.196803 where: bonds (distance) C4'-P energy: -66.183 bonds (distance) P-C4' energy: -65.262 flat angles C4'-P-C4' energy: -82.719 flat angles P-C4'-P energy: -50.875 tors. eta vs tors. theta energy: -115.158 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1218.000808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.000808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.194733 (E_RNA) where: Base-Base interactions energy: -873.729 where: short stacking energy: -364.822 Base-Backbone interact. energy: 1.657 local terms energy: -351.123125 where: bonds (distance) C4'-P energy: -66.947 bonds (distance) P-C4' energy: -70.562 flat angles C4'-P-C4' energy: -69.815 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -105.028 Dist. restrs. and SS energy: 5.194 (S_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: -1158.494578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.494578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.718094 (E_RNA) where: Base-Base interactions energy: -831.425 where: short stacking energy: -358.898 Base-Backbone interact. energy: -0.358 local terms energy: -328.935010 where: bonds (distance) C4'-P energy: -56.665 bonds (distance) P-C4' energy: -70.657 flat angles C4'-P-C4' energy: -65.895 flat angles P-C4'-P energy: -40.336 tors. eta vs tors. theta energy: -95.382 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1025.938525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.938525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.129598 (E_RNA) where: Base-Base interactions energy: -726.129 where: short stacking energy: -294.053 Base-Backbone interact. energy: 3.777 local terms energy: -306.777777 where: bonds (distance) C4'-P energy: -57.535 bonds (distance) P-C4' energy: -61.446 flat angles C4'-P-C4' energy: -67.279 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -83.022 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -928.064457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.064457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.324475 (E_RNA) where: Base-Base interactions energy: -652.005 where: short stacking energy: -286.523 Base-Backbone interact. energy: 2.690 local terms energy: -282.009656 where: bonds (distance) C4'-P energy: -52.099 bonds (distance) P-C4' energy: -57.522 flat angles C4'-P-C4' energy: -64.506 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -67.484 Dist. restrs. and SS energy: 3.260 (S_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: 273 Temperature: 0.900000 Total energy: -1436.113034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.113034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.733933 (E_RNA) where: Base-Base interactions energy: -1009.622 where: short stacking energy: -430.192 Base-Backbone interact. energy: -1.733 local terms energy: -425.378761 where: bonds (distance) C4'-P energy: -70.891 bonds (distance) P-C4' energy: -78.476 flat angles C4'-P-C4' energy: -87.206 flat angles P-C4'-P energy: -64.028 tors. eta vs tors. theta energy: -124.778 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1397.162641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.162641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.883429 (E_RNA) where: Base-Base interactions energy: -967.971 where: short stacking energy: -424.938 Base-Backbone interact. energy: -1.193 local terms energy: -428.719535 where: bonds (distance) C4'-P energy: -65.305 bonds (distance) P-C4' energy: -84.873 flat angles C4'-P-C4' energy: -91.040 flat angles P-C4'-P energy: -64.300 tors. eta vs tors. theta energy: -123.201 Dist. restrs. and SS energy: 0.721 (S_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: -1385.710425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.710425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.259750 (E_RNA) where: Base-Base interactions energy: -970.059 where: short stacking energy: -426.660 Base-Backbone interact. energy: -1.010 local terms energy: -415.190490 where: bonds (distance) C4'-P energy: -72.814 bonds (distance) P-C4' energy: -76.460 flat angles C4'-P-C4' energy: -85.542 flat angles P-C4'-P energy: -52.245 tors. eta vs tors. theta energy: -128.130 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1379.067322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.067322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.330947 (E_RNA) where: Base-Base interactions energy: -950.570 where: short stacking energy: -418.561 Base-Backbone interact. energy: 0.160 local terms energy: -432.920835 where: bonds (distance) C4'-P energy: -70.738 bonds (distance) P-C4' energy: -82.805 flat angles C4'-P-C4' energy: -93.497 flat angles P-C4'-P energy: -55.953 tors. eta vs tors. theta energy: -129.928 Dist. restrs. and SS energy: 4.264 (S_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: 273 Temperature: 1.100000 Total energy: -1330.836316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.836316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.412058 (E_RNA) where: Base-Base interactions energy: -953.354 where: short stacking energy: -420.386 Base-Backbone interact. energy: -2.528 local terms energy: -375.530706 where: bonds (distance) C4'-P energy: -66.403 bonds (distance) P-C4' energy: -74.678 flat angles C4'-P-C4' energy: -75.011 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -120.765 Dist. restrs. and SS energy: 0.576 (S_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: 273 Temperature: 1.150000 Total energy: -1294.010077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.010077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.455818 (E_RNA) where: Base-Base interactions energy: -907.185 where: short stacking energy: -408.440 Base-Backbone interact. energy: 2.188 local terms energy: -390.458486 where: bonds (distance) C4'-P energy: -68.871 bonds (distance) P-C4' energy: -80.441 flat angles C4'-P-C4' energy: -70.131 flat angles P-C4'-P energy: -53.196 tors. eta vs tors. theta energy: -117.819 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1208.178157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.178157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.381675 (E_RNA) where: Base-Base interactions energy: -842.428 where: short stacking energy: -342.218 Base-Backbone interact. energy: 0.382 local terms energy: -373.334784 where: bonds (distance) C4'-P energy: -64.147 bonds (distance) P-C4' energy: -63.226 flat angles C4'-P-C4' energy: -78.287 flat angles P-C4'-P energy: -59.957 tors. eta vs tors. theta energy: -107.717 Dist. restrs. and SS energy: 7.204 (S_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: 273 Temperature: 1.250000 Total energy: -1176.182982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.182982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.749813 (E_RNA) where: Base-Base interactions energy: -823.826 where: short stacking energy: -358.728 Base-Backbone interact. energy: 2.256 local terms energy: -356.180645 where: bonds (distance) C4'-P energy: -55.754 bonds (distance) P-C4' energy: -72.380 flat angles C4'-P-C4' energy: -77.775 flat angles P-C4'-P energy: -51.856 tors. eta vs tors. theta energy: -98.416 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1044.635148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.635148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.405966 (E_RNA) where: Base-Base interactions energy: -750.145 where: short stacking energy: -310.581 Base-Backbone interact. energy: 2.116 local terms energy: -300.376432 where: bonds (distance) C4'-P energy: -62.627 bonds (distance) P-C4' energy: -60.496 flat angles C4'-P-C4' energy: -67.026 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -73.326 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -908.711209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.711209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.131272 (E_RNA) where: Base-Base interactions energy: -646.251 where: short stacking energy: -262.441 Base-Backbone interact. energy: -1.855 local terms energy: -263.025227 where: bonds (distance) C4'-P energy: -58.305 bonds (distance) P-C4' energy: -63.887 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 2.420 (S_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: 274 Temperature: 0.900000 Total energy: -1443.604194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.604194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.958990 (E_RNA) where: Base-Base interactions energy: -1003.143 where: short stacking energy: -444.719 Base-Backbone interact. energy: -1.768 local terms energy: -439.047934 where: bonds (distance) C4'-P energy: -79.175 bonds (distance) P-C4' energy: -81.333 flat angles C4'-P-C4' energy: -89.209 flat angles P-C4'-P energy: -63.998 tors. eta vs tors. theta energy: -125.333 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1421.198466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.198466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.685198 (E_RNA) where: Base-Base interactions energy: -989.907 where: short stacking energy: -423.616 Base-Backbone interact. energy: -0.996 local terms energy: -430.782081 where: bonds (distance) C4'-P energy: -78.008 bonds (distance) P-C4' energy: -85.639 flat angles C4'-P-C4' energy: -91.166 flat angles P-C4'-P energy: -57.381 tors. eta vs tors. theta energy: -118.589 Dist. restrs. and SS energy: 0.487 (S_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: -1387.890173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.890173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.314943 (E_RNA) where: Base-Base interactions energy: -976.150 where: short stacking energy: -431.707 Base-Backbone interact. energy: -1.193 local terms energy: -410.971349 where: bonds (distance) C4'-P energy: -71.189 bonds (distance) P-C4' energy: -64.704 flat angles C4'-P-C4' energy: -87.135 flat angles P-C4'-P energy: -58.420 tors. eta vs tors. theta energy: -129.524 Dist. restrs. and SS energy: 0.425 (S_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: 274 Temperature: 1.050000 Total energy: -1377.364961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.364961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.451924 (E_RNA) where: Base-Base interactions energy: -952.256 where: short stacking energy: -411.857 Base-Backbone interact. energy: -2.599 local terms energy: -426.596907 where: bonds (distance) C4'-P energy: -79.616 bonds (distance) P-C4' energy: -78.496 flat angles C4'-P-C4' energy: -86.121 flat angles P-C4'-P energy: -53.819 tors. eta vs tors. theta energy: -128.544 Dist. restrs. and SS energy: 4.087 (S_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: 274 Temperature: 1.100000 Total energy: -1305.683293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.683293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.027727 (E_RNA) where: Base-Base interactions energy: -922.623 where: short stacking energy: -395.595 Base-Backbone interact. energy: -0.192 local terms energy: -383.211815 where: bonds (distance) C4'-P energy: -70.194 bonds (distance) P-C4' energy: -64.079 flat angles C4'-P-C4' energy: -85.698 flat angles P-C4'-P energy: -53.476 tors. eta vs tors. theta energy: -109.765 Dist. restrs. and SS energy: 0.344 (S_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: 274 Temperature: 1.150000 Total energy: -1261.960269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.960269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.249285 (E_RNA) where: Base-Base interactions energy: -900.665 where: short stacking energy: -386.753 Base-Backbone interact. energy: 0.145 local terms energy: -361.728726 where: bonds (distance) C4'-P energy: -58.163 bonds (distance) P-C4' energy: -68.075 flat angles C4'-P-C4' energy: -80.233 flat angles P-C4'-P energy: -45.900 tors. eta vs tors. theta energy: -109.357 Dist. restrs. and SS energy: 0.289 (S_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: 274 Temperature: 1.200000 Total energy: -1160.618019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.618019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.837000 (E_RNA) where: Base-Base interactions energy: -814.345 where: short stacking energy: -329.047 Base-Backbone interact. energy: 1.830 local terms energy: -350.321426 where: bonds (distance) C4'-P energy: -69.246 bonds (distance) P-C4' energy: -64.289 flat angles C4'-P-C4' energy: -78.312 flat angles P-C4'-P energy: -46.756 tors. eta vs tors. theta energy: -91.718 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1181.387116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.387116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.345668 (E_RNA) where: Base-Base interactions energy: -854.224 where: short stacking energy: -343.831 Base-Backbone interact. energy: -0.338 local terms energy: -333.783589 where: bonds (distance) C4'-P energy: -62.873 bonds (distance) P-C4' energy: -57.098 flat angles C4'-P-C4' energy: -61.797 flat angles P-C4'-P energy: -53.688 tors. eta vs tors. theta energy: -98.328 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1075.048135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.048135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.378940 (E_RNA) where: Base-Base interactions energy: -760.302 where: short stacking energy: -334.118 Base-Backbone interact. energy: -0.185 local terms energy: -322.892188 where: bonds (distance) C4'-P energy: -61.935 bonds (distance) P-C4' energy: -57.906 flat angles C4'-P-C4' energy: -72.173 flat angles P-C4'-P energy: -41.501 tors. eta vs tors. theta energy: -89.377 Dist. restrs. and SS energy: 8.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -938.115344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.115344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.099819 (E_RNA) where: Base-Base interactions energy: -653.314 where: short stacking energy: -264.682 Base-Backbone interact. energy: -3.069 local terms energy: -284.717672 where: bonds (distance) C4'-P energy: -62.568 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -75.056 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -59.007 Dist. restrs. and SS energy: 2.984 (S_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: 275 Temperature: 0.900000 Total energy: -1425.442972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.442972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.794136 (E_RNA) where: Base-Base interactions energy: -1000.849 where: short stacking energy: -425.328 Base-Backbone interact. energy: -1.500 local terms energy: -423.445853 where: bonds (distance) C4'-P energy: -77.757 bonds (distance) P-C4' energy: -75.030 flat angles C4'-P-C4' energy: -83.845 flat angles P-C4'-P energy: -60.300 tors. eta vs tors. theta energy: -126.514 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1390.520364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.520364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.151875 (E_RNA) where: Base-Base interactions energy: -966.754 where: short stacking energy: -425.956 Base-Backbone interact. energy: 0.118 local terms energy: -424.516123 where: bonds (distance) C4'-P energy: -79.250 bonds (distance) P-C4' energy: -77.556 flat angles C4'-P-C4' energy: -82.376 flat angles P-C4'-P energy: -64.014 tors. eta vs tors. theta energy: -121.320 Dist. restrs. and SS energy: 0.632 (S_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: -1380.061870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.061870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.229813 (E_RNA) where: Base-Base interactions energy: -968.089 where: short stacking energy: -422.572 Base-Backbone interact. energy: -2.023 local terms energy: -411.117190 where: bonds (distance) C4'-P energy: -71.143 bonds (distance) P-C4' energy: -70.409 flat angles C4'-P-C4' energy: -80.791 flat angles P-C4'-P energy: -66.074 tors. eta vs tors. theta energy: -122.699 Dist. restrs. and SS energy: 1.168 (S_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: 275 Temperature: 1.050000 Total energy: -1351.377170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.377170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.668658 (E_RNA) where: Base-Base interactions energy: -959.171 where: short stacking energy: -415.125 Base-Backbone interact. energy: 1.517 local terms energy: -397.015014 where: bonds (distance) C4'-P energy: -60.474 bonds (distance) P-C4' energy: -69.108 flat angles C4'-P-C4' energy: -79.987 flat angles P-C4'-P energy: -60.635 tors. eta vs tors. theta energy: -126.811 Dist. restrs. and SS energy: 3.291 (S_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: 275 Temperature: 1.100000 Total energy: -1317.472716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.472716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.752137 (E_RNA) where: Base-Base interactions energy: -939.601 where: short stacking energy: -409.960 Base-Backbone interact. energy: 1.074 local terms energy: -379.225183 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -68.425 flat angles C4'-P-C4' energy: -80.448 flat angles P-C4'-P energy: -51.982 tors. eta vs tors. theta energy: -122.964 Dist. restrs. and SS energy: 0.279 (S_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: 275 Temperature: 1.150000 Total energy: -1262.612939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.612939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.759678 (E_RNA) where: Base-Base interactions energy: -896.052 where: short stacking energy: -385.878 Base-Backbone interact. energy: -0.412 local terms energy: -367.296503 where: bonds (distance) C4'-P energy: -60.357 bonds (distance) P-C4' energy: -63.731 flat angles C4'-P-C4' energy: -92.058 flat angles P-C4'-P energy: -45.507 tors. eta vs tors. theta energy: -105.643 Dist. restrs. and SS energy: 1.147 (S_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: 275 Temperature: 1.200000 Total energy: -1174.631436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.631436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.249859 (E_RNA) where: Base-Base interactions energy: -816.317 where: short stacking energy: -332.047 Base-Backbone interact. energy: -1.065 local terms energy: -360.868045 where: bonds (distance) C4'-P energy: -75.373 bonds (distance) P-C4' energy: -82.916 flat angles C4'-P-C4' energy: -60.586 flat angles P-C4'-P energy: -46.043 tors. eta vs tors. theta energy: -95.950 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1169.071611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.071611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.551735 (E_RNA) where: Base-Base interactions energy: -806.728 where: short stacking energy: -326.555 Base-Backbone interact. energy: -0.332 local terms energy: -368.491861 where: bonds (distance) C4'-P energy: -65.042 bonds (distance) P-C4' energy: -72.194 flat angles C4'-P-C4' energy: -82.692 flat angles P-C4'-P energy: -49.566 tors. eta vs tors. theta energy: -98.998 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -992.806480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.806480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.309476 (E_RNA) where: Base-Base interactions energy: -706.451 where: short stacking energy: -300.577 Base-Backbone interact. energy: -1.770 local terms energy: -290.088041 where: bonds (distance) C4'-P energy: -56.862 bonds (distance) P-C4' energy: -55.565 flat angles C4'-P-C4' energy: -66.647 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -81.357 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -974.544379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.544379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.101686 (E_RNA) where: Base-Base interactions energy: -679.500 where: short stacking energy: -271.930 Base-Backbone interact. energy: -1.339 local terms energy: -294.263135 where: bonds (distance) C4'-P energy: -57.449 bonds (distance) P-C4' energy: -67.546 flat angles C4'-P-C4' energy: -67.725 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -65.039 Dist. restrs. and SS energy: 0.557 (S_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: 276 Temperature: 0.900000 Total energy: -1452.617126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.617126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.325912 (E_RNA) where: Base-Base interactions energy: -1015.042 where: short stacking energy: -437.501 Base-Backbone interact. energy: -1.505 local terms energy: -436.778618 where: bonds (distance) C4'-P energy: -71.287 bonds (distance) P-C4' energy: -81.300 flat angles C4'-P-C4' energy: -94.222 flat angles P-C4'-P energy: -59.982 tors. eta vs tors. theta energy: -129.986 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1399.574648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.574648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.809349 (E_RNA) where: Base-Base interactions energy: -974.950 where: short stacking energy: -426.671 Base-Backbone interact. energy: -0.171 local terms energy: -424.688190 where: bonds (distance) C4'-P energy: -78.742 bonds (distance) P-C4' energy: -82.498 flat angles C4'-P-C4' energy: -82.208 flat angles P-C4'-P energy: -59.741 tors. eta vs tors. theta energy: -121.499 Dist. restrs. and SS energy: 0.235 (S_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: -1374.447760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.447760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.043314 (E_RNA) where: Base-Base interactions energy: -978.936 where: short stacking energy: -425.395 Base-Backbone interact. energy: -0.538 local terms energy: -395.568682 where: bonds (distance) C4'-P energy: -62.609 bonds (distance) P-C4' energy: -73.471 flat angles C4'-P-C4' energy: -86.183 flat angles P-C4'-P energy: -60.536 tors. eta vs tors. theta energy: -112.770 Dist. restrs. and SS energy: 0.596 (S_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: 276 Temperature: 1.050000 Total energy: -1357.317479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.317479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.887682 (E_RNA) where: Base-Base interactions energy: -957.638 where: short stacking energy: -418.353 Base-Backbone interact. energy: 0.122 local terms energy: -403.372126 where: bonds (distance) C4'-P energy: -74.532 bonds (distance) P-C4' energy: -67.924 flat angles C4'-P-C4' energy: -84.446 flat angles P-C4'-P energy: -53.826 tors. eta vs tors. theta energy: -122.645 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1301.348556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.348556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.043115 (E_RNA) where: Base-Base interactions energy: -926.016 where: short stacking energy: -396.240 Base-Backbone interact. energy: -0.858 local terms energy: -375.168729 where: bonds (distance) C4'-P energy: -57.440 bonds (distance) P-C4' energy: -67.427 flat angles C4'-P-C4' energy: -87.584 flat angles P-C4'-P energy: -46.340 tors. eta vs tors. theta energy: -116.377 Dist. restrs. and SS energy: 0.695 (S_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: 276 Temperature: 1.150000 Total energy: -1260.865126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.865126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.614398 (E_RNA) where: Base-Base interactions energy: -897.062 where: short stacking energy: -401.753 Base-Backbone interact. energy: -0.249 local terms energy: -365.303722 where: bonds (distance) C4'-P energy: -50.780 bonds (distance) P-C4' energy: -67.868 flat angles C4'-P-C4' energy: -80.082 flat angles P-C4'-P energy: -50.720 tors. eta vs tors. theta energy: -115.853 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1184.064957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.064957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.470973 (E_RNA) where: Base-Base interactions energy: -854.054 where: short stacking energy: -364.772 Base-Backbone interact. energy: -0.181 local terms energy: -333.235722 where: bonds (distance) C4'-P energy: -58.113 bonds (distance) P-C4' energy: -59.201 flat angles C4'-P-C4' energy: -71.281 flat angles P-C4'-P energy: -52.534 tors. eta vs tors. theta energy: -92.106 Dist. restrs. and SS energy: 3.406 (S_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: 276 Temperature: 1.250000 Total energy: -1110.228420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.228420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.077264 (E_RNA) where: Base-Base interactions energy: -773.663 where: short stacking energy: -317.316 Base-Backbone interact. energy: -0.219 local terms energy: -337.194929 where: bonds (distance) C4'-P energy: -66.889 bonds (distance) P-C4' energy: -61.598 flat angles C4'-P-C4' energy: -77.902 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -92.634 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1010.289460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.289460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.737599 (E_RNA) where: Base-Base interactions energy: -716.127 where: short stacking energy: -287.997 Base-Backbone interact. energy: -0.976 local terms energy: -294.634223 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -70.731 flat angles C4'-P-C4' energy: -62.684 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -74.529 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -970.105253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.105253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.919728 (E_RNA) where: Base-Base interactions energy: -673.271 where: short stacking energy: -277.313 Base-Backbone interact. energy: 0.627 local terms energy: -299.275921 where: bonds (distance) C4'-P energy: -51.305 bonds (distance) P-C4' energy: -67.634 flat angles C4'-P-C4' energy: -63.875 flat angles P-C4'-P energy: -44.620 tors. eta vs tors. theta energy: -71.842 Dist. restrs. and SS energy: 1.814 (S_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: 277 Temperature: 0.900000 Total energy: -1448.708693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.708693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.123821 (E_RNA) where: Base-Base interactions energy: -1019.226 where: short stacking energy: -447.421 Base-Backbone interact. energy: -0.550 local terms energy: -429.347976 where: bonds (distance) C4'-P energy: -76.680 bonds (distance) P-C4' energy: -73.535 flat angles C4'-P-C4' energy: -92.864 flat angles P-C4'-P energy: -60.666 tors. eta vs tors. theta energy: -125.604 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1421.423403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.423403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.143922 (E_RNA) where: Base-Base interactions energy: -1000.250 where: short stacking energy: -439.881 Base-Backbone interact. energy: 0.080 local terms energy: -421.974427 where: bonds (distance) C4'-P energy: -83.420 bonds (distance) P-C4' energy: -69.912 flat angles C4'-P-C4' energy: -84.046 flat angles P-C4'-P energy: -60.178 tors. eta vs tors. theta energy: -124.419 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1365.036629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.036629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.217638 (E_RNA) where: Base-Base interactions energy: -970.926 where: short stacking energy: -411.317 Base-Backbone interact. energy: -0.932 local terms energy: -393.359791 where: bonds (distance) C4'-P energy: -67.406 bonds (distance) P-C4' energy: -66.752 flat angles C4'-P-C4' energy: -90.448 flat angles P-C4'-P energy: -56.088 tors. eta vs tors. theta energy: -112.665 Dist. restrs. and SS energy: 0.181 (S_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: 277 Temperature: 1.050000 Total energy: -1322.759156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.759156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.288110 (E_RNA) where: Base-Base interactions energy: -933.927 where: short stacking energy: -401.941 Base-Backbone interact. energy: -0.161 local terms energy: -394.199634 where: bonds (distance) C4'-P energy: -72.293 bonds (distance) P-C4' energy: -80.647 flat angles C4'-P-C4' energy: -80.015 flat angles P-C4'-P energy: -48.443 tors. eta vs tors. theta energy: -112.802 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1303.686569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.686569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.949588 (E_RNA) where: Base-Base interactions energy: -916.931 where: short stacking energy: -388.549 Base-Backbone interact. energy: -1.430 local terms energy: -385.589073 where: bonds (distance) C4'-P energy: -63.716 bonds (distance) P-C4' energy: -71.180 flat angles C4'-P-C4' energy: -87.248 flat angles P-C4'-P energy: -43.758 tors. eta vs tors. theta energy: -119.687 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1218.498936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.498936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.892301 (E_RNA) where: Base-Base interactions energy: -872.384 where: short stacking energy: -355.654 Base-Backbone interact. energy: -1.010 local terms energy: -350.498133 where: bonds (distance) C4'-P energy: -65.414 bonds (distance) P-C4' energy: -64.038 flat angles C4'-P-C4' energy: -78.080 flat angles P-C4'-P energy: -45.381 tors. eta vs tors. theta energy: -97.584 Dist. restrs. and SS energy: 5.393 (S_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: 277 Temperature: 1.200000 Total energy: -1255.793013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.793013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.898026 (E_RNA) where: Base-Base interactions energy: -875.986 where: short stacking energy: -371.163 Base-Backbone interact. energy: -1.278 local terms energy: -379.633239 where: bonds (distance) C4'-P energy: -71.567 bonds (distance) P-C4' energy: -65.182 flat angles C4'-P-C4' energy: -80.689 flat angles P-C4'-P energy: -50.209 tors. eta vs tors. theta energy: -111.986 Dist. restrs. and SS energy: 1.105 (S_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: 277 Temperature: 1.250000 Total energy: -1091.859417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.859417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.362695 (E_RNA) where: Base-Base interactions energy: -762.033 where: short stacking energy: -314.950 Base-Backbone interact. energy: 1.136 local terms energy: -335.465806 where: bonds (distance) C4'-P energy: -62.366 bonds (distance) P-C4' energy: -77.876 flat angles C4'-P-C4' energy: -75.978 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -85.692 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1005.408879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.408879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.454426 (E_RNA) where: Base-Base interactions energy: -709.275 where: short stacking energy: -302.003 Base-Backbone interact. energy: -1.630 local terms energy: -295.549334 where: bonds (distance) C4'-P energy: -60.000 bonds (distance) P-C4' energy: -58.415 flat angles C4'-P-C4' energy: -70.329 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -73.725 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -969.872416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.872416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.892550 (E_RNA) where: Base-Base interactions energy: -677.925 where: short stacking energy: -286.335 Base-Backbone interact. energy: -2.518 local terms energy: -293.449754 where: bonds (distance) C4'-P energy: -61.739 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -68.420 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -64.274 Dist. restrs. and SS energy: 4.020 (S_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: 278 Temperature: 0.900000 Total energy: -1441.152350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.152350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.435561 (E_RNA) where: Base-Base interactions energy: -1004.895 where: short stacking energy: -439.189 Base-Backbone interact. energy: -0.398 local terms energy: -436.142761 where: bonds (distance) C4'-P energy: -75.354 bonds (distance) P-C4' energy: -74.049 flat angles C4'-P-C4' energy: -91.175 flat angles P-C4'-P energy: -65.550 tors. eta vs tors. theta energy: -130.015 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1411.181598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.181598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.490294 (E_RNA) where: Base-Base interactions energy: -988.643 where: short stacking energy: -437.964 Base-Backbone interact. energy: 1.243 local terms energy: -424.090283 where: bonds (distance) C4'-P energy: -74.807 bonds (distance) P-C4' energy: -72.218 flat angles C4'-P-C4' energy: -89.915 flat angles P-C4'-P energy: -60.983 tors. eta vs tors. theta energy: -126.167 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1394.158320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.158320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.307774 (E_RNA) where: Base-Base interactions energy: -1006.179 where: short stacking energy: -443.737 Base-Backbone interact. energy: 0.299 local terms energy: -389.428278 where: bonds (distance) C4'-P energy: -69.937 bonds (distance) P-C4' energy: -64.899 flat angles C4'-P-C4' energy: -75.651 flat angles P-C4'-P energy: -59.997 tors. eta vs tors. theta energy: -118.945 Dist. restrs. and SS energy: 1.149 (S_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: 278 Temperature: 1.050000 Total energy: -1339.811538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.811538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.357380 (E_RNA) where: Base-Base interactions energy: -946.920 where: short stacking energy: -408.638 Base-Backbone interact. energy: 8.647 local terms energy: -402.084674 where: bonds (distance) C4'-P energy: -73.512 bonds (distance) P-C4' energy: -73.937 flat angles C4'-P-C4' energy: -83.042 flat angles P-C4'-P energy: -54.365 tors. eta vs tors. theta energy: -117.229 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1311.882484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.882484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.437156 (E_RNA) where: Base-Base interactions energy: -922.711 where: short stacking energy: -390.756 Base-Backbone interact. energy: -0.599 local terms energy: -389.127151 where: bonds (distance) C4'-P energy: -68.117 bonds (distance) P-C4' energy: -68.621 flat angles C4'-P-C4' energy: -81.386 flat angles P-C4'-P energy: -53.939 tors. eta vs tors. theta energy: -117.064 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1268.420628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.420628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.792968 (E_RNA) where: Base-Base interactions energy: -897.806 where: short stacking energy: -362.379 Base-Backbone interact. energy: -0.820 local terms energy: -373.167091 where: bonds (distance) C4'-P energy: -70.576 bonds (distance) P-C4' energy: -69.635 flat angles C4'-P-C4' energy: -83.770 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -106.918 Dist. restrs. and SS energy: 3.372 (S_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: 278 Temperature: 1.200000 Total energy: -1234.809559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.809559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.373906 (E_RNA) where: Base-Base interactions energy: -851.776 where: short stacking energy: -368.409 Base-Backbone interact. energy: -2.696 local terms energy: -380.901762 where: bonds (distance) C4'-P energy: -67.915 bonds (distance) P-C4' energy: -72.596 flat angles C4'-P-C4' energy: -84.201 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -112.050 Dist. restrs. and SS energy: 0.564 (S_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: 278 Temperature: 1.250000 Total energy: -1129.871476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.871476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.622955 (E_RNA) where: Base-Base interactions energy: -790.028 where: short stacking energy: -328.536 Base-Backbone interact. energy: -0.153 local terms energy: -342.442289 where: bonds (distance) C4'-P energy: -62.488 bonds (distance) P-C4' energy: -65.084 flat angles C4'-P-C4' energy: -78.012 flat angles P-C4'-P energy: -44.397 tors. eta vs tors. theta energy: -92.461 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1015.547286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.547286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.953685 (E_RNA) where: Base-Base interactions energy: -704.916 where: short stacking energy: -286.713 Base-Backbone interact. energy: -2.142 local terms energy: -316.896098 where: bonds (distance) C4'-P energy: -62.719 bonds (distance) P-C4' energy: -66.928 flat angles C4'-P-C4' energy: -61.999 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -83.539 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -975.200969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.200969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.170405 (E_RNA) where: Base-Base interactions energy: -675.815 where: short stacking energy: -269.360 Base-Backbone interact. energy: 0.713 local terms energy: -301.068078 where: bonds (distance) C4'-P energy: -63.678 bonds (distance) P-C4' energy: -66.812 flat angles C4'-P-C4' energy: -75.309 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -59.965 Dist. restrs. and SS energy: 0.969 (S_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: 279 Temperature: 0.900000 Total energy: -1449.812379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.812379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.001407 (E_RNA) where: Base-Base interactions energy: -1008.310 where: short stacking energy: -427.710 Base-Backbone interact. energy: -1.875 local terms energy: -439.816116 where: bonds (distance) C4'-P energy: -79.563 bonds (distance) P-C4' energy: -77.258 flat angles C4'-P-C4' energy: -92.555 flat angles P-C4'-P energy: -63.964 tors. eta vs tors. theta energy: -126.477 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1385.309032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.309032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.838075 (E_RNA) where: Base-Base interactions energy: -970.881 where: short stacking energy: -439.850 Base-Backbone interact. energy: -1.291 local terms energy: -413.665902 where: bonds (distance) C4'-P energy: -73.224 bonds (distance) P-C4' energy: -68.763 flat angles C4'-P-C4' energy: -83.912 flat angles P-C4'-P energy: -61.312 tors. eta vs tors. theta energy: -126.455 Dist. restrs. and SS energy: 0.529 (S_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: -1349.481941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.481941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.051841 (E_RNA) where: Base-Base interactions energy: -953.971 where: short stacking energy: -402.433 Base-Backbone interact. energy: -1.530 local terms energy: -394.550538 where: bonds (distance) C4'-P energy: -71.505 bonds (distance) P-C4' energy: -78.098 flat angles C4'-P-C4' energy: -85.493 flat angles P-C4'-P energy: -53.270 tors. eta vs tors. theta energy: -106.185 Dist. restrs. and SS energy: 0.570 (S_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: -1345.101207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.101207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.931323 (E_RNA) where: Base-Base interactions energy: -960.266 where: short stacking energy: -400.477 Base-Backbone interact. energy: 4.145 local terms energy: -389.810973 where: bonds (distance) C4'-P energy: -70.190 bonds (distance) P-C4' energy: -66.650 flat angles C4'-P-C4' energy: -78.532 flat angles P-C4'-P energy: -54.843 tors. eta vs tors. theta energy: -119.597 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1335.883225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.883225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.484062 (E_RNA) where: Base-Base interactions energy: -935.189 where: short stacking energy: -410.686 Base-Backbone interact. energy: -1.784 local terms energy: -399.510580 where: bonds (distance) C4'-P energy: -69.326 bonds (distance) P-C4' energy: -74.476 flat angles C4'-P-C4' energy: -78.751 flat angles P-C4'-P energy: -56.160 tors. eta vs tors. theta energy: -120.797 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1269.470775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.470775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.554879 (E_RNA) where: Base-Base interactions energy: -907.177 where: short stacking energy: -387.436 Base-Backbone interact. energy: -0.489 local terms energy: -366.889372 where: bonds (distance) C4'-P energy: -64.244 bonds (distance) P-C4' energy: -76.207 flat angles C4'-P-C4' energy: -68.617 flat angles P-C4'-P energy: -50.808 tors. eta vs tors. theta energy: -107.014 Dist. restrs. and SS energy: 5.084 (S_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: 279 Temperature: 1.200000 Total energy: -1205.707753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.707753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.434482 (E_RNA) where: Base-Base interactions energy: -846.852 where: short stacking energy: -355.961 Base-Backbone interact. energy: -0.003 local terms energy: -359.579545 where: bonds (distance) C4'-P energy: -71.645 bonds (distance) P-C4' energy: -63.995 flat angles C4'-P-C4' energy: -75.312 flat angles P-C4'-P energy: -50.136 tors. eta vs tors. theta energy: -98.491 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1078.596902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.596902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.358012 (E_RNA) where: Base-Base interactions energy: -751.435 where: short stacking energy: -318.483 Base-Backbone interact. energy: -0.696 local terms energy: -329.227244 where: bonds (distance) C4'-P energy: -68.482 bonds (distance) P-C4' energy: -61.720 flat angles C4'-P-C4' energy: -72.685 flat angles P-C4'-P energy: -43.964 tors. eta vs tors. theta energy: -82.376 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1087.042050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.042050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.788497 (E_RNA) where: Base-Base interactions energy: -781.517 where: short stacking energy: -329.279 Base-Backbone interact. energy: -1.598 local terms energy: -306.673921 where: bonds (distance) C4'-P energy: -58.533 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -71.807 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -90.109 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -927.983862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.983862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.957709 (E_RNA) where: Base-Base interactions energy: -645.702 where: short stacking energy: -260.927 Base-Backbone interact. energy: 0.477 local terms energy: -285.733161 where: bonds (distance) C4'-P energy: -54.285 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -72.775 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -65.805 Dist. restrs. and SS energy: 2.974 (S_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: 280 Temperature: 0.900000 Total energy: -1446.327416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.327416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.452176 (E_RNA) where: Base-Base interactions energy: -1015.940 where: short stacking energy: -439.888 Base-Backbone interact. energy: 0.850 local terms energy: -431.362409 where: bonds (distance) C4'-P energy: -67.380 bonds (distance) P-C4' energy: -76.199 flat angles C4'-P-C4' energy: -91.057 flat angles P-C4'-P energy: -66.215 tors. eta vs tors. theta energy: -130.512 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1410.899470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.899470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.400556 (E_RNA) where: Base-Base interactions energy: -973.180 where: short stacking energy: -452.204 Base-Backbone interact. energy: -1.292 local terms energy: -436.927943 where: bonds (distance) C4'-P energy: -76.676 bonds (distance) P-C4' energy: -74.608 flat angles C4'-P-C4' energy: -89.567 flat angles P-C4'-P energy: -61.255 tors. eta vs tors. theta energy: -134.822 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1374.370554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.370554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.388022 (E_RNA) where: Base-Base interactions energy: -963.548 where: short stacking energy: -429.084 Base-Backbone interact. energy: 1.053 local terms energy: -414.893533 where: bonds (distance) C4'-P energy: -69.925 bonds (distance) P-C4' energy: -76.108 flat angles C4'-P-C4' energy: -86.076 flat angles P-C4'-P energy: -58.513 tors. eta vs tors. theta energy: -124.271 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1333.364045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.364045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.844696 (E_RNA) where: Base-Base interactions energy: -949.449 where: short stacking energy: -382.989 Base-Backbone interact. energy: -1.308 local terms energy: -383.087399 where: bonds (distance) C4'-P energy: -68.514 bonds (distance) P-C4' energy: -65.211 flat angles C4'-P-C4' energy: -82.965 flat angles P-C4'-P energy: -58.645 tors. eta vs tors. theta energy: -107.752 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1317.566425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.566425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.025641 (E_RNA) where: Base-Base interactions energy: -926.979 where: short stacking energy: -400.470 Base-Backbone interact. energy: -1.545 local terms energy: -389.502081 where: bonds (distance) C4'-P energy: -68.144 bonds (distance) P-C4' energy: -71.676 flat angles C4'-P-C4' energy: -81.378 flat angles P-C4'-P energy: -50.905 tors. eta vs tors. theta energy: -117.399 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1282.554653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.554653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.872232 (E_RNA) where: Base-Base interactions energy: -925.028 where: short stacking energy: -385.101 Base-Backbone interact. energy: 0.445 local terms energy: -361.289771 where: bonds (distance) C4'-P energy: -57.616 bonds (distance) P-C4' energy: -68.806 flat angles C4'-P-C4' energy: -75.996 flat angles P-C4'-P energy: -51.415 tors. eta vs tors. theta energy: -107.456 Dist. restrs. and SS energy: 3.318 (S_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: 280 Temperature: 1.200000 Total energy: -1215.866143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.866143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.059980 (E_RNA) where: Base-Base interactions energy: -862.706 where: short stacking energy: -353.605 Base-Backbone interact. energy: -1.060 local terms energy: -352.293999 where: bonds (distance) C4'-P energy: -59.279 bonds (distance) P-C4' energy: -67.816 flat angles C4'-P-C4' energy: -69.207 flat angles P-C4'-P energy: -47.409 tors. eta vs tors. theta energy: -108.584 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1081.929002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.929002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.921571 (E_RNA) where: Base-Base interactions energy: -754.155 where: short stacking energy: -314.427 Base-Backbone interact. energy: 0.672 local terms energy: -335.438625 where: bonds (distance) C4'-P energy: -77.417 bonds (distance) P-C4' energy: -55.721 flat angles C4'-P-C4' energy: -76.054 flat angles P-C4'-P energy: -43.372 tors. eta vs tors. theta energy: -82.874 Dist. restrs. and SS energy: 6.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1050.938322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.938322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.585979 (E_RNA) where: Base-Base interactions energy: -728.585 where: short stacking energy: -289.785 Base-Backbone interact. energy: -2.011 local terms energy: -321.989553 where: bonds (distance) C4'-P energy: -68.423 bonds (distance) P-C4' energy: -76.264 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -77.293 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -969.268063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.268063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.025369 (E_RNA) where: Base-Base interactions energy: -668.826 where: short stacking energy: -299.274 Base-Backbone interact. energy: 5.943 local terms energy: -313.142574 where: bonds (distance) C4'-P energy: -65.792 bonds (distance) P-C4' energy: -63.259 flat angles C4'-P-C4' energy: -70.993 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -78.688 Dist. restrs. and SS energy: 6.757 (S_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: 281 Temperature: 0.900000 Total energy: -1448.561931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.561931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.908038 (E_RNA) where: Base-Base interactions energy: -1022.428 where: short stacking energy: -446.522 Base-Backbone interact. energy: -1.345 local terms energy: -425.135014 where: bonds (distance) C4'-P energy: -75.739 bonds (distance) P-C4' energy: -69.906 flat angles C4'-P-C4' energy: -89.082 flat angles P-C4'-P energy: -60.455 tors. eta vs tors. theta energy: -129.953 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1414.146015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.146015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.824121 (E_RNA) where: Base-Base interactions energy: -993.242 where: short stacking energy: -453.299 Base-Backbone interact. energy: -0.896 local terms energy: -420.685874 where: bonds (distance) C4'-P energy: -70.647 bonds (distance) P-C4' energy: -75.453 flat angles C4'-P-C4' energy: -83.844 flat angles P-C4'-P energy: -57.271 tors. eta vs tors. theta energy: -133.471 Dist. restrs. and SS energy: 0.678 (S_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: 281 Temperature: 1.000000 Total energy: -1374.646154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.646154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.190733 (E_RNA) where: Base-Base interactions energy: -964.181 where: short stacking energy: -413.642 Base-Backbone interact. energy: 0.149 local terms energy: -414.158222 where: bonds (distance) C4'-P energy: -66.262 bonds (distance) P-C4' energy: -69.792 flat angles C4'-P-C4' energy: -92.417 flat angles P-C4'-P energy: -54.802 tors. eta vs tors. theta energy: -130.887 Dist. restrs. and SS energy: 3.545 (S_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: 281 Temperature: 1.050000 Total energy: -1350.052504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.052504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.725005 (E_RNA) where: Base-Base interactions energy: -953.942 where: short stacking energy: -411.874 Base-Backbone interact. energy: 1.736 local terms energy: -398.519183 where: bonds (distance) C4'-P energy: -71.222 bonds (distance) P-C4' energy: -63.649 flat angles C4'-P-C4' energy: -88.766 flat angles P-C4'-P energy: -54.605 tors. eta vs tors. theta energy: -120.277 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1319.510475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.510475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.047497 (E_RNA) where: Base-Base interactions energy: -920.713 where: short stacking energy: -388.150 Base-Backbone interact. energy: -1.894 local terms energy: -397.439543 where: bonds (distance) C4'-P energy: -73.788 bonds (distance) P-C4' energy: -68.005 flat angles C4'-P-C4' energy: -79.085 flat angles P-C4'-P energy: -57.738 tors. eta vs tors. theta energy: -118.823 Dist. restrs. and SS energy: 0.537 (S_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: 281 Temperature: 1.150000 Total energy: -1266.570817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.570817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.353488 (E_RNA) where: Base-Base interactions energy: -903.267 where: short stacking energy: -386.783 Base-Backbone interact. energy: 1.693 local terms energy: -365.780212 where: bonds (distance) C4'-P energy: -62.789 bonds (distance) P-C4' energy: -62.713 flat angles C4'-P-C4' energy: -83.119 flat angles P-C4'-P energy: -47.390 tors. eta vs tors. theta energy: -109.769 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1235.055508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.055508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.895513 (E_RNA) where: Base-Base interactions energy: -889.828 where: short stacking energy: -354.514 Base-Backbone interact. energy: -0.348 local terms energy: -345.719455 where: bonds (distance) C4'-P energy: -58.103 bonds (distance) P-C4' energy: -62.045 flat angles C4'-P-C4' energy: -72.739 flat angles P-C4'-P energy: -49.066 tors. eta vs tors. theta energy: -103.768 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1092.327710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.327710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.236185 (E_RNA) where: Base-Base interactions energy: -751.709 where: short stacking energy: -320.248 Base-Backbone interact. energy: 0.766 local terms energy: -347.293244 where: bonds (distance) C4'-P energy: -66.919 bonds (distance) P-C4' energy: -69.631 flat angles C4'-P-C4' energy: -78.142 flat angles P-C4'-P energy: -43.975 tors. eta vs tors. theta energy: -88.626 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. 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: -1037.095605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.095605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.328632 (E_RNA) where: Base-Base interactions energy: -729.774 where: short stacking energy: -318.024 Base-Backbone interact. energy: -1.400 local terms energy: -310.154049 where: bonds (distance) C4'-P energy: -67.410 bonds (distance) P-C4' energy: -60.678 flat angles C4'-P-C4' energy: -64.927 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -88.360 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -961.212896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.212896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.825636 (E_RNA) where: Base-Base interactions energy: -679.866 where: short stacking energy: -280.881 Base-Backbone interact. energy: -0.885 local terms energy: -281.074999 where: bonds (distance) C4'-P energy: -51.309 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -62.015 flat angles P-C4'-P energy: -40.903 tors. eta vs tors. theta energy: -75.307 Dist. restrs. and SS energy: 0.613 (S_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: 282 Temperature: 0.900000 Total energy: -1427.914666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.914666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.510568 (E_RNA) where: Base-Base interactions energy: -1005.304 where: short stacking energy: -426.501 Base-Backbone interact. energy: -1.699 local terms energy: -421.507068 where: bonds (distance) C4'-P energy: -77.370 bonds (distance) P-C4' energy: -78.648 flat angles C4'-P-C4' energy: -90.761 flat angles P-C4'-P energy: -53.283 tors. eta vs tors. theta energy: -121.445 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1402.420902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.420902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.885479 (E_RNA) where: Base-Base interactions energy: -991.479 where: short stacking energy: -433.710 Base-Backbone interact. energy: -2.155 local terms energy: -409.251937 where: bonds (distance) C4'-P energy: -58.125 bonds (distance) P-C4' energy: -73.866 flat angles C4'-P-C4' energy: -92.744 flat angles P-C4'-P energy: -55.932 tors. eta vs tors. theta energy: -128.585 Dist. restrs. and SS energy: 0.465 (S_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: 282 Temperature: 1.000000 Total energy: -1364.639025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.639025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.041823 (E_RNA) where: Base-Base interactions energy: -958.513 where: short stacking energy: -419.232 Base-Backbone interact. energy: -0.966 local terms energy: -409.563533 where: bonds (distance) C4'-P energy: -72.876 bonds (distance) P-C4' energy: -70.584 flat angles C4'-P-C4' energy: -87.260 flat angles P-C4'-P energy: -55.560 tors. eta vs tors. theta energy: -123.284 Dist. restrs. and SS energy: 4.403 (S_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: 282 Temperature: 1.050000 Total energy: -1352.618463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.618463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.180113 (E_RNA) where: Base-Base interactions energy: -947.124 where: short stacking energy: -408.146 Base-Backbone interact. energy: -1.647 local terms energy: -404.409105 where: bonds (distance) C4'-P energy: -73.760 bonds (distance) P-C4' energy: -76.683 flat angles C4'-P-C4' energy: -78.116 flat angles P-C4'-P energy: -58.814 tors. eta vs tors. theta energy: -117.036 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1304.937331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.937331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.528995 (E_RNA) where: Base-Base interactions energy: -922.016 where: short stacking energy: -377.619 Base-Backbone interact. energy: -2.423 local terms energy: -381.089288 where: bonds (distance) C4'-P energy: -67.277 bonds (distance) P-C4' energy: -72.103 flat angles C4'-P-C4' energy: -80.091 flat angles P-C4'-P energy: -50.066 tors. eta vs tors. theta energy: -111.552 Dist. restrs. and SS energy: 0.592 (S_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: 282 Temperature: 1.150000 Total energy: -1253.849655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.849655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.849974 (E_RNA) where: Base-Base interactions energy: -896.684 where: short stacking energy: -358.273 Base-Backbone interact. energy: -0.486 local terms energy: -357.680473 where: bonds (distance) C4'-P energy: -67.618 bonds (distance) P-C4' energy: -74.063 flat angles C4'-P-C4' energy: -73.858 flat angles P-C4'-P energy: -44.958 tors. eta vs tors. theta energy: -97.184 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1208.017016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.017016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.119851 (E_RNA) where: Base-Base interactions energy: -866.270 where: short stacking energy: -362.070 Base-Backbone interact. energy: 0.113 local terms energy: -343.962950 where: bonds (distance) C4'-P energy: -56.356 bonds (distance) P-C4' energy: -62.648 flat angles C4'-P-C4' energy: -76.006 flat angles P-C4'-P energy: -53.473 tors. eta vs tors. theta energy: -95.480 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1116.224972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.224972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.607611 (E_RNA) where: Base-Base interactions energy: -784.785 where: short stacking energy: -367.724 Base-Backbone interact. energy: -1.182 local terms energy: -335.640794 where: bonds (distance) C4'-P energy: -62.017 bonds (distance) P-C4' energy: -56.804 flat angles C4'-P-C4' energy: -82.439 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -94.306 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. 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: -1005.843639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.843639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.643898 (E_RNA) where: Base-Base interactions energy: -678.271 where: short stacking energy: -292.649 Base-Backbone interact. energy: -0.567 local terms energy: -330.805728 where: bonds (distance) C4'-P energy: -76.527 bonds (distance) P-C4' energy: -57.954 flat angles C4'-P-C4' energy: -70.505 flat angles P-C4'-P energy: -48.230 tors. eta vs tors. theta energy: -77.589 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -993.794267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.794267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.508884 (E_RNA) where: Base-Base interactions energy: -665.112 where: short stacking energy: -277.928 Base-Backbone interact. energy: 0.296 local terms energy: -329.692946 where: bonds (distance) C4'-P energy: -69.991 bonds (distance) P-C4' energy: -64.088 flat angles C4'-P-C4' energy: -73.870 flat angles P-C4'-P energy: -46.278 tors. eta vs tors. theta energy: -75.466 Dist. restrs. and SS energy: 0.715 (S_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: 283 Temperature: 0.900000 Total energy: -1461.658477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.658477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.915093 (E_RNA) where: Base-Base interactions energy: -1034.412 where: short stacking energy: -442.924 Base-Backbone interact. energy: 5.275 local terms energy: -432.777739 where: bonds (distance) C4'-P energy: -82.043 bonds (distance) P-C4' energy: -82.233 flat angles C4'-P-C4' energy: -87.847 flat angles P-C4'-P energy: -60.281 tors. eta vs tors. theta energy: -120.374 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1410.905614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.905614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.345771 (E_RNA) where: Base-Base interactions energy: -975.541 where: short stacking energy: -440.340 Base-Backbone interact. energy: 1.751 local terms energy: -437.556017 where: bonds (distance) C4'-P energy: -72.529 bonds (distance) P-C4' energy: -74.299 flat angles C4'-P-C4' energy: -97.449 flat angles P-C4'-P energy: -66.595 tors. eta vs tors. theta energy: -126.685 Dist. restrs. and SS energy: 0.440 (S_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: 283 Temperature: 1.000000 Total energy: -1383.447531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.447531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.165326 (E_RNA) where: Base-Base interactions energy: -971.825 where: short stacking energy: -416.415 Base-Backbone interact. energy: 1.356 local terms energy: -416.696283 where: bonds (distance) C4'-P energy: -73.896 bonds (distance) P-C4' energy: -70.347 flat angles C4'-P-C4' energy: -81.528 flat angles P-C4'-P energy: -64.758 tors. eta vs tors. theta energy: -126.168 Dist. restrs. and SS energy: 3.718 (S_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: 283 Temperature: 1.050000 Total energy: -1325.777581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.777581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.663091 (E_RNA) where: Base-Base interactions energy: -928.766 where: short stacking energy: -392.721 Base-Backbone interact. energy: -3.415 local terms energy: -394.482186 where: bonds (distance) C4'-P energy: -63.309 bonds (distance) P-C4' energy: -70.766 flat angles C4'-P-C4' energy: -85.891 flat angles P-C4'-P energy: -57.366 tors. eta vs tors. theta energy: -117.150 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1310.315815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.315815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.153892 (E_RNA) where: Base-Base interactions energy: -940.867 where: short stacking energy: -398.669 Base-Backbone interact. energy: -1.689 local terms energy: -368.597507 where: bonds (distance) C4'-P energy: -58.851 bonds (distance) P-C4' energy: -59.243 flat angles C4'-P-C4' energy: -84.780 flat angles P-C4'-P energy: -53.823 tors. eta vs tors. theta energy: -111.902 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1248.928541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.928541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.001681 (E_RNA) where: Base-Base interactions energy: -874.737 where: short stacking energy: -374.926 Base-Backbone interact. energy: 3.195 local terms energy: -380.458825 where: bonds (distance) C4'-P energy: -65.993 bonds (distance) P-C4' energy: -77.168 flat angles C4'-P-C4' energy: -78.700 flat angles P-C4'-P energy: -49.690 tors. eta vs tors. theta energy: -108.908 Dist. restrs. and SS energy: 3.073 (S_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: 283 Temperature: 1.200000 Total energy: -1246.297359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.297359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.417360 (E_RNA) where: Base-Base interactions energy: -884.113 where: short stacking energy: -384.752 Base-Backbone interact. energy: -0.199 local terms energy: -363.104666 where: bonds (distance) C4'-P energy: -59.412 bonds (distance) P-C4' energy: -66.962 flat angles C4'-P-C4' energy: -75.438 flat angles P-C4'-P energy: -49.162 tors. eta vs tors. theta energy: -112.132 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1095.991959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.991959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.238097 (E_RNA) where: Base-Base interactions energy: -762.567 where: short stacking energy: -310.136 Base-Backbone interact. energy: -2.550 local terms energy: -336.120556 where: bonds (distance) C4'-P energy: -62.592 bonds (distance) P-C4' energy: -62.839 flat angles C4'-P-C4' energy: -83.590 flat angles P-C4'-P energy: -45.085 tors. eta vs tors. theta energy: -82.014 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. 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: -1034.019389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.019389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.558450 (E_RNA) where: Base-Base interactions energy: -722.592 where: short stacking energy: -303.124 Base-Backbone interact. energy: 0.142 local terms energy: -315.107918 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -60.404 flat angles C4'-P-C4' energy: -68.420 flat angles P-C4'-P energy: -53.382 tors. eta vs tors. theta energy: -78.017 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -986.769727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.769727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.690418 (E_RNA) where: Base-Base interactions energy: -686.250 where: short stacking energy: -270.584 Base-Backbone interact. energy: -3.805 local terms energy: -297.635370 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -63.973 flat angles C4'-P-C4' energy: -66.760 flat angles P-C4'-P energy: -53.992 tors. eta vs tors. theta energy: -63.230 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1434.073889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.073889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.540370 (E_RNA) where: Base-Base interactions energy: -1010.618 where: short stacking energy: -442.071 Base-Backbone interact. energy: -0.630 local terms energy: -423.292620 where: bonds (distance) C4'-P energy: -77.269 bonds (distance) P-C4' energy: -69.114 flat angles C4'-P-C4' energy: -88.473 flat angles P-C4'-P energy: -58.137 tors. eta vs tors. theta energy: -130.299 Dist. restrs. and SS energy: 0.466 (S_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: 284 Temperature: 0.950000 Total energy: -1441.699542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.699542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.368305 (E_RNA) where: Base-Base interactions energy: -1005.377 where: short stacking energy: -444.404 Base-Backbone interact. energy: -1.468 local terms energy: -435.523713 where: bonds (distance) C4'-P energy: -78.008 bonds (distance) P-C4' energy: -84.869 flat angles C4'-P-C4' energy: -88.566 flat angles P-C4'-P energy: -58.148 tors. eta vs tors. theta energy: -125.934 Dist. restrs. and SS energy: 0.669 (S_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: 284 Temperature: 1.000000 Total energy: -1402.634518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.634518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.381996 (E_RNA) where: Base-Base interactions energy: -974.857 where: short stacking energy: -424.695 Base-Backbone interact. energy: -0.527 local terms energy: -428.998088 where: bonds (distance) C4'-P energy: -82.608 bonds (distance) P-C4' energy: -70.607 flat angles C4'-P-C4' energy: -86.534 flat angles P-C4'-P energy: -59.947 tors. eta vs tors. theta energy: -129.302 Dist. restrs. and SS energy: 1.747 (S_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: 284 Temperature: 1.050000 Total energy: -1324.622779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.622779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.529851 (E_RNA) where: Base-Base interactions energy: -930.514 where: short stacking energy: -402.413 Base-Backbone interact. energy: -0.382 local terms energy: -394.633951 where: bonds (distance) C4'-P energy: -65.558 bonds (distance) P-C4' energy: -77.848 flat angles C4'-P-C4' energy: -86.084 flat angles P-C4'-P energy: -48.467 tors. eta vs tors. theta energy: -116.677 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1293.663280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.663280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.293738 (E_RNA) where: Base-Base interactions energy: -920.930 where: short stacking energy: -374.785 Base-Backbone interact. energy: 1.889 local terms energy: -375.253296 where: bonds (distance) C4'-P energy: -70.013 bonds (distance) P-C4' energy: -69.074 flat angles C4'-P-C4' energy: -77.044 flat angles P-C4'-P energy: -53.057 tors. eta vs tors. theta energy: -106.065 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1231.271714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.271714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.955031 (E_RNA) where: Base-Base interactions energy: -879.401 where: short stacking energy: -375.657 Base-Backbone interact. energy: -0.103 local terms energy: -354.451375 where: bonds (distance) C4'-P energy: -57.718 bonds (distance) P-C4' energy: -67.372 flat angles C4'-P-C4' energy: -73.325 flat angles P-C4'-P energy: -56.511 tors. eta vs tors. theta energy: -99.526 Dist. restrs. and SS energy: 2.683 (S_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: 284 Temperature: 1.200000 Total energy: -1245.626096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.626096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.577740 (E_RNA) where: Base-Base interactions energy: -895.701 where: short stacking energy: -361.599 Base-Backbone interact. energy: -0.526 local terms energy: -350.350815 where: bonds (distance) C4'-P energy: -61.010 bonds (distance) P-C4' energy: -67.046 flat angles C4'-P-C4' energy: -71.458 flat angles P-C4'-P energy: -46.067 tors. eta vs tors. theta energy: -104.770 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1085.813661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.813661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.331309 (E_RNA) where: Base-Base interactions energy: -765.526 where: short stacking energy: -327.095 Base-Backbone interact. energy: -0.985 local terms energy: -321.820961 where: bonds (distance) C4'-P energy: -63.427 bonds (distance) P-C4' energy: -67.052 flat angles C4'-P-C4' energy: -57.472 flat angles P-C4'-P energy: -45.700 tors. eta vs tors. theta energy: -88.171 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1019.565762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.565762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.295773 (E_RNA) where: Base-Base interactions energy: -722.777 where: short stacking energy: -301.486 Base-Backbone interact. energy: -2.476 local terms energy: -296.042500 where: bonds (distance) C4'-P energy: -50.767 bonds (distance) P-C4' energy: -59.265 flat angles C4'-P-C4' energy: -63.698 flat angles P-C4'-P energy: -42.929 tors. eta vs tors. theta energy: -79.384 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -978.000874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.000874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.980530 (E_RNA) where: Base-Base interactions energy: -695.934 where: short stacking energy: -292.697 Base-Backbone interact. energy: -0.790 local terms energy: -283.256671 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -58.341 flat angles C4'-P-C4' energy: -69.169 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -72.381 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1420.243517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.243517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.633545 (E_RNA) where: Base-Base interactions energy: -985.098 where: short stacking energy: -441.175 Base-Backbone interact. energy: -1.546 local terms energy: -433.989775 where: bonds (distance) C4'-P energy: -78.209 bonds (distance) P-C4' energy: -87.805 flat angles C4'-P-C4' energy: -84.601 flat angles P-C4'-P energy: -55.575 tors. eta vs tors. theta energy: -127.800 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1418.103617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.103617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.825004 (E_RNA) where: Base-Base interactions energy: -998.527 where: short stacking energy: -436.876 Base-Backbone interact. energy: 4.733 local terms energy: -430.031211 where: bonds (distance) C4'-P energy: -67.660 bonds (distance) P-C4' energy: -75.100 flat angles C4'-P-C4' energy: -87.040 flat angles P-C4'-P energy: -64.484 tors. eta vs tors. theta energy: -135.746 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1414.388226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.388226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.795684 (E_RNA) where: Base-Base interactions energy: -1000.147 where: short stacking energy: -418.713 Base-Backbone interact. energy: -0.586 local terms energy: -414.062300 where: bonds (distance) C4'-P energy: -70.086 bonds (distance) P-C4' energy: -73.061 flat angles C4'-P-C4' energy: -92.976 flat angles P-C4'-P energy: -57.214 tors. eta vs tors. theta energy: -120.726 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. 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: -1312.458001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.458001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.912043 (E_RNA) where: Base-Base interactions energy: -939.545 where: short stacking energy: -392.682 Base-Backbone interact. energy: -0.016 local terms energy: -373.350993 where: bonds (distance) C4'-P energy: -66.536 bonds (distance) P-C4' energy: -58.408 flat angles C4'-P-C4' energy: -81.710 flat angles P-C4'-P energy: -56.246 tors. eta vs tors. theta energy: -110.452 Dist. restrs. and SS energy: 0.454 (S_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: 285 Temperature: 1.100000 Total energy: -1294.783041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.783041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.360014 (E_RNA) where: Base-Base interactions energy: -906.872 where: short stacking energy: -383.821 Base-Backbone interact. energy: -2.148 local terms energy: -386.339693 where: bonds (distance) C4'-P energy: -69.804 bonds (distance) P-C4' energy: -59.622 flat angles C4'-P-C4' energy: -83.982 flat angles P-C4'-P energy: -60.212 tors. eta vs tors. theta energy: -112.720 Dist. restrs. and SS energy: 0.577 (S_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: 285 Temperature: 1.150000 Total energy: -1252.281650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.281650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.031171 (E_RNA) where: Base-Base interactions energy: -865.904 where: short stacking energy: -379.304 Base-Backbone interact. energy: 0.386 local terms energy: -387.513264 where: bonds (distance) C4'-P energy: -81.575 bonds (distance) P-C4' energy: -77.631 flat angles C4'-P-C4' energy: -77.539 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -105.865 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1243.210032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.210032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.752624 (E_RNA) where: Base-Base interactions energy: -882.180 where: short stacking energy: -345.266 Base-Backbone interact. energy: -1.113 local terms energy: -366.459610 where: bonds (distance) C4'-P energy: -70.341 bonds (distance) P-C4' energy: -69.489 flat angles C4'-P-C4' energy: -82.395 flat angles P-C4'-P energy: -50.001 tors. eta vs tors. theta energy: -94.234 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1045.747893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.747893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.817989 (E_RNA) where: Base-Base interactions energy: -741.636 where: short stacking energy: -304.134 Base-Backbone interact. energy: 1.576 local terms energy: -310.758168 where: bonds (distance) C4'-P energy: -63.306 bonds (distance) P-C4' energy: -64.431 flat angles C4'-P-C4' energy: -69.657 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -72.768 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1038.659893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.659893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.008741 (E_RNA) where: Base-Base interactions energy: -734.663 where: short stacking energy: -292.580 Base-Backbone interact. energy: -0.988 local terms energy: -306.357295 where: bonds (distance) C4'-P energy: -61.715 bonds (distance) P-C4' energy: -63.804 flat angles C4'-P-C4' energy: -70.735 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -80.284 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1036.653808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.653808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.736287 (E_RNA) where: Base-Base interactions energy: -720.154 where: short stacking energy: -303.835 Base-Backbone interact. energy: 0.066 local terms energy: -317.648366 where: bonds (distance) C4'-P energy: -59.687 bonds (distance) P-C4' energy: -61.413 flat angles C4'-P-C4' energy: -73.180 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -85.146 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1435.415410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.415410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.743374 (E_RNA) where: Base-Base interactions energy: -1014.805 where: short stacking energy: -448.690 Base-Backbone interact. energy: 4.756 local terms energy: -428.694403 where: bonds (distance) C4'-P energy: -72.682 bonds (distance) P-C4' energy: -68.912 flat angles C4'-P-C4' energy: -85.952 flat angles P-C4'-P energy: -66.055 tors. eta vs tors. theta energy: -135.094 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1400.430836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.430836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.217487 (E_RNA) where: Base-Base interactions energy: -982.256 where: short stacking energy: -431.438 Base-Backbone interact. energy: -0.752 local terms energy: -418.209733 where: bonds (distance) C4'-P energy: -67.745 bonds (distance) P-C4' energy: -69.963 flat angles C4'-P-C4' energy: -86.092 flat angles P-C4'-P energy: -63.374 tors. eta vs tors. theta energy: -131.036 Dist. restrs. and SS energy: 0.787 (S_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: 286 Temperature: 1.000000 Total energy: -1378.414897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.414897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.843446 (E_RNA) where: Base-Base interactions energy: -987.200 where: short stacking energy: -417.075 Base-Backbone interact. energy: 0.117 local terms energy: -391.760807 where: bonds (distance) C4'-P energy: -74.408 bonds (distance) P-C4' energy: -76.143 flat angles C4'-P-C4' energy: -78.686 flat angles P-C4'-P energy: -47.346 tors. eta vs tors. theta energy: -115.178 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1353.287444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.287444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.619556 (E_RNA) where: Base-Base interactions energy: -956.836 where: short stacking energy: -401.928 Base-Backbone interact. energy: -1.503 local terms energy: -395.280631 where: bonds (distance) C4'-P energy: -68.852 bonds (distance) P-C4' energy: -70.791 flat angles C4'-P-C4' energy: -82.778 flat angles P-C4'-P energy: -55.737 tors. eta vs tors. theta energy: -117.123 Dist. restrs. and SS energy: 0.332 (S_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: 286 Temperature: 1.100000 Total energy: -1312.546636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.546636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.509377 (E_RNA) where: Base-Base interactions energy: -934.617 where: short stacking energy: -408.653 Base-Backbone interact. energy: -0.787 local terms energy: -378.105254 where: bonds (distance) C4'-P energy: -68.759 bonds (distance) P-C4' energy: -58.484 flat angles C4'-P-C4' energy: -78.999 flat angles P-C4'-P energy: -55.476 tors. eta vs tors. theta energy: -116.387 Dist. restrs. and SS energy: 0.963 (S_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: 286 Temperature: 1.150000 Total energy: -1228.073228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.073228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.489562 (E_RNA) where: Base-Base interactions energy: -851.160 where: short stacking energy: -352.673 Base-Backbone interact. energy: 0.477 local terms energy: -378.806312 where: bonds (distance) C4'-P energy: -75.041 bonds (distance) P-C4' energy: -70.736 flat angles C4'-P-C4' energy: -84.827 flat angles P-C4'-P energy: -49.930 tors. eta vs tors. theta energy: -98.273 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1196.099958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.099958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.794446 (E_RNA) where: Base-Base interactions energy: -829.277 where: short stacking energy: -350.305 Base-Backbone interact. energy: -0.780 local terms energy: -367.736659 where: bonds (distance) C4'-P energy: -72.861 bonds (distance) P-C4' energy: -68.216 flat angles C4'-P-C4' energy: -71.349 flat angles P-C4'-P energy: -53.763 tors. eta vs tors. theta energy: -101.548 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1078.113737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.113737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.606118 (E_RNA) where: Base-Base interactions energy: -758.783 where: short stacking energy: -339.216 Base-Backbone interact. energy: 3.499 local terms energy: -331.322103 where: bonds (distance) C4'-P energy: -61.277 bonds (distance) P-C4' energy: -62.021 flat angles C4'-P-C4' energy: -67.350 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -101.335 Dist. restrs. and SS energy: 8.492 (S_DIST_RNA) chem. 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: -996.008554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.008554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.700556 (E_RNA) where: Base-Base interactions energy: -702.369 where: short stacking energy: -288.289 Base-Backbone interact. energy: 8.415 local terms energy: -307.746694 where: bonds (distance) C4'-P energy: -72.111 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -69.645 flat angles P-C4'-P energy: -47.276 tors. eta vs tors. theta energy: -72.291 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1015.287106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.287106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.319919 (E_RNA) where: Base-Base interactions energy: -716.623 where: short stacking energy: -302.117 Base-Backbone interact. energy: -1.361 local terms energy: -298.336630 where: bonds (distance) C4'-P energy: -58.135 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -71.952 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -79.961 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1436.932191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.932191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.811878 (E_RNA) where: Base-Base interactions energy: -1007.369 where: short stacking energy: -445.103 Base-Backbone interact. energy: 5.314 local terms energy: -436.756826 where: bonds (distance) C4'-P energy: -77.874 bonds (distance) P-C4' energy: -74.624 flat angles C4'-P-C4' energy: -90.344 flat angles P-C4'-P energy: -64.286 tors. eta vs tors. theta energy: -129.628 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1387.845301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.845301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.421875 (E_RNA) where: Base-Base interactions energy: -984.438 where: short stacking energy: -434.221 Base-Backbone interact. energy: -0.643 local terms energy: -403.341238 where: bonds (distance) C4'-P energy: -91.828 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -79.796 flat angles P-C4'-P energy: -54.379 tors. eta vs tors. theta energy: -126.468 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1379.089922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.089922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.793833 (E_RNA) where: Base-Base interactions energy: -970.036 where: short stacking energy: -431.262 Base-Backbone interact. energy: -0.322 local terms energy: -409.435707 where: bonds (distance) C4'-P energy: -72.862 bonds (distance) P-C4' energy: -74.067 flat angles C4'-P-C4' energy: -86.937 flat angles P-C4'-P energy: -47.467 tors. eta vs tors. theta energy: -128.104 Dist. restrs. and SS energy: 0.704 (S_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: 287 Temperature: 1.050000 Total energy: -1366.493014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.493014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.001628 (E_RNA) where: Base-Base interactions energy: -979.421 where: short stacking energy: -423.479 Base-Backbone interact. energy: -2.998 local terms energy: -384.581923 where: bonds (distance) C4'-P energy: -59.235 bonds (distance) P-C4' energy: -71.939 flat angles C4'-P-C4' energy: -87.157 flat angles P-C4'-P energy: -46.210 tors. eta vs tors. theta energy: -120.040 Dist. restrs. and SS energy: 0.509 (S_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: 287 Temperature: 1.100000 Total energy: -1348.601112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.601112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.971088 (E_RNA) where: Base-Base interactions energy: -955.381 where: short stacking energy: -413.935 Base-Backbone interact. energy: -1.033 local terms energy: -392.556732 where: bonds (distance) C4'-P energy: -65.794 bonds (distance) P-C4' energy: -66.940 flat angles C4'-P-C4' energy: -88.335 flat angles P-C4'-P energy: -53.963 tors. eta vs tors. theta energy: -117.525 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1239.307747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.307747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.599595 (E_RNA) where: Base-Base interactions energy: -871.974 where: short stacking energy: -370.001 Base-Backbone interact. energy: -1.858 local terms energy: -367.767042 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -71.729 flat angles C4'-P-C4' energy: -87.918 flat angles P-C4'-P energy: -45.938 tors. eta vs tors. theta energy: -108.864 Dist. restrs. and SS energy: 2.292 (S_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: 287 Temperature: 1.200000 Total energy: -1230.435004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.435004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.453881 (E_RNA) where: Base-Base interactions energy: -874.145 where: short stacking energy: -366.120 Base-Backbone interact. energy: 8.030 local terms energy: -365.338343 where: bonds (distance) C4'-P energy: -70.724 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -76.011 flat angles P-C4'-P energy: -56.198 tors. eta vs tors. theta energy: -107.712 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1057.958862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.958862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.804787 (E_RNA) where: Base-Base interactions energy: -722.945 where: short stacking energy: -317.236 Base-Backbone interact. energy: 10.431 local terms energy: -349.291116 where: bonds (distance) C4'-P energy: -57.954 bonds (distance) P-C4' energy: -75.927 flat angles C4'-P-C4' energy: -74.404 flat angles P-C4'-P energy: -53.064 tors. eta vs tors. theta energy: -87.943 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -951.147065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.147065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.742792 (E_RNA) where: Base-Base interactions energy: -664.418 where: short stacking energy: -266.411 Base-Backbone interact. energy: 1.114 local terms energy: -292.439446 where: bonds (distance) C4'-P energy: -63.283 bonds (distance) P-C4' energy: -52.522 flat angles C4'-P-C4' energy: -71.044 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -67.955 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1014.585404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.585404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.736366 (E_RNA) where: Base-Base interactions energy: -700.626 where: short stacking energy: -287.988 Base-Backbone interact. energy: -0.527 local terms energy: -314.583776 where: bonds (distance) C4'-P energy: -67.150 bonds (distance) P-C4' energy: -59.364 flat angles C4'-P-C4' energy: -68.364 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -87.113 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1445.457834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.457834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.379436 (E_RNA) where: Base-Base interactions energy: -1007.589 where: short stacking energy: -428.046 Base-Backbone interact. energy: -0.722 local terms energy: -440.069105 where: bonds (distance) C4'-P energy: -76.074 bonds (distance) P-C4' energy: -76.226 flat angles C4'-P-C4' energy: -95.977 flat angles P-C4'-P energy: -60.666 tors. eta vs tors. theta energy: -131.127 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1395.152716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.152716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.545135 (E_RNA) where: Base-Base interactions energy: -978.095 where: short stacking energy: -429.240 Base-Backbone interact. energy: -2.061 local terms energy: -415.389410 where: bonds (distance) C4'-P energy: -82.390 bonds (distance) P-C4' energy: -71.228 flat angles C4'-P-C4' energy: -88.029 flat angles P-C4'-P energy: -51.185 tors. eta vs tors. theta energy: -122.558 Dist. restrs. and SS energy: 0.392 (S_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: 288 Temperature: 1.000000 Total energy: -1392.541858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.541858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.755198 (E_RNA) where: Base-Base interactions energy: -981.523 where: short stacking energy: -423.212 Base-Backbone interact. energy: 0.743 local terms energy: -411.974868 where: bonds (distance) C4'-P energy: -60.719 bonds (distance) P-C4' energy: -81.966 flat angles C4'-P-C4' energy: -83.633 flat angles P-C4'-P energy: -53.503 tors. eta vs tors. theta energy: -132.154 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1339.020352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.020352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.140553 (E_RNA) where: Base-Base interactions energy: -926.836 where: short stacking energy: -434.426 Base-Backbone interact. energy: -0.198 local terms energy: -413.105869 where: bonds (distance) C4'-P energy: -78.921 bonds (distance) P-C4' energy: -65.580 flat angles C4'-P-C4' energy: -90.802 flat angles P-C4'-P energy: -48.348 tors. eta vs tors. theta energy: -129.455 Dist. restrs. and SS energy: 1.120 (S_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: 288 Temperature: 1.100000 Total energy: -1337.841733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.841733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.629860 (E_RNA) where: Base-Base interactions energy: -951.268 where: short stacking energy: -405.038 Base-Backbone interact. energy: -1.205 local terms energy: -386.156853 where: bonds (distance) C4'-P energy: -75.552 bonds (distance) P-C4' energy: -73.929 flat angles C4'-P-C4' energy: -74.037 flat angles P-C4'-P energy: -47.648 tors. eta vs tors. theta energy: -114.991 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1256.203853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.203853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.032437 (E_RNA) where: Base-Base interactions energy: -876.763 where: short stacking energy: -380.458 Base-Backbone interact. energy: 0.358 local terms energy: -382.627851 where: bonds (distance) C4'-P energy: -70.430 bonds (distance) P-C4' energy: -65.377 flat angles C4'-P-C4' energy: -74.359 flat angles P-C4'-P energy: -57.829 tors. eta vs tors. theta energy: -114.634 Dist. restrs. and SS energy: 2.829 (S_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: 288 Temperature: 1.200000 Total energy: -1234.303162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.303162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.813306 (E_RNA) where: Base-Base interactions energy: -859.771 where: short stacking energy: -371.597 Base-Backbone interact. energy: -1.527 local terms energy: -373.515694 where: bonds (distance) C4'-P energy: -65.278 bonds (distance) P-C4' energy: -52.101 flat angles C4'-P-C4' energy: -86.147 flat angles P-C4'-P energy: -57.789 tors. eta vs tors. theta energy: -112.200 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1083.639531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.639531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.626228 (E_RNA) where: Base-Base interactions energy: -754.951 where: short stacking energy: -312.332 Base-Backbone interact. energy: 1.850 local terms energy: -337.525120 where: bonds (distance) C4'-P energy: -65.611 bonds (distance) P-C4' energy: -63.545 flat angles C4'-P-C4' energy: -79.842 flat angles P-C4'-P energy: -46.910 tors. eta vs tors. theta energy: -81.618 Dist. restrs. and SS energy: 6.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1039.455803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.455803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.098641 (E_RNA) where: Base-Base interactions energy: -730.780 where: short stacking energy: -301.424 Base-Backbone interact. energy: 0.435 local terms energy: -310.753651 where: bonds (distance) C4'-P energy: -63.353 bonds (distance) P-C4' energy: -63.734 flat angles C4'-P-C4' energy: -70.451 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -78.421 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -931.971388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.971388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.260405 (E_RNA) where: Base-Base interactions energy: -664.935 where: short stacking energy: -272.712 Base-Backbone interact. energy: -0.864 local terms energy: -269.460537 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -64.887 flat angles C4'-P-C4' energy: -62.832 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -59.072 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1459.974169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.974169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.920515 (E_RNA) where: Base-Base interactions energy: -1020.062 where: short stacking energy: -450.474 Base-Backbone interact. energy: -1.338 local terms energy: -442.520233 where: bonds (distance) C4'-P energy: -76.303 bonds (distance) P-C4' energy: -72.678 flat angles C4'-P-C4' energy: -94.324 flat angles P-C4'-P energy: -64.877 tors. eta vs tors. theta energy: -134.338 Dist. restrs. and SS energy: 3.946 (S_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: 289 Temperature: 0.950000 Total energy: -1425.032948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.032948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.469443 (E_RNA) where: Base-Base interactions energy: -997.260 where: short stacking energy: -432.249 Base-Backbone interact. energy: -1.506 local terms energy: -426.702824 where: bonds (distance) C4'-P energy: -69.957 bonds (distance) P-C4' energy: -76.429 flat angles C4'-P-C4' energy: -89.603 flat angles P-C4'-P energy: -63.166 tors. eta vs tors. theta energy: -127.549 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1343.361771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.361771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.737301 (E_RNA) where: Base-Base interactions energy: -937.097 where: short stacking energy: -402.383 Base-Backbone interact. energy: -1.342 local terms energy: -405.297889 where: bonds (distance) C4'-P energy: -67.729 bonds (distance) P-C4' energy: -78.968 flat angles C4'-P-C4' energy: -82.101 flat angles P-C4'-P energy: -56.672 tors. eta vs tors. theta energy: -119.828 Dist. restrs. and SS energy: 0.376 (S_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: 289 Temperature: 1.050000 Total energy: -1365.648118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.648118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.738891 (E_RNA) where: Base-Base interactions energy: -951.795 where: short stacking energy: -421.445 Base-Backbone interact. energy: -0.511 local terms energy: -413.433219 where: bonds (distance) C4'-P energy: -84.494 bonds (distance) P-C4' energy: -70.309 flat angles C4'-P-C4' energy: -80.422 flat angles P-C4'-P energy: -53.263 tors. eta vs tors. theta energy: -124.946 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1314.039057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.039057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.083842 (E_RNA) where: Base-Base interactions energy: -933.244 where: short stacking energy: -438.810 Base-Backbone interact. energy: 0.199 local terms energy: -382.039293 where: bonds (distance) C4'-P energy: -64.315 bonds (distance) P-C4' energy: -61.954 flat angles C4'-P-C4' energy: -78.020 flat angles P-C4'-P energy: -48.977 tors. eta vs tors. theta energy: -128.774 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1246.399694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.399694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.064177 (E_RNA) where: Base-Base interactions energy: -885.293 where: short stacking energy: -378.271 Base-Backbone interact. energy: -0.784 local terms energy: -361.986894 where: bonds (distance) C4'-P energy: -64.767 bonds (distance) P-C4' energy: -65.520 flat angles C4'-P-C4' energy: -78.213 flat angles P-C4'-P energy: -45.472 tors. eta vs tors. theta energy: -108.016 Dist. restrs. and SS energy: 1.664 (S_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: 289 Temperature: 1.200000 Total energy: -1206.897764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.897764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.195431 (E_RNA) where: Base-Base interactions energy: -847.686 where: short stacking energy: -363.881 Base-Backbone interact. energy: -2.951 local terms energy: -357.558210 where: bonds (distance) C4'-P energy: -56.627 bonds (distance) P-C4' energy: -60.208 flat angles C4'-P-C4' energy: -81.988 flat angles P-C4'-P energy: -49.758 tors. eta vs tors. theta energy: -108.977 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1099.624836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.624836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.807681 (E_RNA) where: Base-Base interactions energy: -757.305 where: short stacking energy: -313.058 Base-Backbone interact. energy: -0.616 local terms energy: -345.886257 where: bonds (distance) C4'-P energy: -73.929 bonds (distance) P-C4' energy: -69.511 flat angles C4'-P-C4' energy: -82.378 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -88.171 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1064.937684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.937684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.168312 (E_RNA) where: Base-Base interactions energy: -755.117 where: short stacking energy: -322.664 Base-Backbone interact. energy: -1.902 local terms energy: -309.148739 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -66.338 flat angles C4'-P-C4' energy: -65.613 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -87.430 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -942.825540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.825540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.738505 (E_RNA) where: Base-Base interactions energy: -650.710 where: short stacking energy: -250.896 Base-Backbone interact. energy: 3.060 local terms energy: -298.089008 where: bonds (distance) C4'-P energy: -63.285 bonds (distance) P-C4' energy: -65.265 flat angles C4'-P-C4' energy: -57.363 flat angles P-C4'-P energy: -47.581 tors. eta vs tors. theta energy: -64.595 Dist. restrs. and SS energy: 2.913 (S_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: 290 Temperature: 0.900000 Total energy: -1443.368000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.368000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.847626 (E_RNA) where: Base-Base interactions energy: -1016.273 where: short stacking energy: -428.634 Base-Backbone interact. energy: -1.121 local terms energy: -426.453148 where: bonds (distance) C4'-P energy: -69.880 bonds (distance) P-C4' energy: -80.319 flat angles C4'-P-C4' energy: -91.312 flat angles P-C4'-P energy: -55.656 tors. eta vs tors. theta energy: -129.287 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1415.394714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.394714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.156747 (E_RNA) where: Base-Base interactions energy: -991.034 where: short stacking energy: -428.306 Base-Backbone interact. energy: -1.529 local terms energy: -425.592812 where: bonds (distance) C4'-P energy: -75.980 bonds (distance) P-C4' energy: -73.647 flat angles C4'-P-C4' energy: -90.229 flat angles P-C4'-P energy: -59.942 tors. eta vs tors. theta energy: -125.796 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1389.003253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.003253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.264946 (E_RNA) where: Base-Base interactions energy: -976.145 where: short stacking energy: -421.220 Base-Backbone interact. energy: -1.560 local terms energy: -411.559698 where: bonds (distance) C4'-P energy: -69.081 bonds (distance) P-C4' energy: -63.572 flat angles C4'-P-C4' energy: -91.959 flat angles P-C4'-P energy: -58.030 tors. eta vs tors. theta energy: -128.918 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1303.846782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.846782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.710750 (E_RNA) where: Base-Base interactions energy: -930.138 where: short stacking energy: -388.105 Base-Backbone interact. energy: 5.651 local terms energy: -380.223868 where: bonds (distance) C4'-P energy: -64.490 bonds (distance) P-C4' energy: -71.421 flat angles C4'-P-C4' energy: -83.286 flat angles P-C4'-P energy: -50.334 tors. eta vs tors. theta energy: -110.693 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1310.941137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.941137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.498798 (E_RNA) where: Base-Base interactions energy: -938.434 where: short stacking energy: -397.025 Base-Backbone interact. energy: -0.586 local terms energy: -372.478729 where: bonds (distance) C4'-P energy: -62.394 bonds (distance) P-C4' energy: -60.324 flat angles C4'-P-C4' energy: -82.499 flat angles P-C4'-P energy: -53.252 tors. eta vs tors. theta energy: -114.010 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1225.524759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.524759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.894187 (E_RNA) where: Base-Base interactions energy: -885.078 where: short stacking energy: -365.269 Base-Backbone interact. energy: 0.874 local terms energy: -341.690715 where: bonds (distance) C4'-P energy: -61.581 bonds (distance) P-C4' energy: -60.492 flat angles C4'-P-C4' energy: -73.452 flat angles P-C4'-P energy: -46.023 tors. eta vs tors. theta energy: -100.143 Dist. restrs. and SS energy: 0.369 (S_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: 290 Temperature: 1.200000 Total energy: -1199.568311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.568311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.610671 (E_RNA) where: Base-Base interactions energy: -859.998 where: short stacking energy: -358.710 Base-Backbone interact. energy: -1.127 local terms energy: -339.485602 where: bonds (distance) C4'-P energy: -63.910 bonds (distance) P-C4' energy: -62.863 flat angles C4'-P-C4' energy: -67.779 flat angles P-C4'-P energy: -51.158 tors. eta vs tors. theta energy: -93.775 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1040.419971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.419971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.832521 (E_RNA) where: Base-Base interactions energy: -743.569 where: short stacking energy: -290.306 Base-Backbone interact. energy: 2.157 local terms energy: -308.420396 where: bonds (distance) C4'-P energy: -57.538 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -74.921 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -82.267 Dist. restrs. and SS energy: 9.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1089.418054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.418054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.581729 (E_RNA) where: Base-Base interactions energy: -763.683 where: short stacking energy: -316.554 Base-Backbone interact. energy: -2.451 local terms energy: -324.447826 where: bonds (distance) C4'-P energy: -61.520 bonds (distance) P-C4' energy: -61.590 flat angles C4'-P-C4' energy: -77.561 flat angles P-C4'-P energy: -42.992 tors. eta vs tors. theta energy: -80.784 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. 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: -984.041173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.041173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.252095 (E_RNA) where: Base-Base interactions energy: -703.470 where: short stacking energy: -286.229 Base-Backbone interact. energy: 0.221 local terms energy: -286.002895 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -59.415 flat angles C4'-P-C4' energy: -65.018 flat angles P-C4'-P energy: -44.791 tors. eta vs tors. theta energy: -68.021 Dist. restrs. and SS energy: 5.211 (S_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: 291 Temperature: 0.900000 Total energy: -1452.113311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.113311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.264737 (E_RNA) where: Base-Base interactions energy: -1020.775 where: short stacking energy: -431.574 Base-Backbone interact. energy: -1.263 local terms energy: -430.226159 where: bonds (distance) C4'-P energy: -77.197 bonds (distance) P-C4' energy: -72.801 flat angles C4'-P-C4' energy: -93.545 flat angles P-C4'-P energy: -57.591 tors. eta vs tors. theta energy: -129.092 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. 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: -1420.135987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.135987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.818463 (E_RNA) where: Base-Base interactions energy: -1008.906 where: short stacking energy: -450.050 Base-Backbone interact. energy: 1.473 local terms energy: -413.385622 where: bonds (distance) C4'-P energy: -57.910 bonds (distance) P-C4' energy: -80.024 flat angles C4'-P-C4' energy: -86.621 flat angles P-C4'-P energy: -56.452 tors. eta vs tors. theta energy: -132.379 Dist. restrs. and SS energy: 0.682 (S_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: 291 Temperature: 1.000000 Total energy: -1395.552376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.552376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.587926 (E_RNA) where: Base-Base interactions energy: -968.701 where: short stacking energy: -431.310 Base-Backbone interact. energy: -2.587 local terms energy: -428.300470 where: bonds (distance) C4'-P energy: -64.445 bonds (distance) P-C4' energy: -76.655 flat angles C4'-P-C4' energy: -90.400 flat angles P-C4'-P energy: -64.076 tors. eta vs tors. theta energy: -132.724 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1324.767012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.767012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.660485 (E_RNA) where: Base-Base interactions energy: -926.435 where: short stacking energy: -409.195 Base-Backbone interact. energy: 0.364 local terms energy: -399.589760 where: bonds (distance) C4'-P energy: -74.334 bonds (distance) P-C4' energy: -69.398 flat angles C4'-P-C4' energy: -85.225 flat angles P-C4'-P energy: -55.454 tors. eta vs tors. theta energy: -115.178 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1303.812051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.812051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.272431 (E_RNA) where: Base-Base interactions energy: -929.292 where: short stacking energy: -396.044 Base-Backbone interact. energy: -1.090 local terms energy: -373.890121 where: bonds (distance) C4'-P energy: -71.862 bonds (distance) P-C4' energy: -64.124 flat angles C4'-P-C4' energy: -70.827 flat angles P-C4'-P energy: -52.192 tors. eta vs tors. theta energy: -114.885 Dist. restrs. and SS energy: 0.460 (S_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: 291 Temperature: 1.150000 Total energy: -1248.974323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.974323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.909314 (E_RNA) where: Base-Base interactions energy: -880.469 where: short stacking energy: -374.913 Base-Backbone interact. energy: -0.097 local terms energy: -369.343422 where: bonds (distance) C4'-P energy: -54.186 bonds (distance) P-C4' energy: -69.681 flat angles C4'-P-C4' energy: -84.825 flat angles P-C4'-P energy: -51.237 tors. eta vs tors. theta energy: -109.414 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1202.536553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.536553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.025332 (E_RNA) where: Base-Base interactions energy: -859.890 where: short stacking energy: -346.608 Base-Backbone interact. energy: -0.713 local terms energy: -343.421856 where: bonds (distance) C4'-P energy: -62.564 bonds (distance) P-C4' energy: -57.939 flat angles C4'-P-C4' energy: -68.966 flat angles P-C4'-P energy: -55.401 tors. eta vs tors. theta energy: -98.552 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1137.089818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.089818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.143673 (E_RNA) where: Base-Base interactions energy: -810.968 where: short stacking energy: -321.675 Base-Backbone interact. energy: 1.705 local terms energy: -328.880742 where: bonds (distance) C4'-P energy: -64.079 bonds (distance) P-C4' energy: -60.784 flat angles C4'-P-C4' energy: -73.995 flat angles P-C4'-P energy: -43.242 tors. eta vs tors. theta energy: -86.781 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1028.221911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.221911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.196547 (E_RNA) where: Base-Base interactions energy: -738.602 where: short stacking energy: -306.925 Base-Backbone interact. energy: -1.592 local terms energy: -301.003014 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -58.242 flat angles C4'-P-C4' energy: -68.936 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -81.227 Dist. restrs. and SS energy: 12.975 (S_DIST_RNA) chem. 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: -970.071230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.071230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.418664 (E_RNA) where: Base-Base interactions energy: -678.466 where: short stacking energy: -273.020 Base-Backbone interact. energy: 0.212 local terms energy: -294.164223 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -60.789 flat angles C4'-P-C4' energy: -63.973 flat angles P-C4'-P energy: -42.991 tors. eta vs tors. theta energy: -75.888 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. 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: -1457.975182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.975182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.616626 (E_RNA) where: Base-Base interactions energy: -1016.230 where: short stacking energy: -452.729 Base-Backbone interact. energy: -1.647 local terms energy: -440.738976 where: bonds (distance) C4'-P energy: -72.055 bonds (distance) P-C4' energy: -82.530 flat angles C4'-P-C4' energy: -94.357 flat angles P-C4'-P energy: -64.329 tors. eta vs tors. theta energy: -127.468 Dist. restrs. and SS energy: 0.641 (S_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: 292 Temperature: 0.950000 Total energy: -1440.532705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.532705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.075379 (E_RNA) where: Base-Base interactions energy: -1001.664 where: short stacking energy: -439.396 Base-Backbone interact. energy: -1.330 local terms energy: -438.081547 where: bonds (distance) C4'-P energy: -75.776 bonds (distance) P-C4' energy: -90.013 flat angles C4'-P-C4' energy: -81.659 flat angles P-C4'-P energy: -59.226 tors. eta vs tors. theta energy: -131.407 Dist. restrs. and SS energy: 0.543 (S_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: 292 Temperature: 1.000000 Total energy: -1390.179868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.179868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.256920 (E_RNA) where: Base-Base interactions energy: -975.398 where: short stacking energy: -430.845 Base-Backbone interact. energy: -0.088 local terms energy: -418.771358 where: bonds (distance) C4'-P energy: -73.877 bonds (distance) P-C4' energy: -75.255 flat angles C4'-P-C4' energy: -88.140 flat angles P-C4'-P energy: -53.048 tors. eta vs tors. theta energy: -128.451 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1327.946950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.946950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.810105 (E_RNA) where: Base-Base interactions energy: -917.943 where: short stacking energy: -392.400 Base-Backbone interact. energy: 0.279 local terms energy: -411.145504 where: bonds (distance) C4'-P energy: -64.633 bonds (distance) P-C4' energy: -69.708 flat angles C4'-P-C4' energy: -84.685 flat angles P-C4'-P energy: -64.342 tors. eta vs tors. theta energy: -127.776 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1334.953325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.953325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.155295 (E_RNA) where: Base-Base interactions energy: -938.201 where: short stacking energy: -401.199 Base-Backbone interact. energy: -0.747 local terms energy: -397.207109 where: bonds (distance) C4'-P energy: -71.892 bonds (distance) P-C4' energy: -77.003 flat angles C4'-P-C4' energy: -76.643 flat angles P-C4'-P energy: -53.842 tors. eta vs tors. theta energy: -117.826 Dist. restrs. and SS energy: 1.202 (S_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: 292 Temperature: 1.150000 Total energy: -1285.274093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.274093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.757046 (E_RNA) where: Base-Base interactions energy: -934.178 where: short stacking energy: -391.878 Base-Backbone interact. energy: -1.714 local terms energy: -350.865170 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -63.098 flat angles C4'-P-C4' energy: -70.852 flat angles P-C4'-P energy: -47.564 tors. eta vs tors. theta energy: -117.666 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1180.501968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.501968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.883622 (E_RNA) where: Base-Base interactions energy: -831.766 where: short stacking energy: -342.436 Base-Backbone interact. energy: 1.386 local terms energy: -354.503416 where: bonds (distance) C4'-P energy: -63.331 bonds (distance) P-C4' energy: -78.098 flat angles C4'-P-C4' energy: -72.105 flat angles P-C4'-P energy: -43.320 tors. eta vs tors. theta energy: -97.649 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1153.992251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.992251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.121958 (E_RNA) where: Base-Base interactions energy: -818.612 where: short stacking energy: -326.822 Base-Backbone interact. energy: -1.251 local terms energy: -335.258359 where: bonds (distance) C4'-P energy: -64.842 bonds (distance) P-C4' energy: -60.273 flat angles C4'-P-C4' energy: -73.210 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -97.156 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1020.179924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.179924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.543280 (E_RNA) where: Base-Base interactions energy: -710.250 where: short stacking energy: -290.231 Base-Backbone interact. energy: -0.255 local terms energy: -320.038479 where: bonds (distance) C4'-P energy: -67.321 bonds (distance) P-C4' energy: -64.101 flat angles C4'-P-C4' energy: -64.189 flat angles P-C4'-P energy: -44.509 tors. eta vs tors. theta energy: -79.919 Dist. restrs. and SS energy: 10.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -942.824625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.824625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.872212 (E_RNA) where: Base-Base interactions energy: -658.437 where: short stacking energy: -282.746 Base-Backbone interact. energy: 0.472 local terms energy: -289.907253 where: bonds (distance) C4'-P energy: -60.329 bonds (distance) P-C4' energy: -56.461 flat angles C4'-P-C4' energy: -68.447 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -66.394 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. 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: -1442.071875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.071875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.609067 (E_RNA) where: Base-Base interactions energy: -1009.671 where: short stacking energy: -436.088 Base-Backbone interact. energy: -1.006 local terms energy: -431.932097 where: bonds (distance) C4'-P energy: -80.044 bonds (distance) P-C4' energy: -75.433 flat angles C4'-P-C4' energy: -90.392 flat angles P-C4'-P energy: -62.978 tors. eta vs tors. theta energy: -123.085 Dist. restrs. and SS energy: 0.537 (S_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: 293 Temperature: 0.950000 Total energy: -1429.171403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.171403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.608027 (E_RNA) where: Base-Base interactions energy: -1017.210 where: short stacking energy: -443.159 Base-Backbone interact. energy: -0.756 local terms energy: -411.641509 where: bonds (distance) C4'-P energy: -63.699 bonds (distance) P-C4' energy: -70.312 flat angles C4'-P-C4' energy: -86.474 flat angles P-C4'-P energy: -62.384 tors. eta vs tors. theta energy: -128.772 Dist. restrs. and SS energy: 0.437 (S_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: 293 Temperature: 1.000000 Total energy: -1369.195825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.195825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.342851 (E_RNA) where: Base-Base interactions energy: -969.298 where: short stacking energy: -428.521 Base-Backbone interact. energy: 3.752 local terms energy: -407.796691 where: bonds (distance) C4'-P energy: -70.188 bonds (distance) P-C4' energy: -66.271 flat angles C4'-P-C4' energy: -85.111 flat angles P-C4'-P energy: -59.042 tors. eta vs tors. theta energy: -127.185 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1336.096081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.096081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.853867 (E_RNA) where: Base-Base interactions energy: -931.544 where: short stacking energy: -398.061 Base-Backbone interact. energy: -2.278 local terms energy: -403.031576 where: bonds (distance) C4'-P energy: -71.910 bonds (distance) P-C4' energy: -84.034 flat angles C4'-P-C4' energy: -74.592 flat angles P-C4'-P energy: -56.805 tors. eta vs tors. theta energy: -115.691 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1286.887738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.887738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.293027 (E_RNA) where: Base-Base interactions energy: -902.247 where: short stacking energy: -388.537 Base-Backbone interact. energy: -1.398 local terms energy: -383.647765 where: bonds (distance) C4'-P energy: -70.089 bonds (distance) P-C4' energy: -61.865 flat angles C4'-P-C4' energy: -79.428 flat angles P-C4'-P energy: -55.278 tors. eta vs tors. theta energy: -116.989 Dist. restrs. and SS energy: 0.405 (S_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: 293 Temperature: 1.150000 Total energy: -1243.800918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.800918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.411799 (E_RNA) where: Base-Base interactions energy: -862.679 where: short stacking energy: -371.819 Base-Backbone interact. energy: -2.996 local terms energy: -380.737279 where: bonds (distance) C4'-P energy: -73.712 bonds (distance) P-C4' energy: -62.927 flat angles C4'-P-C4' energy: -84.713 flat angles P-C4'-P energy: -52.704 tors. eta vs tors. theta energy: -106.682 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1213.755909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.755909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.724784 (E_RNA) where: Base-Base interactions energy: -855.130 where: short stacking energy: -360.119 Base-Backbone interact. energy: -4.034 local terms energy: -361.560055 where: bonds (distance) C4'-P energy: -64.881 bonds (distance) P-C4' energy: -72.574 flat angles C4'-P-C4' energy: -80.796 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -106.718 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1144.043095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.043095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.319304 (E_RNA) where: Base-Base interactions energy: -824.467 where: short stacking energy: -337.575 Base-Backbone interact. energy: -1.114 local terms energy: -318.737806 where: bonds (distance) C4'-P energy: -58.703 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -79.892 flat angles P-C4'-P energy: -45.398 tors. eta vs tors. theta energy: -87.871 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1029.152130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.152130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.605977 (E_RNA) where: Base-Base interactions energy: -717.210 where: short stacking energy: -295.224 Base-Backbone interact. energy: 0.276 local terms energy: -316.672597 where: bonds (distance) C4'-P energy: -66.474 bonds (distance) P-C4' energy: -64.711 flat angles C4'-P-C4' energy: -73.566 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -75.450 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -981.932092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.932092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.093290 (E_RNA) where: Base-Base interactions energy: -695.625 where: short stacking energy: -271.590 Base-Backbone interact. energy: 2.336 local terms energy: -293.804096 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -71.956 flat angles P-C4'-P energy: -51.530 tors. eta vs tors. theta energy: -68.814 Dist. restrs. and SS energy: 5.161 (S_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: 294 Temperature: 0.900000 Total energy: -1442.190894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.190894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.806259 (E_RNA) where: Base-Base interactions energy: -1006.596 where: short stacking energy: -426.798 Base-Backbone interact. energy: 1.025 local terms energy: -437.235062 where: bonds (distance) C4'-P energy: -78.116 bonds (distance) P-C4' energy: -77.562 flat angles C4'-P-C4' energy: -92.621 flat angles P-C4'-P energy: -62.701 tors. eta vs tors. theta energy: -126.235 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. 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: -1411.817798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.817798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.612077 (E_RNA) where: Base-Base interactions energy: -991.472 where: short stacking energy: -442.224 Base-Backbone interact. energy: -1.105 local terms energy: -420.035643 where: bonds (distance) C4'-P energy: -68.391 bonds (distance) P-C4' energy: -74.217 flat angles C4'-P-C4' energy: -89.297 flat angles P-C4'-P energy: -61.505 tors. eta vs tors. theta energy: -126.626 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1388.697842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.697842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.577626 (E_RNA) where: Base-Base interactions energy: -972.291 where: short stacking energy: -442.229 Base-Backbone interact. energy: -1.040 local terms energy: -416.246303 where: bonds (distance) C4'-P energy: -64.400 bonds (distance) P-C4' energy: -65.536 flat angles C4'-P-C4' energy: -90.860 flat angles P-C4'-P energy: -66.986 tors. eta vs tors. theta energy: -128.465 Dist. restrs. and SS energy: 0.880 (S_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: 294 Temperature: 1.050000 Total energy: -1353.078577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.078577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.851859 (E_RNA) where: Base-Base interactions energy: -956.118 where: short stacking energy: -419.309 Base-Backbone interact. energy: 2.820 local terms energy: -403.554234 where: bonds (distance) C4'-P energy: -75.010 bonds (distance) P-C4' energy: -77.819 flat angles C4'-P-C4' energy: -81.467 flat angles P-C4'-P energy: -45.542 tors. eta vs tors. theta energy: -123.716 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1298.265239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.265239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.243762 (E_RNA) where: Base-Base interactions energy: -908.018 where: short stacking energy: -381.301 Base-Backbone interact. energy: -0.009 local terms energy: -391.217111 where: bonds (distance) C4'-P energy: -74.888 bonds (distance) P-C4' energy: -69.308 flat angles C4'-P-C4' energy: -84.407 flat angles P-C4'-P energy: -47.123 tors. eta vs tors. theta energy: -115.491 Dist. restrs. and SS energy: 0.979 (S_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: 294 Temperature: 1.150000 Total energy: -1254.401083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.401083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.881962 (E_RNA) where: Base-Base interactions energy: -875.269 where: short stacking energy: -364.444 Base-Backbone interact. energy: 0.091 local terms energy: -379.703808 where: bonds (distance) C4'-P energy: -62.343 bonds (distance) P-C4' energy: -71.830 flat angles C4'-P-C4' energy: -75.944 flat angles P-C4'-P energy: -64.189 tors. eta vs tors. theta energy: -105.397 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1208.032557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.032557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.809468 (E_RNA) where: Base-Base interactions energy: -873.779 where: short stacking energy: -360.997 Base-Backbone interact. energy: 1.019 local terms energy: -336.049881 where: bonds (distance) C4'-P energy: -56.638 bonds (distance) P-C4' energy: -65.405 flat angles C4'-P-C4' energy: -77.150 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -101.632 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1169.201868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.201868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.886892 (E_RNA) where: Base-Base interactions energy: -807.130 where: short stacking energy: -350.262 Base-Backbone interact. energy: -1.522 local terms energy: -368.234342 where: bonds (distance) C4'-P energy: -71.146 bonds (distance) P-C4' energy: -65.576 flat angles C4'-P-C4' energy: -73.198 flat angles P-C4'-P energy: -51.177 tors. eta vs tors. theta energy: -107.136 Dist. restrs. and SS energy: 7.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1019.047488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.047488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.664722 (E_RNA) where: Base-Base interactions energy: -716.666 where: short stacking energy: -288.449 Base-Backbone interact. energy: 4.299 local terms energy: -313.297778 where: bonds (distance) C4'-P energy: -53.531 bonds (distance) P-C4' energy: -64.050 flat angles C4'-P-C4' energy: -65.049 flat angles P-C4'-P energy: -60.200 tors. eta vs tors. theta energy: -70.468 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -983.050928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.050928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.788828 (E_RNA) where: Base-Base interactions energy: -696.642 where: short stacking energy: -264.152 Base-Backbone interact. energy: 4.770 local terms energy: -293.917510 where: bonds (distance) C4'-P energy: -53.126 bonds (distance) P-C4' energy: -68.324 flat angles C4'-P-C4' energy: -63.898 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -64.794 Dist. restrs. and SS energy: 2.738 (S_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: 295 Temperature: 0.900000 Total energy: -1441.395460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.395460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.778428 (E_RNA) where: Base-Base interactions energy: -1015.844 where: short stacking energy: -440.293 Base-Backbone interact. energy: -1.535 local terms energy: -424.399985 where: bonds (distance) C4'-P energy: -72.461 bonds (distance) P-C4' energy: -82.922 flat angles C4'-P-C4' energy: -86.271 flat angles P-C4'-P energy: -56.729 tors. eta vs tors. theta energy: -126.017 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. 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: -1420.906006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.906006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.076819 (E_RNA) where: Base-Base interactions energy: -997.088 where: short stacking energy: -427.174 Base-Backbone interact. energy: -0.114 local terms energy: -423.874781 where: bonds (distance) C4'-P energy: -70.545 bonds (distance) P-C4' energy: -72.555 flat angles C4'-P-C4' energy: -85.114 flat angles P-C4'-P energy: -68.442 tors. eta vs tors. theta energy: -127.220 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1385.597208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.597208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.151116 (E_RNA) where: Base-Base interactions energy: -985.145 where: short stacking energy: -414.876 Base-Backbone interact. energy: 2.071 local terms energy: -403.077344 where: bonds (distance) C4'-P energy: -64.138 bonds (distance) P-C4' energy: -74.129 flat angles C4'-P-C4' energy: -88.007 flat angles P-C4'-P energy: -57.205 tors. eta vs tors. theta energy: -119.599 Dist. restrs. and SS energy: 0.554 (S_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: -1373.290039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.290039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.379439 (E_RNA) where: Base-Base interactions energy: -966.377 where: short stacking energy: -426.552 Base-Backbone interact. energy: -2.070 local terms energy: -407.932421 where: bonds (distance) C4'-P energy: -65.389 bonds (distance) P-C4' energy: -64.867 flat angles C4'-P-C4' energy: -89.439 flat angles P-C4'-P energy: -58.035 tors. eta vs tors. theta energy: -130.204 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. 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: -1307.278971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.278971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.836653 (E_RNA) where: Base-Base interactions energy: -925.254 where: short stacking energy: -374.852 Base-Backbone interact. energy: 1.070 local terms energy: -383.652853 where: bonds (distance) C4'-P energy: -66.214 bonds (distance) P-C4' energy: -72.066 flat angles C4'-P-C4' energy: -85.851 flat angles P-C4'-P energy: -54.919 tors. eta vs tors. theta energy: -104.603 Dist. restrs. and SS energy: 0.558 (S_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: 295 Temperature: 1.150000 Total energy: -1244.958608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.958608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.325541 (E_RNA) where: Base-Base interactions energy: -892.535 where: short stacking energy: -362.142 Base-Backbone interact. energy: 0.090 local terms energy: -353.879577 where: bonds (distance) C4'-P energy: -74.131 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -72.158 flat angles P-C4'-P energy: -51.539 tors. eta vs tors. theta energy: -101.891 Dist. restrs. and SS energy: 1.367 (S_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: 295 Temperature: 1.200000 Total energy: -1196.390388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.390388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.015644 (E_RNA) where: Base-Base interactions energy: -846.720 where: short stacking energy: -351.137 Base-Backbone interact. energy: -0.913 local terms energy: -349.382028 where: bonds (distance) C4'-P energy: -59.421 bonds (distance) P-C4' energy: -61.693 flat angles C4'-P-C4' energy: -76.934 flat angles P-C4'-P energy: -55.434 tors. eta vs tors. theta energy: -95.900 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1186.024817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.024817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.672368 (E_RNA) where: Base-Base interactions energy: -850.492 where: short stacking energy: -365.664 Base-Backbone interact. energy: 1.562 local terms energy: -341.741682 where: bonds (distance) C4'-P energy: -57.313 bonds (distance) P-C4' energy: -65.167 flat angles C4'-P-C4' energy: -69.031 flat angles P-C4'-P energy: -41.411 tors. eta vs tors. theta energy: -108.820 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1023.576108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.576108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.403079 (E_RNA) where: Base-Base interactions energy: -721.162 where: short stacking energy: -292.296 Base-Backbone interact. energy: -1.666 local terms energy: -308.574755 where: bonds (distance) C4'-P energy: -57.637 bonds (distance) P-C4' energy: -64.403 flat angles C4'-P-C4' energy: -67.943 flat angles P-C4'-P energy: -43.955 tors. eta vs tors. theta energy: -74.636 Dist. restrs. and SS energy: 7.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -972.862638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.862638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.542666 (E_RNA) where: Base-Base interactions energy: -711.019 where: short stacking energy: -265.058 Base-Backbone interact. energy: 4.209 local terms energy: -270.733005 where: bonds (distance) C4'-P energy: -56.281 bonds (distance) P-C4' energy: -59.225 flat angles C4'-P-C4' energy: -65.492 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -55.440 Dist. restrs. and SS energy: 4.680 (S_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: 296 Temperature: 0.900000 Total energy: -1444.916959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.916959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.170631 (E_RNA) where: Base-Base interactions energy: -1008.034 where: short stacking energy: -430.997 Base-Backbone interact. energy: -0.918 local terms energy: -436.218774 where: bonds (distance) C4'-P energy: -72.341 bonds (distance) P-C4' energy: -81.086 flat angles C4'-P-C4' energy: -94.220 flat angles P-C4'-P energy: -57.705 tors. eta vs tors. theta energy: -130.868 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. 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: -1410.310031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.310031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.776238 (E_RNA) where: Base-Base interactions energy: -997.671 where: short stacking energy: -440.362 Base-Backbone interact. energy: -1.097 local terms energy: -412.007991 where: bonds (distance) C4'-P energy: -74.879 bonds (distance) P-C4' energy: -74.145 flat angles C4'-P-C4' energy: -81.846 flat angles P-C4'-P energy: -49.934 tors. eta vs tors. theta energy: -131.204 Dist. restrs. and SS energy: 0.466 (S_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: 296 Temperature: 1.000000 Total energy: -1410.831503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.831503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.225594 (E_RNA) where: Base-Base interactions energy: -994.001 where: short stacking energy: -447.766 Base-Backbone interact. energy: -0.567 local terms energy: -418.656940 where: bonds (distance) C4'-P energy: -71.120 bonds (distance) P-C4' energy: -77.397 flat angles C4'-P-C4' energy: -81.032 flat angles P-C4'-P energy: -56.054 tors. eta vs tors. theta energy: -133.054 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1349.349293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.349293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.726683 (E_RNA) where: Base-Base interactions energy: -949.891 where: short stacking energy: -400.931 Base-Backbone interact. energy: -0.190 local terms energy: -399.644872 where: bonds (distance) C4'-P energy: -77.872 bonds (distance) P-C4' energy: -69.414 flat angles C4'-P-C4' energy: -77.910 flat angles P-C4'-P energy: -57.768 tors. eta vs tors. theta energy: -116.681 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. 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: -1306.869218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.869218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.501200 (E_RNA) where: Base-Base interactions energy: -932.927 where: short stacking energy: -382.647 Base-Backbone interact. energy: -0.267 local terms energy: -374.308044 where: bonds (distance) C4'-P energy: -69.121 bonds (distance) P-C4' energy: -72.748 flat angles C4'-P-C4' energy: -79.854 flat angles P-C4'-P energy: -43.182 tors. eta vs tors. theta energy: -109.403 Dist. restrs. and SS energy: 0.632 (S_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: 296 Temperature: 1.150000 Total energy: -1226.959485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.959485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.772749 (E_RNA) where: Base-Base interactions energy: -881.566 where: short stacking energy: -357.645 Base-Backbone interact. energy: -1.297 local terms energy: -344.909729 where: bonds (distance) C4'-P energy: -58.819 bonds (distance) P-C4' energy: -66.702 flat angles C4'-P-C4' energy: -69.941 flat angles P-C4'-P energy: -51.674 tors. eta vs tors. theta energy: -97.774 Dist. restrs. and SS energy: 0.813 (S_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: 296 Temperature: 1.200000 Total energy: -1209.846758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.846758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.190627 (E_RNA) where: Base-Base interactions energy: -856.221 where: short stacking energy: -351.177 Base-Backbone interact. energy: -1.127 local terms energy: -352.842677 where: bonds (distance) C4'-P energy: -54.317 bonds (distance) P-C4' energy: -73.088 flat angles C4'-P-C4' energy: -73.768 flat angles P-C4'-P energy: -50.583 tors. eta vs tors. theta energy: -101.087 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1203.118832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.118832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.019060 (E_RNA) where: Base-Base interactions energy: -845.590 where: short stacking energy: -357.618 Base-Backbone interact. energy: -1.507 local terms energy: -358.922339 where: bonds (distance) C4'-P energy: -68.209 bonds (distance) P-C4' energy: -63.631 flat angles C4'-P-C4' energy: -68.241 flat angles P-C4'-P energy: -50.852 tors. eta vs tors. theta energy: -107.989 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1016.427821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.427821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.728437 (E_RNA) where: Base-Base interactions energy: -713.094 where: short stacking energy: -277.055 Base-Backbone interact. energy: -0.252 local terms energy: -304.382092 where: bonds (distance) C4'-P energy: -60.850 bonds (distance) P-C4' energy: -59.900 flat angles C4'-P-C4' energy: -71.965 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -69.054 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -941.038661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.038661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.218747 (E_RNA) where: Base-Base interactions energy: -659.452 where: short stacking energy: -271.114 Base-Backbone interact. energy: 0.464 local terms energy: -293.231285 where: bonds (distance) C4'-P energy: -60.896 bonds (distance) P-C4' energy: -62.183 flat angles C4'-P-C4' energy: -65.295 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -62.232 Dist. restrs. and SS energy: 11.180 (S_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: 297 Temperature: 0.900000 Total energy: -1450.300559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.300559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.905745 (E_RNA) where: Base-Base interactions energy: -1023.680 where: short stacking energy: -439.504 Base-Backbone interact. energy: -0.776 local terms energy: -426.449363 where: bonds (distance) C4'-P energy: -78.881 bonds (distance) P-C4' energy: -81.000 flat angles C4'-P-C4' energy: -75.256 flat angles P-C4'-P energy: -60.203 tors. eta vs tors. theta energy: -131.109 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. 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: -1405.478840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.478840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.936281 (E_RNA) where: Base-Base interactions energy: -1001.645 where: short stacking energy: -443.596 Base-Backbone interact. energy: -1.943 local terms energy: -402.348132 where: bonds (distance) C4'-P energy: -62.827 bonds (distance) P-C4' energy: -66.703 flat angles C4'-P-C4' energy: -90.245 flat angles P-C4'-P energy: -58.103 tors. eta vs tors. theta energy: -124.470 Dist. restrs. and SS energy: 0.457 (S_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: 297 Temperature: 1.000000 Total energy: -1385.350704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.350704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.552076 (E_RNA) where: Base-Base interactions energy: -987.237 where: short stacking energy: -414.405 Base-Backbone interact. energy: -0.590 local terms energy: -402.724984 where: bonds (distance) C4'-P energy: -70.413 bonds (distance) P-C4' energy: -68.335 flat angles C4'-P-C4' energy: -86.746 flat angles P-C4'-P energy: -49.470 tors. eta vs tors. theta energy: -127.760 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1339.964355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.964355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.466787 (E_RNA) where: Base-Base interactions energy: -942.785 where: short stacking energy: -403.505 Base-Backbone interact. energy: -1.109 local terms energy: -396.572473 where: bonds (distance) C4'-P energy: -64.115 bonds (distance) P-C4' energy: -74.504 flat angles C4'-P-C4' energy: -85.935 flat angles P-C4'-P energy: -54.634 tors. eta vs tors. theta energy: -117.384 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1280.876214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.876214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.259400 (E_RNA) where: Base-Base interactions energy: -904.408 where: short stacking energy: -363.210 Base-Backbone interact. energy: -1.059 local terms energy: -375.792528 where: bonds (distance) C4'-P energy: -77.150 bonds (distance) P-C4' energy: -73.867 flat angles C4'-P-C4' energy: -83.616 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -104.497 Dist. restrs. and SS energy: 0.383 (S_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: 297 Temperature: 1.150000 Total energy: -1258.777919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.777919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.450164 (E_RNA) where: Base-Base interactions energy: -894.313 where: short stacking energy: -361.957 Base-Backbone interact. energy: -1.280 local terms energy: -363.857358 where: bonds (distance) C4'-P energy: -72.005 bonds (distance) P-C4' energy: -69.053 flat angles C4'-P-C4' energy: -78.620 flat angles P-C4'-P energy: -45.223 tors. eta vs tors. theta energy: -98.956 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1178.410800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.410800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.089561 (E_RNA) where: Base-Base interactions energy: -827.572 where: short stacking energy: -341.460 Base-Backbone interact. energy: -1.526 local terms energy: -349.992057 where: bonds (distance) C4'-P energy: -64.122 bonds (distance) P-C4' energy: -64.745 flat angles C4'-P-C4' energy: -77.712 flat angles P-C4'-P energy: -48.276 tors. eta vs tors. theta energy: -95.137 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1175.412121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.412121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.841134 (E_RNA) where: Base-Base interactions energy: -829.567 where: short stacking energy: -353.542 Base-Backbone interact. energy: -0.471 local terms energy: -348.802931 where: bonds (distance) C4'-P energy: -56.002 bonds (distance) P-C4' energy: -54.842 flat angles C4'-P-C4' energy: -81.838 flat angles P-C4'-P energy: -60.161 tors. eta vs tors. theta energy: -95.959 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1036.977171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.977171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.700655 (E_RNA) where: Base-Base interactions energy: -737.219 where: short stacking energy: -281.294 Base-Backbone interact. energy: 0.113 local terms energy: -303.595104 where: bonds (distance) C4'-P energy: -72.781 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -70.082 flat angles P-C4'-P energy: -44.049 tors. eta vs tors. theta energy: -77.690 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -979.650696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.650696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.710263 (E_RNA) where: Base-Base interactions energy: -709.648 where: short stacking energy: -295.776 Base-Backbone interact. energy: 2.067 local terms energy: -283.129419 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -61.101 flat angles C4'-P-C4' energy: -69.151 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -72.810 Dist. restrs. and SS energy: 11.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1437.978763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.978763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.503956 (E_RNA) where: Base-Base interactions energy: -1019.929 where: short stacking energy: -444.821 Base-Backbone interact. energy: -2.494 local terms energy: -416.080557 where: bonds (distance) C4'-P energy: -76.190 bonds (distance) P-C4' energy: -68.668 flat angles C4'-P-C4' energy: -89.318 flat angles P-C4'-P energy: -51.793 tors. eta vs tors. theta energy: -130.111 Dist. restrs. and SS energy: 0.525 (S_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: 298 Temperature: 0.950000 Total energy: -1433.206446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.206446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.707612 (E_RNA) where: Base-Base interactions energy: -992.055 where: short stacking energy: -426.336 Base-Backbone interact. energy: -1.813 local terms energy: -439.839396 where: bonds (distance) C4'-P energy: -71.002 bonds (distance) P-C4' energy: -79.756 flat angles C4'-P-C4' energy: -92.424 flat angles P-C4'-P energy: -64.235 tors. eta vs tors. theta energy: -132.423 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1403.428815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.428815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.861895 (E_RNA) where: Base-Base interactions energy: -982.189 where: short stacking energy: -431.035 Base-Backbone interact. energy: -0.746 local terms energy: -420.926877 where: bonds (distance) C4'-P energy: -77.177 bonds (distance) P-C4' energy: -67.190 flat angles C4'-P-C4' energy: -89.945 flat angles P-C4'-P energy: -56.138 tors. eta vs tors. theta energy: -130.477 Dist. restrs. and SS energy: 0.433 (S_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: 298 Temperature: 1.050000 Total energy: -1367.343591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.343591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.359970 (E_RNA) where: Base-Base interactions energy: -977.602 where: short stacking energy: -407.678 Base-Backbone interact. energy: -2.143 local terms energy: -392.614388 where: bonds (distance) C4'-P energy: -63.717 bonds (distance) P-C4' energy: -75.569 flat angles C4'-P-C4' energy: -77.460 flat angles P-C4'-P energy: -53.155 tors. eta vs tors. theta energy: -122.713 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1296.938428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.938428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.352591 (E_RNA) where: Base-Base interactions energy: -916.912 where: short stacking energy: -377.289 Base-Backbone interact. energy: -0.557 local terms energy: -379.883423 where: bonds (distance) C4'-P energy: -61.487 bonds (distance) P-C4' energy: -73.762 flat angles C4'-P-C4' energy: -79.127 flat angles P-C4'-P energy: -55.010 tors. eta vs tors. theta energy: -110.498 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1251.749492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.749492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.709015 (E_RNA) where: Base-Base interactions energy: -866.465 where: short stacking energy: -369.491 Base-Backbone interact. energy: -2.798 local terms energy: -383.446181 where: bonds (distance) C4'-P energy: -77.459 bonds (distance) P-C4' energy: -70.800 flat angles C4'-P-C4' energy: -75.420 flat angles P-C4'-P energy: -48.768 tors. eta vs tors. theta energy: -110.999 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1207.461200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.461200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.976139 (E_RNA) where: Base-Base interactions energy: -879.759 where: short stacking energy: -348.557 Base-Backbone interact. energy: -1.087 local terms energy: -327.129909 where: bonds (distance) C4'-P energy: -59.809 bonds (distance) P-C4' energy: -65.449 flat angles C4'-P-C4' energy: -61.702 flat angles P-C4'-P energy: -44.174 tors. eta vs tors. theta energy: -95.996 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1148.428278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.428278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.370963 (E_RNA) where: Base-Base interactions energy: -815.818 where: short stacking energy: -340.384 Base-Backbone interact. energy: -1.647 local terms energy: -333.906529 where: bonds (distance) C4'-P energy: -54.133 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -72.278 flat angles P-C4'-P energy: -50.634 tors. eta vs tors. theta energy: -105.118 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. 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: -1013.038628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.038628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.496842 (E_RNA) where: Base-Base interactions energy: -719.944 where: short stacking energy: -279.639 Base-Backbone interact. energy: -1.621 local terms energy: -300.932489 where: bonds (distance) C4'-P energy: -73.485 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -74.188 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -69.332 Dist. restrs. and SS energy: 9.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -951.521292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.521292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.944476 (E_RNA) where: Base-Base interactions energy: -683.426 where: short stacking energy: -258.032 Base-Backbone interact. energy: 2.633 local terms energy: -284.151614 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -64.589 flat angles C4'-P-C4' energy: -75.751 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -56.114 Dist. restrs. and SS energy: 13.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1430.937352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.937352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.344946 (E_RNA) where: Base-Base interactions energy: -1002.043 where: short stacking energy: -438.650 Base-Backbone interact. energy: 1.431 local terms energy: -430.733000 where: bonds (distance) C4'-P energy: -69.831 bonds (distance) P-C4' energy: -80.461 flat angles C4'-P-C4' energy: -89.131 flat angles P-C4'-P energy: -64.276 tors. eta vs tors. theta energy: -127.033 Dist. restrs. and SS energy: 0.408 (S_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: 299 Temperature: 0.950000 Total energy: -1413.832320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.832320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.203622 (E_RNA) where: Base-Base interactions energy: -1000.691 where: short stacking energy: -433.609 Base-Backbone interact. energy: -0.311 local terms energy: -413.201894 where: bonds (distance) C4'-P energy: -66.500 bonds (distance) P-C4' energy: -75.832 flat angles C4'-P-C4' energy: -91.585 flat angles P-C4'-P energy: -55.007 tors. eta vs tors. theta energy: -124.277 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1391.928603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.928603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.289497 (E_RNA) where: Base-Base interactions energy: -966.306 where: short stacking energy: -427.776 Base-Backbone interact. energy: 0.174 local terms energy: -426.157559 where: bonds (distance) C4'-P energy: -76.814 bonds (distance) P-C4' energy: -70.412 flat angles C4'-P-C4' energy: -92.584 flat angles P-C4'-P energy: -60.358 tors. eta vs tors. theta energy: -125.990 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1307.584908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.584908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.160056 (E_RNA) where: Base-Base interactions energy: -930.164 where: short stacking energy: -400.319 Base-Backbone interact. energy: -1.745 local terms energy: -376.250613 where: bonds (distance) C4'-P energy: -70.140 bonds (distance) P-C4' energy: -57.157 flat angles C4'-P-C4' energy: -81.614 flat angles P-C4'-P energy: -55.523 tors. eta vs tors. theta energy: -111.817 Dist. restrs. and SS energy: 0.575 (S_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: -1357.592537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.592537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.632854 (E_RNA) where: Base-Base interactions energy: -969.192 where: short stacking energy: -423.009 Base-Backbone interact. energy: -1.008 local terms energy: -390.432856 where: bonds (distance) C4'-P energy: -60.165 bonds (distance) P-C4' energy: -66.620 flat angles C4'-P-C4' energy: -86.175 flat angles P-C4'-P energy: -59.597 tors. eta vs tors. theta energy: -117.876 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1273.879432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.879432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.370652 (E_RNA) where: Base-Base interactions energy: -903.529 where: short stacking energy: -375.556 Base-Backbone interact. energy: -0.687 local terms energy: -370.154605 where: bonds (distance) C4'-P energy: -72.865 bonds (distance) P-C4' energy: -66.806 flat angles C4'-P-C4' energy: -77.236 flat angles P-C4'-P energy: -44.539 tors. eta vs tors. theta energy: -108.709 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1193.417898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.417898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.890879 (E_RNA) where: Base-Base interactions energy: -851.176 where: short stacking energy: -335.558 Base-Backbone interact. energy: 3.799 local terms energy: -346.513776 where: bonds (distance) C4'-P energy: -61.444 bonds (distance) P-C4' energy: -67.505 flat angles C4'-P-C4' energy: -77.356 flat angles P-C4'-P energy: -46.693 tors. eta vs tors. theta energy: -93.516 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1170.305787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.305787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.490625 (E_RNA) where: Base-Base interactions energy: -826.369 where: short stacking energy: -347.456 Base-Backbone interact. energy: 1.279 local terms energy: -347.400182 where: bonds (distance) C4'-P energy: -56.627 bonds (distance) P-C4' energy: -65.707 flat angles C4'-P-C4' energy: -75.127 flat angles P-C4'-P energy: -44.039 tors. eta vs tors. theta energy: -105.900 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1065.929547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.929547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.844158 (E_RNA) where: Base-Base interactions energy: -765.633 where: short stacking energy: -298.851 Base-Backbone interact. energy: -1.886 local terms energy: -300.325037 where: bonds (distance) C4'-P energy: -60.132 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -63.821 flat angles P-C4'-P energy: -47.697 tors. eta vs tors. theta energy: -77.998 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -943.403643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.403643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.935334 (E_RNA) where: Base-Base interactions energy: -677.669 where: short stacking energy: -260.636 Base-Backbone interact. energy: -1.736 local terms energy: -272.530622 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -71.463 flat angles P-C4'-P energy: -43.544 tors. eta vs tors. theta energy: -61.120 Dist. restrs. and SS energy: 8.532 (S_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: 300 Temperature: 0.900000 Total energy: -1452.984167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.984167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.123570 (E_RNA) where: Base-Base interactions energy: -1026.081 where: short stacking energy: -427.841 Base-Backbone interact. energy: -0.250 local terms energy: -426.792528 where: bonds (distance) C4'-P energy: -76.023 bonds (distance) P-C4' energy: -70.448 flat angles C4'-P-C4' energy: -92.069 flat angles P-C4'-P energy: -63.738 tors. eta vs tors. theta energy: -124.514 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1408.389544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.389544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.948681 (E_RNA) where: Base-Base interactions energy: -994.650 where: short stacking energy: -447.904 Base-Backbone interact. energy: -1.990 local terms energy: -412.309270 where: bonds (distance) C4'-P energy: -67.374 bonds (distance) P-C4' energy: -71.587 flat angles C4'-P-C4' energy: -84.950 flat angles P-C4'-P energy: -57.663 tors. eta vs tors. theta energy: -130.735 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1402.103074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.103074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.775964 (E_RNA) where: Base-Base interactions energy: -987.941 where: short stacking energy: -444.530 Base-Backbone interact. energy: -1.253 local terms energy: -413.581791 where: bonds (distance) C4'-P energy: -63.107 bonds (distance) P-C4' energy: -75.348 flat angles C4'-P-C4' energy: -89.085 flat angles P-C4'-P energy: -59.839 tors. eta vs tors. theta energy: -126.202 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1328.534181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.534181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.071959 (E_RNA) where: Base-Base interactions energy: -922.734 where: short stacking energy: -389.850 Base-Backbone interact. energy: -0.945 local terms energy: -405.393479 where: bonds (distance) C4'-P energy: -81.477 bonds (distance) P-C4' energy: -75.642 flat angles C4'-P-C4' energy: -82.368 flat angles P-C4'-P energy: -54.147 tors. eta vs tors. theta energy: -111.758 Dist. restrs. and SS energy: 0.538 (S_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: -1329.224373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.224373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.562955 (E_RNA) where: Base-Base interactions energy: -943.754 where: short stacking energy: -386.794 Base-Backbone interact. energy: 1.138 local terms energy: -389.946410 where: bonds (distance) C4'-P energy: -67.197 bonds (distance) P-C4' energy: -76.542 flat angles C4'-P-C4' energy: -74.771 flat angles P-C4'-P energy: -55.045 tors. eta vs tors. theta energy: -116.391 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1271.690632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.690632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.614370 (E_RNA) where: Base-Base interactions energy: -883.423 where: short stacking energy: -356.402 Base-Backbone interact. energy: -1.621 local terms energy: -387.570233 where: bonds (distance) C4'-P energy: -79.493 bonds (distance) P-C4' energy: -74.316 flat angles C4'-P-C4' energy: -77.940 flat angles P-C4'-P energy: -46.871 tors. eta vs tors. theta energy: -108.950 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1212.422331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.422331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.290707 (E_RNA) where: Base-Base interactions energy: -833.695 where: short stacking energy: -366.698 Base-Backbone interact. energy: 3.861 local terms energy: -384.456172 where: bonds (distance) C4'-P energy: -65.677 bonds (distance) P-C4' energy: -81.280 flat angles C4'-P-C4' energy: -81.801 flat angles P-C4'-P energy: -53.811 tors. eta vs tors. theta energy: -101.888 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1178.572251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.572251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.793840 (E_RNA) where: Base-Base interactions energy: -848.621 where: short stacking energy: -356.918 Base-Backbone interact. energy: -1.059 local terms energy: -330.113855 where: bonds (distance) C4'-P energy: -49.156 bonds (distance) P-C4' energy: -61.510 flat angles C4'-P-C4' energy: -80.511 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -100.599 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1076.535721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.535721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.643051 (E_RNA) where: Base-Base interactions energy: -788.665 where: short stacking energy: -307.244 Base-Backbone interact. energy: -1.342 local terms energy: -290.635892 where: bonds (distance) C4'-P energy: -57.535 bonds (distance) P-C4' energy: -51.056 flat angles C4'-P-C4' energy: -61.386 flat angles P-C4'-P energy: -47.789 tors. eta vs tors. theta energy: -72.870 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -899.811141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.811141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.058415 (E_RNA) where: Base-Base interactions energy: -631.877 where: short stacking energy: -268.837 Base-Backbone interact. energy: -1.008 local terms energy: -273.173319 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -63.689 flat angles P-C4'-P energy: -43.781 tors. eta vs tors. theta energy: -61.807 Dist. restrs. and SS energy: 6.247 (S_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: 301 Temperature: 0.900000 Total energy: -1436.285221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.285221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.901331 (E_RNA) where: Base-Base interactions energy: -1002.436 where: short stacking energy: -435.130 Base-Backbone interact. energy: -0.185 local terms energy: -434.280381 where: bonds (distance) C4'-P energy: -77.038 bonds (distance) P-C4' energy: -84.601 flat angles C4'-P-C4' energy: -81.749 flat angles P-C4'-P energy: -62.904 tors. eta vs tors. theta energy: -127.989 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1428.110314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.110314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.267048 (E_RNA) where: Base-Base interactions energy: -1010.761 where: short stacking energy: -438.646 Base-Backbone interact. energy: -0.929 local terms energy: -416.577660 where: bonds (distance) C4'-P energy: -78.662 bonds (distance) P-C4' energy: -78.869 flat angles C4'-P-C4' energy: -69.238 flat angles P-C4'-P energy: -58.050 tors. eta vs tors. theta energy: -131.758 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1398.883002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.883002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.500248 (E_RNA) where: Base-Base interactions energy: -968.117 where: short stacking energy: -418.809 Base-Backbone interact. energy: -1.849 local terms energy: -429.534483 where: bonds (distance) C4'-P energy: -72.198 bonds (distance) P-C4' energy: -83.217 flat angles C4'-P-C4' energy: -86.522 flat angles P-C4'-P energy: -64.018 tors. eta vs tors. theta energy: -123.579 Dist. restrs. and SS energy: 0.617 (S_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: 301 Temperature: 1.050000 Total energy: -1362.410034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.410034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.854682 (E_RNA) where: Base-Base interactions energy: -944.239 where: short stacking energy: -414.300 Base-Backbone interact. energy: -1.263 local terms energy: -420.353227 where: bonds (distance) C4'-P energy: -82.960 bonds (distance) P-C4' energy: -82.740 flat angles C4'-P-C4' energy: -75.312 flat angles P-C4'-P energy: -49.465 tors. eta vs tors. theta energy: -129.876 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1283.233085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.233085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.183004 (E_RNA) where: Base-Base interactions energy: -932.919 where: short stacking energy: -373.141 Base-Backbone interact. energy: 2.773 local terms energy: -354.036389 where: bonds (distance) C4'-P energy: -59.794 bonds (distance) P-C4' energy: -61.188 flat angles C4'-P-C4' energy: -79.345 flat angles P-C4'-P energy: -45.472 tors. eta vs tors. theta energy: -108.238 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1236.845396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.845396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.518030 (E_RNA) where: Base-Base interactions energy: -860.861 where: short stacking energy: -366.670 Base-Backbone interact. energy: -2.097 local terms energy: -374.559245 where: bonds (distance) C4'-P energy: -60.130 bonds (distance) P-C4' energy: -67.657 flat angles C4'-P-C4' energy: -85.522 flat angles P-C4'-P energy: -60.512 tors. eta vs tors. theta energy: -100.738 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1214.265387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.265387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.368789 (E_RNA) where: Base-Base interactions energy: -846.447 where: short stacking energy: -368.675 Base-Backbone interact. energy: -1.390 local terms energy: -367.532310 where: bonds (distance) C4'-P energy: -71.638 bonds (distance) P-C4' energy: -58.312 flat angles C4'-P-C4' energy: -77.536 flat angles P-C4'-P energy: -53.152 tors. eta vs tors. theta energy: -106.894 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1188.064322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.064322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.788218 (E_RNA) where: Base-Base interactions energy: -838.400 where: short stacking energy: -340.016 Base-Backbone interact. energy: 0.178 local terms energy: -350.566462 where: bonds (distance) C4'-P energy: -67.280 bonds (distance) P-C4' energy: -62.963 flat angles C4'-P-C4' energy: -75.414 flat angles P-C4'-P energy: -51.090 tors. eta vs tors. theta energy: -93.820 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. 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: -1049.644046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.644046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.228216 (E_RNA) where: Base-Base interactions energy: -735.519 where: short stacking energy: -308.819 Base-Backbone interact. energy: -1.471 local terms energy: -315.237745 where: bonds (distance) C4'-P energy: -62.973 bonds (distance) P-C4' energy: -67.745 flat angles C4'-P-C4' energy: -61.250 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -83.142 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -899.665575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.665575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.329633 (E_RNA) where: Base-Base interactions energy: -616.706 where: short stacking energy: -267.035 Base-Backbone interact. energy: 1.056 local terms energy: -295.679835 where: bonds (distance) C4'-P energy: -61.246 bonds (distance) P-C4' energy: -65.599 flat angles C4'-P-C4' energy: -74.580 flat angles P-C4'-P energy: -43.622 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 11.664 (S_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: 302 Temperature: 0.900000 Total energy: -1442.487094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.487094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.771659 (E_RNA) where: Base-Base interactions energy: -1000.015 where: short stacking energy: -423.493 Base-Backbone interact. energy: -1.165 local terms energy: -441.591679 where: bonds (distance) C4'-P energy: -83.391 bonds (distance) P-C4' energy: -79.222 flat angles C4'-P-C4' energy: -89.756 flat angles P-C4'-P energy: -65.197 tors. eta vs tors. theta energy: -124.025 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. 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: -1430.362125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.362125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.568906 (E_RNA) where: Base-Base interactions energy: -1002.291 where: short stacking energy: -433.141 Base-Backbone interact. energy: -0.711 local terms energy: -427.567215 where: bonds (distance) C4'-P energy: -76.746 bonds (distance) P-C4' energy: -71.580 flat angles C4'-P-C4' energy: -82.869 flat angles P-C4'-P energy: -66.471 tors. eta vs tors. theta energy: -129.902 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1385.266699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.266699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.748673 (E_RNA) where: Base-Base interactions energy: -985.433 where: short stacking energy: -434.323 Base-Backbone interact. energy: 0.840 local terms energy: -401.155928 where: bonds (distance) C4'-P energy: -54.251 bonds (distance) P-C4' energy: -71.250 flat angles C4'-P-C4' energy: -89.070 flat angles P-C4'-P energy: -54.889 tors. eta vs tors. theta energy: -131.696 Dist. restrs. and SS energy: 0.482 (S_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: 302 Temperature: 1.050000 Total energy: -1371.169246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.169246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.313323 (E_RNA) where: Base-Base interactions energy: -961.929 where: short stacking energy: -415.200 Base-Backbone interact. energy: -1.029 local terms energy: -413.355688 where: bonds (distance) C4'-P energy: -70.988 bonds (distance) P-C4' energy: -69.363 flat angles C4'-P-C4' energy: -91.738 flat angles P-C4'-P energy: -56.435 tors. eta vs tors. theta energy: -124.832 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1277.433395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.433395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.736234 (E_RNA) where: Base-Base interactions energy: -916.251 where: short stacking energy: -370.795 Base-Backbone interact. energy: -2.006 local terms energy: -359.478799 where: bonds (distance) C4'-P energy: -55.294 bonds (distance) P-C4' energy: -60.647 flat angles C4'-P-C4' energy: -79.373 flat angles P-C4'-P energy: -59.669 tors. eta vs tors. theta energy: -104.496 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1258.990383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.990383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.036354 (E_RNA) where: Base-Base interactions energy: -900.621 where: short stacking energy: -366.823 Base-Backbone interact. energy: 1.629 local terms energy: -361.043468 where: bonds (distance) C4'-P energy: -63.313 bonds (distance) P-C4' energy: -70.861 flat angles C4'-P-C4' energy: -72.488 flat angles P-C4'-P energy: -52.586 tors. eta vs tors. theta energy: -101.795 Dist. restrs. and SS energy: 1.046 (S_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: 302 Temperature: 1.200000 Total energy: -1195.020583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.020583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.151063 (E_RNA) where: Base-Base interactions energy: -844.683 where: short stacking energy: -351.837 Base-Backbone interact. energy: -0.956 local terms energy: -350.512564 where: bonds (distance) C4'-P energy: -52.093 bonds (distance) P-C4' energy: -69.928 flat angles C4'-P-C4' energy: -83.151 flat angles P-C4'-P energy: -42.341 tors. eta vs tors. theta energy: -102.999 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1179.748059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.748059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.566927 (E_RNA) where: Base-Base interactions energy: -849.185 where: short stacking energy: -346.170 Base-Backbone interact. energy: 0.321 local terms energy: -333.702321 where: bonds (distance) C4'-P energy: -63.558 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -73.285 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -94.539 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1062.784779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.784779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.033084 (E_RNA) where: Base-Base interactions energy: -753.702 where: short stacking energy: -294.843 Base-Backbone interact. energy: -0.450 local terms energy: -311.881161 where: bonds (distance) C4'-P energy: -54.362 bonds (distance) P-C4' energy: -63.776 flat angles C4'-P-C4' energy: -75.220 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -80.785 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -934.020661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.020661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.601537 (E_RNA) where: Base-Base interactions energy: -665.843 where: short stacking energy: -267.405 Base-Backbone interact. energy: -2.751 local terms energy: -271.007191 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -59.043 flat angles C4'-P-C4' energy: -69.263 flat angles P-C4'-P energy: -35.607 tors. eta vs tors. theta energy: -70.805 Dist. restrs. and SS energy: 5.581 (S_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: 303 Temperature: 0.900000 Total energy: -1457.589797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.589797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.246130 (E_RNA) where: Base-Base interactions energy: -1026.663 where: short stacking energy: -436.574 Base-Backbone interact. energy: -1.616 local terms energy: -429.966780 where: bonds (distance) C4'-P energy: -71.659 bonds (distance) P-C4' energy: -88.123 flat angles C4'-P-C4' energy: -84.132 flat angles P-C4'-P energy: -58.019 tors. eta vs tors. theta energy: -128.033 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. 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: -1431.895493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.895493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.215802 (E_RNA) where: Base-Base interactions energy: -1016.262 where: short stacking energy: -441.681 Base-Backbone interact. energy: 0.675 local terms energy: -416.628917 where: bonds (distance) C4'-P energy: -68.277 bonds (distance) P-C4' energy: -72.176 flat angles C4'-P-C4' energy: -80.396 flat angles P-C4'-P energy: -67.258 tors. eta vs tors. theta energy: -128.523 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1354.145570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.145570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.737752 (E_RNA) where: Base-Base interactions energy: -950.918 where: short stacking energy: -401.645 Base-Backbone interact. energy: -1.116 local terms energy: -402.703354 where: bonds (distance) C4'-P energy: -67.294 bonds (distance) P-C4' energy: -67.692 flat angles C4'-P-C4' energy: -84.701 flat angles P-C4'-P energy: -54.645 tors. eta vs tors. theta energy: -128.372 Dist. restrs. and SS energy: 0.592 (S_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: 303 Temperature: 1.050000 Total energy: -1367.782482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.782482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.106145 (E_RNA) where: Base-Base interactions energy: -969.021 where: short stacking energy: -423.271 Base-Backbone interact. energy: -1.565 local terms energy: -399.519987 where: bonds (distance) C4'-P energy: -72.009 bonds (distance) P-C4' energy: -62.095 flat angles C4'-P-C4' energy: -73.309 flat angles P-C4'-P energy: -58.587 tors. eta vs tors. theta energy: -133.519 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1288.351784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.351784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.576328 (E_RNA) where: Base-Base interactions energy: -909.053 where: short stacking energy: -378.266 Base-Backbone interact. energy: 3.116 local terms energy: -383.639246 where: bonds (distance) C4'-P energy: -68.769 bonds (distance) P-C4' energy: -73.213 flat angles C4'-P-C4' energy: -79.396 flat angles P-C4'-P energy: -54.913 tors. eta vs tors. theta energy: -107.349 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1266.839076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.839076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.156764 (E_RNA) where: Base-Base interactions energy: -912.505 where: short stacking energy: -358.760 Base-Backbone interact. energy: -1.038 local terms energy: -354.614501 where: bonds (distance) C4'-P energy: -61.386 bonds (distance) P-C4' energy: -75.726 flat angles C4'-P-C4' energy: -69.891 flat angles P-C4'-P energy: -48.478 tors. eta vs tors. theta energy: -99.133 Dist. restrs. and SS energy: 1.318 (S_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: 303 Temperature: 1.200000 Total energy: -1220.096311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.096311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.879032 (E_RNA) where: Base-Base interactions energy: -872.011 where: short stacking energy: -359.641 Base-Backbone interact. energy: -1.890 local terms energy: -348.978537 where: bonds (distance) C4'-P energy: -52.288 bonds (distance) P-C4' energy: -78.306 flat angles C4'-P-C4' energy: -75.967 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -101.399 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1062.369812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.369812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.493830 (E_RNA) where: Base-Base interactions energy: -742.719 where: short stacking energy: -307.120 Base-Backbone interact. energy: -2.900 local terms energy: -318.874270 where: bonds (distance) C4'-P energy: -63.529 bonds (distance) P-C4' energy: -53.663 flat angles C4'-P-C4' energy: -71.008 flat angles P-C4'-P energy: -48.887 tors. eta vs tors. theta energy: -81.786 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1069.255482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.255482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.535614 (E_RNA) where: Base-Base interactions energy: -753.304 where: short stacking energy: -318.555 Base-Backbone interact. energy: -0.677 local terms energy: -318.554654 where: bonds (distance) C4'-P energy: -63.115 bonds (distance) P-C4' energy: -67.772 flat angles C4'-P-C4' energy: -76.566 flat angles P-C4'-P energy: -42.457 tors. eta vs tors. theta energy: -68.646 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -941.406915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.406915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.998207 (E_RNA) where: Base-Base interactions energy: -659.383 where: short stacking energy: -270.957 Base-Backbone interact. energy: -4.067 local terms energy: -287.548898 where: bonds (distance) C4'-P energy: -66.674 bonds (distance) P-C4' energy: -68.679 flat angles C4'-P-C4' energy: -62.231 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -55.630 Dist. restrs. and SS energy: 9.591 (S_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: 304 Temperature: 0.900000 Total energy: -1447.071770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.071770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.302002 (E_RNA) where: Base-Base interactions energy: -1014.877 where: short stacking energy: -431.624 Base-Backbone interact. energy: -0.955 local terms energy: -431.469092 where: bonds (distance) C4'-P energy: -68.653 bonds (distance) P-C4' energy: -82.987 flat angles C4'-P-C4' energy: -90.541 flat angles P-C4'-P energy: -63.755 tors. eta vs tors. theta energy: -125.533 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. 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: -1413.697857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.697857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.283913 (E_RNA) where: Base-Base interactions energy: -1000.789 where: short stacking energy: -440.870 Base-Backbone interact. energy: 1.711 local terms energy: -415.205910 where: bonds (distance) C4'-P energy: -66.435 bonds (distance) P-C4' energy: -70.210 flat angles C4'-P-C4' energy: -86.461 flat angles P-C4'-P energy: -60.408 tors. eta vs tors. theta energy: -131.692 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1400.734716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.734716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.093384 (E_RNA) where: Base-Base interactions energy: -986.786 where: short stacking energy: -423.414 Base-Backbone interact. energy: 0.050 local terms energy: -416.357747 where: bonds (distance) C4'-P energy: -73.703 bonds (distance) P-C4' energy: -71.323 flat angles C4'-P-C4' energy: -86.675 flat angles P-C4'-P energy: -57.110 tors. eta vs tors. theta energy: -127.547 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1341.343928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.343928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.836245 (E_RNA) where: Base-Base interactions energy: -928.788 where: short stacking energy: -385.991 Base-Backbone interact. energy: -1.373 local terms energy: -411.675412 where: bonds (distance) C4'-P energy: -71.000 bonds (distance) P-C4' energy: -76.991 flat angles C4'-P-C4' energy: -85.728 flat angles P-C4'-P energy: -62.585 tors. eta vs tors. theta energy: -115.371 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1258.574410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.574410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.240982 (E_RNA) where: Base-Base interactions energy: -897.131 where: short stacking energy: -362.741 Base-Backbone interact. energy: -0.683 local terms energy: -361.426602 where: bonds (distance) C4'-P energy: -66.359 bonds (distance) P-C4' energy: -65.268 flat angles C4'-P-C4' energy: -75.008 flat angles P-C4'-P energy: -55.431 tors. eta vs tors. theta energy: -99.359 Dist. restrs. and SS energy: 0.667 (S_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: 304 Temperature: 1.150000 Total energy: -1254.275266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.275266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.723541 (E_RNA) where: Base-Base interactions energy: -884.706 where: short stacking energy: -371.516 Base-Backbone interact. energy: -1.221 local terms energy: -369.796325 where: bonds (distance) C4'-P energy: -69.731 bonds (distance) P-C4' energy: -64.860 flat angles C4'-P-C4' energy: -75.905 flat angles P-C4'-P energy: -52.624 tors. eta vs tors. theta energy: -106.677 Dist. restrs. and SS energy: 1.448 (S_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: 304 Temperature: 1.200000 Total energy: -1079.090038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.090038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.586357 (E_RNA) where: Base-Base interactions energy: -751.373 where: short stacking energy: -317.341 Base-Backbone interact. energy: -2.546 local terms energy: -330.667082 where: bonds (distance) C4'-P energy: -58.605 bonds (distance) P-C4' energy: -66.222 flat angles C4'-P-C4' energy: -65.723 flat angles P-C4'-P energy: -57.454 tors. eta vs tors. theta energy: -82.663 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1211.385579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.385579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.390953 (E_RNA) where: Base-Base interactions energy: -864.222 where: short stacking energy: -341.967 Base-Backbone interact. energy: -2.308 local terms energy: -345.860542 where: bonds (distance) C4'-P energy: -67.045 bonds (distance) P-C4' energy: -65.656 flat angles C4'-P-C4' energy: -75.389 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -94.380 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1050.486462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.486462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.253897 (E_RNA) where: Base-Base interactions energy: -748.497 where: short stacking energy: -308.409 Base-Backbone interact. energy: -0.460 local terms energy: -303.296693 where: bonds (distance) C4'-P energy: -64.042 bonds (distance) P-C4' energy: -58.703 flat angles C4'-P-C4' energy: -68.614 flat angles P-C4'-P energy: -43.393 tors. eta vs tors. theta energy: -68.545 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -938.664763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.664763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.641152 (E_RNA) where: Base-Base interactions energy: -681.413 where: short stacking energy: -282.965 Base-Backbone interact. energy: -1.646 local terms energy: -264.583065 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -54.914 flat angles C4'-P-C4' energy: -61.164 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -75.385 Dist. restrs. and SS energy: 8.976 (S_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: 305 Temperature: 0.900000 Total energy: -1441.452821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.452821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.996406 (E_RNA) where: Base-Base interactions energy: -1004.009 where: short stacking energy: -442.318 Base-Backbone interact. energy: -3.613 local terms energy: -434.374956 where: bonds (distance) C4'-P energy: -82.342 bonds (distance) P-C4' energy: -83.026 flat angles C4'-P-C4' energy: -90.415 flat angles P-C4'-P energy: -56.759 tors. eta vs tors. theta energy: -121.834 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1417.929745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.929745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.741667 (E_RNA) where: Base-Base interactions energy: -994.116 where: short stacking energy: -418.373 Base-Backbone interact. energy: -0.128 local terms energy: -425.497370 where: bonds (distance) C4'-P energy: -73.222 bonds (distance) P-C4' energy: -76.987 flat angles C4'-P-C4' energy: -88.173 flat angles P-C4'-P energy: -62.712 tors. eta vs tors. theta energy: -124.404 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1399.198708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.198708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.767823 (E_RNA) where: Base-Base interactions energy: -982.402 where: short stacking energy: -445.132 Base-Backbone interact. energy: -1.579 local terms energy: -415.786827 where: bonds (distance) C4'-P energy: -71.885 bonds (distance) P-C4' energy: -74.993 flat angles C4'-P-C4' energy: -89.108 flat angles P-C4'-P energy: -53.153 tors. eta vs tors. theta energy: -126.648 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1342.318613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.318613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.701807 (E_RNA) where: Base-Base interactions energy: -940.553 where: short stacking energy: -410.230 Base-Backbone interact. energy: -1.534 local terms energy: -400.614370 where: bonds (distance) C4'-P energy: -64.757 bonds (distance) P-C4' energy: -70.822 flat angles C4'-P-C4' energy: -86.016 flat angles P-C4'-P energy: -55.865 tors. eta vs tors. theta energy: -123.155 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1267.928932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.928932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.643896 (E_RNA) where: Base-Base interactions energy: -903.337 where: short stacking energy: -381.111 Base-Backbone interact. energy: -1.597 local terms energy: -363.709382 where: bonds (distance) C4'-P energy: -66.552 bonds (distance) P-C4' energy: -70.111 flat angles C4'-P-C4' energy: -82.506 flat angles P-C4'-P energy: -43.357 tors. eta vs tors. theta energy: -101.184 Dist. restrs. and SS energy: 0.715 (S_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: 305 Temperature: 1.150000 Total energy: -1268.164501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.164501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.690078 (E_RNA) where: Base-Base interactions energy: -880.221 where: short stacking energy: -371.654 Base-Backbone interact. energy: -2.595 local terms energy: -385.873584 where: bonds (distance) C4'-P energy: -61.422 bonds (distance) P-C4' energy: -69.302 flat angles C4'-P-C4' energy: -85.396 flat angles P-C4'-P energy: -61.300 tors. eta vs tors. theta energy: -108.454 Dist. restrs. and SS energy: 0.526 (S_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: 305 Temperature: 1.200000 Total energy: -1097.428120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.428120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.450687 (E_RNA) where: Base-Base interactions energy: -757.606 where: short stacking energy: -311.030 Base-Backbone interact. energy: -0.067 local terms energy: -344.777342 where: bonds (distance) C4'-P energy: -64.707 bonds (distance) P-C4' energy: -64.477 flat angles C4'-P-C4' energy: -83.733 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -91.872 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1205.470100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.470100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.713859 (E_RNA) where: Base-Base interactions energy: -855.369 where: short stacking energy: -375.135 Base-Backbone interact. energy: -0.752 local terms energy: -350.593256 where: bonds (distance) C4'-P energy: -62.031 bonds (distance) P-C4' energy: -68.475 flat angles C4'-P-C4' energy: -65.762 flat angles P-C4'-P energy: -47.329 tors. eta vs tors. theta energy: -106.996 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1073.978495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.978495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.703475 (E_RNA) where: Base-Base interactions energy: -739.945 where: short stacking energy: -300.269 Base-Backbone interact. energy: -1.830 local terms energy: -333.928680 where: bonds (distance) C4'-P energy: -70.367 bonds (distance) P-C4' energy: -69.054 flat angles C4'-P-C4' energy: -78.315 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -79.325 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -954.801030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.801030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.378709 (E_RNA) where: Base-Base interactions energy: -684.644 where: short stacking energy: -261.848 Base-Backbone interact. energy: -2.485 local terms energy: -277.249897 where: bonds (distance) C4'-P energy: -58.489 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -72.352 Dist. restrs. and SS energy: 9.578 (S_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: 306 Temperature: 0.900000 Total energy: -1462.906467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.906467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.646237 (E_RNA) where: Base-Base interactions energy: -1045.444 where: short stacking energy: -439.987 Base-Backbone interact. energy: -1.260 local terms energy: -416.942325 where: bonds (distance) C4'-P energy: -72.659 bonds (distance) P-C4' energy: -67.961 flat angles C4'-P-C4' energy: -86.921 flat angles P-C4'-P energy: -61.023 tors. eta vs tors. theta energy: -128.378 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1417.607954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.607954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.078674 (E_RNA) where: Base-Base interactions energy: -998.556 where: short stacking energy: -442.667 Base-Backbone interact. energy: -0.709 local terms energy: -420.813707 where: bonds (distance) C4'-P energy: -70.197 bonds (distance) P-C4' energy: -77.504 flat angles C4'-P-C4' energy: -85.934 flat angles P-C4'-P energy: -57.919 tors. eta vs tors. theta energy: -129.260 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1385.258827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.258827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.095029 (E_RNA) where: Base-Base interactions energy: -973.763 where: short stacking energy: -427.593 Base-Backbone interact. energy: -0.864 local terms energy: -411.467763 where: bonds (distance) C4'-P energy: -65.913 bonds (distance) P-C4' energy: -71.661 flat angles C4'-P-C4' energy: -87.157 flat angles P-C4'-P energy: -58.558 tors. eta vs tors. theta energy: -128.180 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1348.963112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.963112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.727757 (E_RNA) where: Base-Base interactions energy: -953.266 where: short stacking energy: -422.523 Base-Backbone interact. energy: 2.006 local terms energy: -398.467692 where: bonds (distance) C4'-P energy: -58.851 bonds (distance) P-C4' energy: -61.924 flat angles C4'-P-C4' energy: -89.295 flat angles P-C4'-P energy: -63.054 tors. eta vs tors. theta energy: -125.344 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1267.262865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.262865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.403116 (E_RNA) where: Base-Base interactions energy: -898.777 where: short stacking energy: -376.205 Base-Backbone interact. energy: -0.904 local terms energy: -367.722802 where: bonds (distance) C4'-P energy: -64.694 bonds (distance) P-C4' energy: -76.637 flat angles C4'-P-C4' energy: -82.872 flat angles P-C4'-P energy: -45.703 tors. eta vs tors. theta energy: -97.816 Dist. restrs. and SS energy: 0.140 (S_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: 306 Temperature: 1.150000 Total energy: -1228.620536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.620536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.223524 (E_RNA) where: Base-Base interactions energy: -841.202 where: short stacking energy: -355.568 Base-Backbone interact. energy: -1.032 local terms energy: -387.989521 where: bonds (distance) C4'-P energy: -72.320 bonds (distance) P-C4' energy: -66.394 flat angles C4'-P-C4' energy: -81.093 flat angles P-C4'-P energy: -64.453 tors. eta vs tors. theta energy: -103.729 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1214.636783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.636783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.172464 (E_RNA) where: Base-Base interactions energy: -839.497 where: short stacking energy: -354.531 Base-Backbone interact. energy: -1.346 local terms energy: -375.329594 where: bonds (distance) C4'-P energy: -57.217 bonds (distance) P-C4' energy: -74.038 flat angles C4'-P-C4' energy: -79.039 flat angles P-C4'-P energy: -54.188 tors. eta vs tors. theta energy: -110.848 Dist. restrs. and SS energy: 1.536 (S_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: 306 Temperature: 1.250000 Total energy: -1065.220153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.220153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.957311 (E_RNA) where: Base-Base interactions energy: -756.694 where: short stacking energy: -312.220 Base-Backbone interact. energy: 1.146 local terms energy: -314.409299 where: bonds (distance) C4'-P energy: -61.383 bonds (distance) P-C4' energy: -54.121 flat angles C4'-P-C4' energy: -78.865 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -76.337 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1062.783251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.783251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.124223 (E_RNA) where: Base-Base interactions energy: -768.154 where: short stacking energy: -315.458 Base-Backbone interact. energy: -0.778 local terms energy: -295.191522 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -79.873 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -71.656 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -892.986818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.986818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.162680 (E_RNA) where: Base-Base interactions energy: -623.554 where: short stacking energy: -259.863 Base-Backbone interact. energy: -1.930 local terms energy: -276.679500 where: bonds (distance) C4'-P energy: -51.218 bonds (distance) P-C4' energy: -69.399 flat angles C4'-P-C4' energy: -59.517 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -58.918 Dist. restrs. and SS energy: 9.176 (S_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: 307 Temperature: 0.900000 Total energy: -1449.503447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.503447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.773804 (E_RNA) where: Base-Base interactions energy: -1022.619 where: short stacking energy: -419.641 Base-Backbone interact. energy: -2.240 local terms energy: -424.914270 where: bonds (distance) C4'-P energy: -68.755 bonds (distance) P-C4' energy: -85.037 flat angles C4'-P-C4' energy: -90.476 flat angles P-C4'-P energy: -63.748 tors. eta vs tors. theta energy: -116.899 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. 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: -1410.373500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.373500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.369840 (E_RNA) where: Base-Base interactions energy: -999.948 where: short stacking energy: -427.650 Base-Backbone interact. energy: -2.035 local terms energy: -409.387401 where: bonds (distance) C4'-P energy: -67.515 bonds (distance) P-C4' energy: -71.999 flat angles C4'-P-C4' energy: -87.427 flat angles P-C4'-P energy: -57.351 tors. eta vs tors. theta energy: -125.096 Dist. restrs. and SS energy: 0.996 (S_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: 307 Temperature: 1.000000 Total energy: -1397.805604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.805604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.675615 (E_RNA) where: Base-Base interactions energy: -995.503 where: short stacking energy: -436.625 Base-Backbone interact. energy: 1.057 local terms energy: -408.229405 where: bonds (distance) C4'-P energy: -66.140 bonds (distance) P-C4' energy: -70.448 flat angles C4'-P-C4' energy: -84.773 flat angles P-C4'-P energy: -57.227 tors. eta vs tors. theta energy: -129.642 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1380.657374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.657374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.933598 (E_RNA) where: Base-Base interactions energy: -973.109 where: short stacking energy: -436.975 Base-Backbone interact. energy: 0.020 local terms energy: -407.845436 where: bonds (distance) C4'-P energy: -70.622 bonds (distance) P-C4' energy: -63.505 flat angles C4'-P-C4' energy: -93.032 flat angles P-C4'-P energy: -50.746 tors. eta vs tors. theta energy: -129.941 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. 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: -1280.189477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.189477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.085151 (E_RNA) where: Base-Base interactions energy: -916.780 where: short stacking energy: -378.372 Base-Backbone interact. energy: -1.983 local terms energy: -362.321553 where: bonds (distance) C4'-P energy: -72.598 bonds (distance) P-C4' energy: -66.356 flat angles C4'-P-C4' energy: -75.926 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -105.585 Dist. restrs. and SS energy: 0.896 (S_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: 307 Temperature: 1.150000 Total energy: -1253.512551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.512551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.376281 (E_RNA) where: Base-Base interactions energy: -898.718 where: short stacking energy: -384.039 Base-Backbone interact. energy: -0.610 local terms energy: -355.048465 where: bonds (distance) C4'-P energy: -63.790 bonds (distance) P-C4' energy: -56.862 flat angles C4'-P-C4' energy: -73.139 flat angles P-C4'-P energy: -51.894 tors. eta vs tors. theta energy: -109.364 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1218.030591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.030591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.053551 (E_RNA) where: Base-Base interactions energy: -845.404 where: short stacking energy: -353.401 Base-Backbone interact. energy: -0.216 local terms energy: -375.432649 where: bonds (distance) C4'-P energy: -71.456 bonds (distance) P-C4' energy: -71.936 flat angles C4'-P-C4' energy: -76.783 flat angles P-C4'-P energy: -42.273 tors. eta vs tors. theta energy: -112.986 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1065.448415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.448415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.041852 (E_RNA) where: Base-Base interactions energy: -748.049 where: short stacking energy: -299.737 Base-Backbone interact. energy: 2.062 local terms energy: -325.054751 where: bonds (distance) C4'-P energy: -65.517 bonds (distance) P-C4' energy: -65.157 flat angles C4'-P-C4' energy: -65.651 flat angles P-C4'-P energy: -50.706 tors. eta vs tors. theta energy: -78.024 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1040.858595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.858595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.199802 (E_RNA) where: Base-Base interactions energy: -731.266 where: short stacking energy: -299.297 Base-Backbone interact. energy: -1.840 local terms energy: -310.094085 where: bonds (distance) C4'-P energy: -57.942 bonds (distance) P-C4' energy: -69.296 flat angles C4'-P-C4' energy: -67.777 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -75.061 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -872.159081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.159081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.962243 (E_RNA) where: Base-Base interactions energy: -612.301 where: short stacking energy: -244.883 Base-Backbone interact. energy: -0.317 local terms energy: -272.343997 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -63.335 flat angles P-C4'-P energy: -51.431 tors. eta vs tors. theta energy: -60.872 Dist. restrs. and SS energy: 12.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1416.569031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.569031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.977115 (E_RNA) where: Base-Base interactions energy: -989.968 where: short stacking energy: -437.259 Base-Backbone interact. energy: -1.491 local terms energy: -425.518731 where: bonds (distance) C4'-P energy: -76.906 bonds (distance) P-C4' energy: -77.133 flat angles C4'-P-C4' energy: -91.591 flat angles P-C4'-P energy: -56.420 tors. eta vs tors. theta energy: -123.469 Dist. restrs. and SS energy: 0.408 (S_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: 308 Temperature: 0.950000 Total energy: -1432.624725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.624725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.102989 (E_RNA) where: Base-Base interactions energy: -1003.912 where: short stacking energy: -407.639 Base-Backbone interact. energy: -1.962 local terms energy: -427.229029 where: bonds (distance) C4'-P energy: -78.710 bonds (distance) P-C4' energy: -77.547 flat angles C4'-P-C4' energy: -94.587 flat angles P-C4'-P energy: -55.239 tors. eta vs tors. theta energy: -121.145 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1380.928721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.928721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.616984 (E_RNA) where: Base-Base interactions energy: -955.867 where: short stacking energy: -422.179 Base-Backbone interact. energy: -1.728 local terms energy: -424.022007 where: bonds (distance) C4'-P energy: -78.330 bonds (distance) P-C4' energy: -76.724 flat angles C4'-P-C4' energy: -91.654 flat angles P-C4'-P energy: -53.288 tors. eta vs tors. theta energy: -124.024 Dist. restrs. and SS energy: 0.688 (S_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: -1370.971061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.971061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.498277 (E_RNA) where: Base-Base interactions energy: -960.650 where: short stacking energy: -417.011 Base-Backbone interact. energy: 0.703 local terms energy: -415.551436 where: bonds (distance) C4'-P energy: -67.529 bonds (distance) P-C4' energy: -68.488 flat angles C4'-P-C4' energy: -87.547 flat angles P-C4'-P energy: -61.191 tors. eta vs tors. theta energy: -130.797 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. 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: -1299.958807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.958807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.391707 (E_RNA) where: Base-Base interactions energy: -924.295 where: short stacking energy: -378.793 Base-Backbone interact. energy: -2.028 local terms energy: -374.069099 where: bonds (distance) C4'-P energy: -60.139 bonds (distance) P-C4' energy: -76.197 flat angles C4'-P-C4' energy: -80.065 flat angles P-C4'-P energy: -48.853 tors. eta vs tors. theta energy: -108.816 Dist. restrs. and SS energy: 0.433 (S_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: 308 Temperature: 1.150000 Total energy: -1244.241139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.241139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.898829 (E_RNA) where: Base-Base interactions energy: -883.922 where: short stacking energy: -365.901 Base-Backbone interact. energy: 2.836 local terms energy: -363.812595 where: bonds (distance) C4'-P energy: -61.109 bonds (distance) P-C4' energy: -69.835 flat angles C4'-P-C4' energy: -77.771 flat angles P-C4'-P energy: -47.667 tors. eta vs tors. theta energy: -107.431 Dist. restrs. and SS energy: 0.658 (S_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: 308 Temperature: 1.200000 Total energy: -1223.659756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.659756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.623465 (E_RNA) where: Base-Base interactions energy: -859.933 where: short stacking energy: -380.763 Base-Backbone interact. energy: 1.681 local terms energy: -366.371452 where: bonds (distance) C4'-P energy: -63.136 bonds (distance) P-C4' energy: -70.476 flat angles C4'-P-C4' energy: -74.713 flat angles P-C4'-P energy: -48.211 tors. eta vs tors. theta energy: -109.836 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1083.406591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.406591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.745022 (E_RNA) where: Base-Base interactions energy: -769.153 where: short stacking energy: -308.364 Base-Backbone interact. energy: 10.341 local terms energy: -326.933730 where: bonds (distance) C4'-P energy: -68.884 bonds (distance) P-C4' energy: -59.400 flat angles C4'-P-C4' energy: -66.232 flat angles P-C4'-P energy: -51.855 tors. eta vs tors. theta energy: -80.562 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. 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: -1075.760964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.760964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.488306 (E_RNA) where: Base-Base interactions energy: -746.377 where: short stacking energy: -327.248 Base-Backbone interact. energy: -1.047 local terms energy: -333.064381 where: bonds (distance) C4'-P energy: -61.360 bonds (distance) P-C4' energy: -65.028 flat angles C4'-P-C4' energy: -62.826 flat angles P-C4'-P energy: -47.851 tors. eta vs tors. theta energy: -96.000 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -835.683527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.683527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.588447 (E_RNA) where: Base-Base interactions energy: -568.426 where: short stacking energy: -250.352 Base-Backbone interact. energy: -1.894 local terms energy: -277.268294 where: bonds (distance) C4'-P energy: -57.306 bonds (distance) P-C4' energy: -70.165 flat angles C4'-P-C4' energy: -65.471 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 11.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1436.445336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.445336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.820154 (E_RNA) where: Base-Base interactions energy: -1000.147 where: short stacking energy: -426.457 Base-Backbone interact. energy: -0.574 local terms energy: -436.099044 where: bonds (distance) C4'-P energy: -71.401 bonds (distance) P-C4' energy: -75.499 flat angles C4'-P-C4' energy: -92.506 flat angles P-C4'-P energy: -71.376 tors. eta vs tors. theta energy: -125.317 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1415.000085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.000085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.389353 (E_RNA) where: Base-Base interactions energy: -1004.129 where: short stacking energy: -415.451 Base-Backbone interact. energy: -0.830 local terms energy: -410.430021 where: bonds (distance) C4'-P energy: -78.148 bonds (distance) P-C4' energy: -77.311 flat angles C4'-P-C4' energy: -73.294 flat angles P-C4'-P energy: -59.284 tors. eta vs tors. theta energy: -122.394 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1383.974328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.974328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.495728 (E_RNA) where: Base-Base interactions energy: -964.452 where: short stacking energy: -420.069 Base-Backbone interact. energy: -0.753 local terms energy: -419.291413 where: bonds (distance) C4'-P energy: -70.561 bonds (distance) P-C4' energy: -73.299 flat angles C4'-P-C4' energy: -89.790 flat angles P-C4'-P energy: -57.160 tors. eta vs tors. theta energy: -128.482 Dist. restrs. and SS energy: 0.521 (S_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: 309 Temperature: 1.050000 Total energy: -1366.733300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.733300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.076497 (E_RNA) where: Base-Base interactions energy: -981.812 where: short stacking energy: -434.313 Base-Backbone interact. energy: -1.129 local terms energy: -387.135573 where: bonds (distance) C4'-P energy: -67.338 bonds (distance) P-C4' energy: -61.140 flat angles C4'-P-C4' energy: -87.359 flat angles P-C4'-P energy: -45.581 tors. eta vs tors. theta energy: -125.718 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1276.489099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.489099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.442954 (E_RNA) where: Base-Base interactions energy: -911.517 where: short stacking energy: -377.487 Base-Backbone interact. energy: 0.516 local terms energy: -366.441464 where: bonds (distance) C4'-P energy: -71.278 bonds (distance) P-C4' energy: -61.487 flat angles C4'-P-C4' energy: -75.804 flat angles P-C4'-P energy: -50.512 tors. eta vs tors. theta energy: -107.360 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. 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: -1253.298324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.298324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.010149 (E_RNA) where: Base-Base interactions energy: -874.025 where: short stacking energy: -370.644 Base-Backbone interact. energy: -0.698 local terms energy: -379.286806 where: bonds (distance) C4'-P energy: -74.672 bonds (distance) P-C4' energy: -77.041 flat angles C4'-P-C4' energy: -76.598 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -108.096 Dist. restrs. and SS energy: 0.712 (S_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: 309 Temperature: 1.200000 Total energy: -1215.715962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.715962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.392199 (E_RNA) where: Base-Base interactions energy: -870.519 where: short stacking energy: -373.102 Base-Backbone interact. energy: -0.352 local terms energy: -345.521072 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -64.928 flat angles C4'-P-C4' energy: -71.352 flat angles P-C4'-P energy: -45.089 tors. eta vs tors. theta energy: -110.955 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1111.848473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.848473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.626189 (E_RNA) where: Base-Base interactions energy: -816.361 where: short stacking energy: -329.904 Base-Backbone interact. energy: -0.022 local terms energy: -301.242784 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -59.275 flat angles C4'-P-C4' energy: -76.055 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -75.898 Dist. restrs. and SS energy: 5.778 (S_DIST_RNA) chem. 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: -990.608610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.608610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.245746 (E_RNA) where: Base-Base interactions energy: -686.818 where: short stacking energy: -291.860 Base-Backbone interact. energy: -1.721 local terms energy: -306.707143 where: bonds (distance) C4'-P energy: -68.340 bonds (distance) P-C4' energy: -60.538 flat angles C4'-P-C4' energy: -75.681 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -67.173 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -884.197504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.197504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.520109 (E_RNA) where: Base-Base interactions energy: -616.323 where: short stacking energy: -260.802 Base-Backbone interact. energy: -1.094 local terms energy: -273.103257 where: bonds (distance) C4'-P energy: -68.104 bonds (distance) P-C4' energy: -58.364 flat angles C4'-P-C4' energy: -53.893 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -57.229 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1470.436744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.436744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.716586 (E_RNA) where: Base-Base interactions energy: -1007.741 where: short stacking energy: -432.235 Base-Backbone interact. energy: -1.114 local terms energy: -461.861390 where: bonds (distance) C4'-P energy: -82.544 bonds (distance) P-C4' energy: -86.615 flat angles C4'-P-C4' energy: -87.728 flat angles P-C4'-P energy: -71.949 tors. eta vs tors. theta energy: -133.025 Dist. restrs. and SS energy: 0.280 (S_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: 310 Temperature: 0.950000 Total energy: -1419.006326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.006326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.767145 (E_RNA) where: Base-Base interactions energy: -999.380 where: short stacking energy: -401.700 Base-Backbone interact. energy: -0.983 local terms energy: -419.405066 where: bonds (distance) C4'-P energy: -69.529 bonds (distance) P-C4' energy: -81.239 flat angles C4'-P-C4' energy: -86.192 flat angles P-C4'-P energy: -61.098 tors. eta vs tors. theta energy: -121.346 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1378.571287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.571287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.022733 (E_RNA) where: Base-Base interactions energy: -968.783 where: short stacking energy: -427.866 Base-Backbone interact. energy: -1.126 local terms energy: -409.113461 where: bonds (distance) C4'-P energy: -57.955 bonds (distance) P-C4' energy: -71.186 flat angles C4'-P-C4' energy: -85.436 flat angles P-C4'-P energy: -63.230 tors. eta vs tors. theta energy: -131.307 Dist. restrs. and SS energy: 0.451 (S_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: 310 Temperature: 1.050000 Total energy: -1372.020521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.020521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.474527 (E_RNA) where: Base-Base interactions energy: -973.624 where: short stacking energy: -429.538 Base-Backbone interact. energy: -1.584 local terms energy: -400.267184 where: bonds (distance) C4'-P energy: -67.028 bonds (distance) P-C4' energy: -67.763 flat angles C4'-P-C4' energy: -86.804 flat angles P-C4'-P energy: -48.968 tors. eta vs tors. theta energy: -129.705 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1287.994929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.994929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.684067 (E_RNA) where: Base-Base interactions energy: -913.591 where: short stacking energy: -367.035 Base-Backbone interact. energy: -2.769 local terms energy: -372.324855 where: bonds (distance) C4'-P energy: -60.583 bonds (distance) P-C4' energy: -72.734 flat angles C4'-P-C4' energy: -84.728 flat angles P-C4'-P energy: -49.536 tors. eta vs tors. theta energy: -104.745 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. 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: -1235.996072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.996072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.273496 (E_RNA) where: Base-Base interactions energy: -868.109 where: short stacking energy: -362.210 Base-Backbone interact. energy: -1.867 local terms energy: -366.297198 where: bonds (distance) C4'-P energy: -72.520 bonds (distance) P-C4' energy: -68.360 flat angles C4'-P-C4' energy: -83.821 flat angles P-C4'-P energy: -45.290 tors. eta vs tors. theta energy: -96.306 Dist. restrs. and SS energy: 0.277 (S_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: 310 Temperature: 1.200000 Total energy: -1226.624217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.624217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.332651 (E_RNA) where: Base-Base interactions energy: -870.656 where: short stacking energy: -359.248 Base-Backbone interact. energy: -0.646 local terms energy: -356.031315 where: bonds (distance) C4'-P energy: -56.788 bonds (distance) P-C4' energy: -63.721 flat angles C4'-P-C4' energy: -77.963 flat angles P-C4'-P energy: -48.238 tors. eta vs tors. theta energy: -109.321 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1129.543400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.543400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.028670 (E_RNA) where: Base-Base interactions energy: -807.238 where: short stacking energy: -330.717 Base-Backbone interact. energy: -1.712 local terms energy: -322.077844 where: bonds (distance) C4'-P energy: -63.873 bonds (distance) P-C4' energy: -65.478 flat angles C4'-P-C4' energy: -71.135 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -85.137 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1009.609578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.609578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.087469 (E_RNA) where: Base-Base interactions energy: -701.948 where: short stacking energy: -306.760 Base-Backbone interact. energy: -0.775 local terms energy: -308.364539 where: bonds (distance) C4'-P energy: -54.224 bonds (distance) P-C4' energy: -62.818 flat angles C4'-P-C4' energy: -67.843 flat angles P-C4'-P energy: -46.283 tors. eta vs tors. theta energy: -77.197 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -914.440905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.440905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.456459 (E_RNA) where: Base-Base interactions energy: -639.875 where: short stacking energy: -281.986 Base-Backbone interact. energy: -2.271 local terms energy: -282.309783 where: bonds (distance) C4'-P energy: -57.816 bonds (distance) P-C4' energy: -65.179 flat angles C4'-P-C4' energy: -60.781 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -62.705 Dist. restrs. and SS energy: 10.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1449.201298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.201298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.866898 (E_RNA) where: Base-Base interactions energy: -1019.474 where: short stacking energy: -439.054 Base-Backbone interact. energy: -0.744 local terms energy: -429.648857 where: bonds (distance) C4'-P energy: -79.847 bonds (distance) P-C4' energy: -71.043 flat angles C4'-P-C4' energy: -93.104 flat angles P-C4'-P energy: -56.667 tors. eta vs tors. theta energy: -128.988 Dist. restrs. and SS energy: 0.666 (S_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: 311 Temperature: 0.950000 Total energy: -1410.466661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.466661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.719193 (E_RNA) where: Base-Base interactions energy: -995.912 where: short stacking energy: -402.961 Base-Backbone interact. energy: -1.764 local terms energy: -413.042765 where: bonds (distance) C4'-P energy: -71.815 bonds (distance) P-C4' energy: -72.977 flat angles C4'-P-C4' energy: -87.246 flat angles P-C4'-P energy: -62.735 tors. eta vs tors. theta energy: -118.269 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1381.734008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.734008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.118351 (E_RNA) where: Base-Base interactions energy: -972.924 where: short stacking energy: -436.150 Base-Backbone interact. energy: -0.912 local terms energy: -408.282131 where: bonds (distance) C4'-P energy: -65.487 bonds (distance) P-C4' energy: -74.797 flat angles C4'-P-C4' energy: -81.677 flat angles P-C4'-P energy: -57.755 tors. eta vs tors. theta energy: -128.567 Dist. restrs. and SS energy: 0.384 (S_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: 311 Temperature: 1.050000 Total energy: -1373.646587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.646587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.941954 (E_RNA) where: Base-Base interactions energy: -969.398 where: short stacking energy: -418.970 Base-Backbone interact. energy: -1.242 local terms energy: -406.302783 where: bonds (distance) C4'-P energy: -80.492 bonds (distance) P-C4' energy: -60.262 flat angles C4'-P-C4' energy: -88.953 flat angles P-C4'-P energy: -50.603 tors. eta vs tors. theta energy: -125.992 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1288.818736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.818736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.666126 (E_RNA) where: Base-Base interactions energy: -917.341 where: short stacking energy: -371.983 Base-Backbone interact. energy: 1.135 local terms energy: -373.460332 where: bonds (distance) C4'-P energy: -62.827 bonds (distance) P-C4' energy: -59.761 flat angles C4'-P-C4' energy: -84.960 flat angles P-C4'-P energy: -59.934 tors. eta vs tors. theta energy: -105.977 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. 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: -1279.925344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.925344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.631979 (E_RNA) where: Base-Base interactions energy: -912.965 where: short stacking energy: -373.931 Base-Backbone interact. energy: -1.526 local terms energy: -366.141200 where: bonds (distance) C4'-P energy: -58.389 bonds (distance) P-C4' energy: -63.908 flat angles C4'-P-C4' energy: -84.323 flat angles P-C4'-P energy: -55.347 tors. eta vs tors. theta energy: -104.175 Dist. restrs. and SS energy: 0.707 (S_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: 311 Temperature: 1.200000 Total energy: -1228.605773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.605773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.091999 (E_RNA) where: Base-Base interactions energy: -859.388 where: short stacking energy: -352.818 Base-Backbone interact. energy: -1.443 local terms energy: -371.261093 where: bonds (distance) C4'-P energy: -59.703 bonds (distance) P-C4' energy: -67.381 flat angles C4'-P-C4' energy: -81.190 flat angles P-C4'-P energy: -51.473 tors. eta vs tors. theta energy: -111.515 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1087.224230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.224230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.334658 (E_RNA) where: Base-Base interactions energy: -784.530 where: short stacking energy: -324.592 Base-Backbone interact. energy: -0.495 local terms energy: -304.309175 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -69.123 flat angles P-C4'-P energy: -50.964 tors. eta vs tors. theta energy: -81.799 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -975.896180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.896180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.701191 (E_RNA) where: Base-Base interactions energy: -710.480 where: short stacking energy: -281.293 Base-Backbone interact. energy: -0.792 local terms energy: -265.428947 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -64.607 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -75.605 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -876.043966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.043966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.904950 (E_RNA) where: Base-Base interactions energy: -616.066 where: short stacking energy: -249.363 Base-Backbone interact. energy: -2.902 local terms energy: -268.937263 where: bonds (distance) C4'-P energy: -56.454 bonds (distance) P-C4' energy: -70.715 flat angles C4'-P-C4' energy: -63.528 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -54.745 Dist. restrs. and SS energy: 11.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1455.793496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.793496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.356575 (E_RNA) where: Base-Base interactions energy: -1013.973 where: short stacking energy: -450.981 Base-Backbone interact. energy: -1.797 local terms energy: -440.586776 where: bonds (distance) C4'-P energy: -72.946 bonds (distance) P-C4' energy: -81.096 flat angles C4'-P-C4' energy: -96.910 flat angles P-C4'-P energy: -57.169 tors. eta vs tors. theta energy: -132.466 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1416.767146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.767146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.975146 (E_RNA) where: Base-Base interactions energy: -1007.404 where: short stacking energy: -411.076 Base-Backbone interact. energy: -1.952 local terms energy: -407.619889 where: bonds (distance) C4'-P energy: -80.438 bonds (distance) P-C4' energy: -77.514 flat angles C4'-P-C4' energy: -76.190 flat angles P-C4'-P energy: -58.584 tors. eta vs tors. theta energy: -114.893 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1363.508165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.508165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.875353 (E_RNA) where: Base-Base interactions energy: -970.122 where: short stacking energy: -410.330 Base-Backbone interact. energy: -0.604 local terms energy: -393.150113 where: bonds (distance) C4'-P energy: -68.286 bonds (distance) P-C4' energy: -68.203 flat angles C4'-P-C4' energy: -85.266 flat angles P-C4'-P energy: -59.409 tors. eta vs tors. theta energy: -111.987 Dist. restrs. and SS energy: 0.367 (S_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: 312 Temperature: 1.050000 Total energy: -1351.550191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.550191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.905323 (E_RNA) where: Base-Base interactions energy: -950.634 where: short stacking energy: -421.544 Base-Backbone interact. energy: 0.115 local terms energy: -405.387189 where: bonds (distance) C4'-P energy: -72.900 bonds (distance) P-C4' energy: -72.729 flat angles C4'-P-C4' energy: -84.819 flat angles P-C4'-P energy: -46.440 tors. eta vs tors. theta energy: -128.498 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1288.495327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.495327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.318616 (E_RNA) where: Base-Base interactions energy: -930.431 where: short stacking energy: -396.355 Base-Backbone interact. energy: 0.616 local terms energy: -359.503895 where: bonds (distance) C4'-P energy: -57.109 bonds (distance) P-C4' energy: -61.379 flat angles C4'-P-C4' energy: -82.923 flat angles P-C4'-P energy: -53.365 tors. eta vs tors. theta energy: -104.726 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. 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: -1232.204977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.204977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.557449 (E_RNA) where: Base-Base interactions energy: -867.896 where: short stacking energy: -377.994 Base-Backbone interact. energy: -1.283 local terms energy: -363.378409 where: bonds (distance) C4'-P energy: -74.248 bonds (distance) P-C4' energy: -64.333 flat angles C4'-P-C4' energy: -79.625 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -112.530 Dist. restrs. and SS energy: 0.352 (S_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: 312 Temperature: 1.200000 Total energy: -1220.441340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.441340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.578628 (E_RNA) where: Base-Base interactions energy: -879.167 where: short stacking energy: -373.669 Base-Backbone interact. energy: -0.732 local terms energy: -341.680032 where: bonds (distance) C4'-P energy: -56.563 bonds (distance) P-C4' energy: -56.471 flat angles C4'-P-C4' energy: -73.435 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -115.729 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1133.928457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.928457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.694044 (E_RNA) where: Base-Base interactions energy: -796.077 where: short stacking energy: -334.699 Base-Backbone interact. energy: -1.765 local terms energy: -340.851942 where: bonds (distance) C4'-P energy: -69.029 bonds (distance) P-C4' energy: -56.042 flat angles C4'-P-C4' energy: -75.135 flat angles P-C4'-P energy: -46.002 tors. eta vs tors. theta energy: -94.643 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. 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: -978.362614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.362614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.150685 (E_RNA) where: Base-Base interactions energy: -696.833 where: short stacking energy: -289.301 Base-Backbone interact. energy: -1.931 local terms energy: -281.386383 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -59.935 flat angles C4'-P-C4' energy: -68.388 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -74.499 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -862.830400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.830400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.862136 (E_RNA) where: Base-Base interactions energy: -620.249 where: short stacking energy: -231.308 Base-Backbone interact. energy: -1.963 local terms energy: -247.650487 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -56.399 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -47.155 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1442.214680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.214680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.537455 (E_RNA) where: Base-Base interactions energy: -1011.887 where: short stacking energy: -447.551 Base-Backbone interact. energy: -0.781 local terms energy: -429.869026 where: bonds (distance) C4'-P energy: -72.459 bonds (distance) P-C4' energy: -79.201 flat angles C4'-P-C4' energy: -87.796 flat angles P-C4'-P energy: -64.514 tors. eta vs tors. theta energy: -125.900 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1419.233491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.233491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.654379 (E_RNA) where: Base-Base interactions energy: -1009.239 where: short stacking energy: -406.355 Base-Backbone interact. energy: -2.437 local terms energy: -407.979118 where: bonds (distance) C4'-P energy: -70.310 bonds (distance) P-C4' energy: -73.298 flat angles C4'-P-C4' energy: -84.848 flat angles P-C4'-P energy: -61.182 tors. eta vs tors. theta energy: -118.342 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1372.870712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.870712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.390261 (E_RNA) where: Base-Base interactions energy: -964.662 where: short stacking energy: -439.165 Base-Backbone interact. energy: -1.537 local terms energy: -407.191287 where: bonds (distance) C4'-P energy: -60.342 bonds (distance) P-C4' energy: -74.631 flat angles C4'-P-C4' energy: -91.925 flat angles P-C4'-P energy: -56.961 tors. eta vs tors. theta energy: -123.332 Dist. restrs. and SS energy: 0.520 (S_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: 313 Temperature: 1.050000 Total energy: -1359.243001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.243001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.042031 (E_RNA) where: Base-Base interactions energy: -956.875 where: short stacking energy: -413.112 Base-Backbone interact. energy: -0.558 local terms energy: -405.608422 where: bonds (distance) C4'-P energy: -73.697 bonds (distance) P-C4' energy: -69.922 flat angles C4'-P-C4' energy: -87.069 flat angles P-C4'-P energy: -53.610 tors. eta vs tors. theta energy: -121.310 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1275.670105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.670105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.354900 (E_RNA) where: Base-Base interactions energy: -904.429 where: short stacking energy: -361.731 Base-Backbone interact. energy: -0.112 local terms energy: -371.814142 where: bonds (distance) C4'-P energy: -60.351 bonds (distance) P-C4' energy: -70.537 flat angles C4'-P-C4' energy: -82.380 flat angles P-C4'-P energy: -59.533 tors. eta vs tors. theta energy: -99.012 Dist. restrs. and SS energy: 0.685 (S_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: 313 Temperature: 1.150000 Total energy: -1262.101375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.101375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.681864 (E_RNA) where: Base-Base interactions energy: -890.844 where: short stacking energy: -367.244 Base-Backbone interact. energy: -0.223 local terms energy: -371.614767 where: bonds (distance) C4'-P energy: -77.487 bonds (distance) P-C4' energy: -65.093 flat angles C4'-P-C4' energy: -75.019 flat angles P-C4'-P energy: -47.523 tors. eta vs tors. theta energy: -106.493 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1226.035362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.035362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.118767 (E_RNA) where: Base-Base interactions energy: -865.407 where: short stacking energy: -359.757 Base-Backbone interact. energy: -1.928 local terms energy: -359.783929 where: bonds (distance) C4'-P energy: -67.441 bonds (distance) P-C4' energy: -61.843 flat angles C4'-P-C4' energy: -77.982 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -106.615 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1105.027116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.027116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.618226 (E_RNA) where: Base-Base interactions energy: -776.039 where: short stacking energy: -324.905 Base-Backbone interact. energy: -2.424 local terms energy: -334.154897 where: bonds (distance) C4'-P energy: -64.966 bonds (distance) P-C4' energy: -65.090 flat angles C4'-P-C4' energy: -76.564 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -87.313 Dist. restrs. and SS energy: 7.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -998.214523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.214523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.180328 (E_RNA) where: Base-Base interactions energy: -699.589 where: short stacking energy: -291.573 Base-Backbone interact. energy: -0.518 local terms energy: -303.072919 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -61.837 flat angles C4'-P-C4' energy: -79.284 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -72.672 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -854.376090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.376090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.474356 (E_RNA) where: Base-Base interactions energy: -607.871 where: short stacking energy: -262.233 Base-Backbone interact. energy: 0.478 local terms energy: -262.081240 where: bonds (distance) C4'-P energy: -62.613 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -64.009 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 15.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1441.932348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.932348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.189606 (E_RNA) where: Base-Base interactions energy: -998.061 where: short stacking energy: -438.306 Base-Backbone interact. energy: -3.350 local terms energy: -440.778493 where: bonds (distance) C4'-P energy: -73.262 bonds (distance) P-C4' energy: -82.854 flat angles C4'-P-C4' energy: -93.847 flat angles P-C4'-P energy: -66.623 tors. eta vs tors. theta energy: -124.192 Dist. restrs. and SS energy: 0.257 (S_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: 314 Temperature: 0.950000 Total energy: -1426.535080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.535080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.960443 (E_RNA) where: Base-Base interactions energy: -1022.944 where: short stacking energy: -425.774 Base-Backbone interact. energy: -1.273 local terms energy: -402.742771 where: bonds (distance) C4'-P energy: -71.119 bonds (distance) P-C4' energy: -76.954 flat angles C4'-P-C4' energy: -78.606 flat angles P-C4'-P energy: -58.563 tors. eta vs tors. theta energy: -117.501 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1375.302795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.302795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.131832 (E_RNA) where: Base-Base interactions energy: -973.559 where: short stacking energy: -423.370 Base-Backbone interact. energy: -0.358 local terms energy: -402.214403 where: bonds (distance) C4'-P energy: -66.940 bonds (distance) P-C4' energy: -70.610 flat angles C4'-P-C4' energy: -84.501 flat angles P-C4'-P energy: -57.682 tors. eta vs tors. theta energy: -122.482 Dist. restrs. and SS energy: 0.829 (S_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: 314 Temperature: 1.050000 Total energy: -1339.045933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.045933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.538164 (E_RNA) where: Base-Base interactions energy: -925.201 where: short stacking energy: -409.586 Base-Backbone interact. energy: -1.712 local terms energy: -415.625169 where: bonds (distance) C4'-P energy: -75.756 bonds (distance) P-C4' energy: -82.164 flat angles C4'-P-C4' energy: -83.384 flat angles P-C4'-P energy: -51.259 tors. eta vs tors. theta energy: -123.062 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1292.679613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.679613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.437013 (E_RNA) where: Base-Base interactions energy: -915.571 where: short stacking energy: -384.731 Base-Backbone interact. energy: -1.008 local terms energy: -376.858832 where: bonds (distance) C4'-P energy: -60.481 bonds (distance) P-C4' energy: -67.363 flat angles C4'-P-C4' energy: -87.147 flat angles P-C4'-P energy: -51.394 tors. eta vs tors. theta energy: -110.474 Dist. restrs. and SS energy: 0.757 (S_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: 314 Temperature: 1.150000 Total energy: -1283.766010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.766010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.478964 (E_RNA) where: Base-Base interactions energy: -882.656 where: short stacking energy: -371.893 Base-Backbone interact. energy: -1.630 local terms energy: -400.193188 where: bonds (distance) C4'-P energy: -74.702 bonds (distance) P-C4' energy: -78.852 flat angles C4'-P-C4' energy: -85.075 flat angles P-C4'-P energy: -54.800 tors. eta vs tors. theta energy: -106.764 Dist. restrs. and SS energy: 0.713 (S_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: 314 Temperature: 1.200000 Total energy: -1221.010364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.010364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.310251 (E_RNA) where: Base-Base interactions energy: -861.152 where: short stacking energy: -374.706 Base-Backbone interact. energy: -0.541 local terms energy: -360.616938 where: bonds (distance) C4'-P energy: -60.315 bonds (distance) P-C4' energy: -77.568 flat angles C4'-P-C4' energy: -66.411 flat angles P-C4'-P energy: -45.022 tors. eta vs tors. theta energy: -111.300 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1118.452314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.452314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.279403 (E_RNA) where: Base-Base interactions energy: -792.887 where: short stacking energy: -322.074 Base-Backbone interact. energy: -0.204 local terms energy: -326.188351 where: bonds (distance) C4'-P energy: -63.292 bonds (distance) P-C4' energy: -63.868 flat angles C4'-P-C4' energy: -72.339 flat angles P-C4'-P energy: -40.967 tors. eta vs tors. theta energy: -85.722 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -952.055665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.055665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.150418 (E_RNA) where: Base-Base interactions energy: -646.121 where: short stacking energy: -272.834 Base-Backbone interact. energy: -1.598 local terms energy: -306.431850 where: bonds (distance) C4'-P energy: -59.877 bonds (distance) P-C4' energy: -69.485 flat angles C4'-P-C4' energy: -63.581 flat angles P-C4'-P energy: -47.709 tors. eta vs tors. theta energy: -65.781 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -850.100117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.100117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.448669 (E_RNA) where: Base-Base interactions energy: -616.541 where: short stacking energy: -251.207 Base-Backbone interact. energy: -0.348 local terms energy: -239.560286 where: bonds (distance) C4'-P energy: -56.772 bonds (distance) P-C4' energy: -54.185 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 6.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1437.314020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.314020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.546742 (E_RNA) where: Base-Base interactions energy: -998.371 where: short stacking energy: -426.928 Base-Backbone interact. energy: -1.080 local terms energy: -438.096450 where: bonds (distance) C4'-P energy: -79.514 bonds (distance) P-C4' energy: -74.160 flat angles C4'-P-C4' energy: -87.613 flat angles P-C4'-P energy: -70.082 tors. eta vs tors. theta energy: -126.728 Dist. restrs. and SS energy: 0.233 (S_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: 315 Temperature: 0.950000 Total energy: -1405.065614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.065614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.686207 (E_RNA) where: Base-Base interactions energy: -988.048 where: short stacking energy: -418.082 Base-Backbone interact. energy: -2.109 local terms energy: -415.529854 where: bonds (distance) C4'-P energy: -75.191 bonds (distance) P-C4' energy: -82.680 flat angles C4'-P-C4' energy: -85.027 flat angles P-C4'-P energy: -47.805 tors. eta vs tors. theta energy: -124.826 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1382.117398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.117398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.627210 (E_RNA) where: Base-Base interactions energy: -964.049 where: short stacking energy: -424.389 Base-Backbone interact. energy: -1.124 local terms energy: -417.454424 where: bonds (distance) C4'-P energy: -69.278 bonds (distance) P-C4' energy: -73.531 flat angles C4'-P-C4' energy: -91.877 flat angles P-C4'-P energy: -53.820 tors. eta vs tors. theta energy: -128.949 Dist. restrs. and SS energy: 0.510 (S_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: 315 Temperature: 1.050000 Total energy: -1362.500684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.500684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.102766 (E_RNA) where: Base-Base interactions energy: -961.372 where: short stacking energy: -410.139 Base-Backbone interact. energy: 0.324 local terms energy: -405.054503 where: bonds (distance) C4'-P energy: -69.334 bonds (distance) P-C4' energy: -72.724 flat angles C4'-P-C4' energy: -84.537 flat angles P-C4'-P energy: -58.597 tors. eta vs tors. theta energy: -119.863 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1273.813807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.813807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.155902 (E_RNA) where: Base-Base interactions energy: -906.893 where: short stacking energy: -374.632 Base-Backbone interact. energy: 1.598 local terms energy: -368.861374 where: bonds (distance) C4'-P energy: -64.411 bonds (distance) P-C4' energy: -72.034 flat angles C4'-P-C4' energy: -81.147 flat angles P-C4'-P energy: -55.479 tors. eta vs tors. theta energy: -95.790 Dist. restrs. and SS energy: 0.342 (S_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: 315 Temperature: 1.150000 Total energy: -1251.310122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.310122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.934825 (E_RNA) where: Base-Base interactions energy: -875.519 where: short stacking energy: -367.588 Base-Backbone interact. energy: -0.570 local terms energy: -375.846351 where: bonds (distance) C4'-P energy: -71.553 bonds (distance) P-C4' energy: -65.575 flat angles C4'-P-C4' energy: -80.032 flat angles P-C4'-P energy: -55.668 tors. eta vs tors. theta energy: -103.019 Dist. restrs. and SS energy: 0.625 (S_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: 315 Temperature: 1.200000 Total energy: -1207.151882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.151882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.074281 (E_RNA) where: Base-Base interactions energy: -864.146 where: short stacking energy: -369.869 Base-Backbone interact. energy: 1.183 local terms energy: -345.111058 where: bonds (distance) C4'-P energy: -59.579 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -72.615 flat angles P-C4'-P energy: -53.358 tors. eta vs tors. theta energy: -102.484 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1085.113787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.113787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.497871 (E_RNA) where: Base-Base interactions energy: -774.482 where: short stacking energy: -332.979 Base-Backbone interact. energy: 2.501 local terms energy: -315.517091 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -63.235 flat angles C4'-P-C4' energy: -68.297 flat angles P-C4'-P energy: -45.889 tors. eta vs tors. theta energy: -88.889 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. 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: -965.574718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.574718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.795010 (E_RNA) where: Base-Base interactions energy: -665.785 where: short stacking energy: -278.524 Base-Backbone interact. energy: 1.337 local terms energy: -304.346980 where: bonds (distance) C4'-P energy: -59.914 bonds (distance) P-C4' energy: -61.641 flat angles C4'-P-C4' energy: -72.356 flat angles P-C4'-P energy: -45.208 tors. eta vs tors. theta energy: -65.227 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -814.018954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.018954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.696344 (E_RNA) where: Base-Base interactions energy: -578.553 where: short stacking energy: -248.653 Base-Backbone interact. energy: 5.725 local terms energy: -259.867990 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -68.911 flat angles C4'-P-C4' energy: -59.978 flat angles P-C4'-P energy: -42.611 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 18.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1438.159005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.159005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.041057 (E_RNA) where: Base-Base interactions energy: -1006.020 where: short stacking energy: -431.973 Base-Backbone interact. energy: -0.344 local terms energy: -432.677114 where: bonds (distance) C4'-P energy: -87.973 bonds (distance) P-C4' energy: -80.465 flat angles C4'-P-C4' energy: -85.309 flat angles P-C4'-P energy: -53.690 tors. eta vs tors. theta energy: -125.239 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1415.784486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.784486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.212950 (E_RNA) where: Base-Base interactions energy: -998.779 where: short stacking energy: -427.891 Base-Backbone interact. energy: -2.157 local terms energy: -415.276138 where: bonds (distance) C4'-P energy: -70.482 bonds (distance) P-C4' energy: -75.124 flat angles C4'-P-C4' energy: -87.750 flat angles P-C4'-P energy: -59.332 tors. eta vs tors. theta energy: -122.589 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1379.584010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.584010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.838303 (E_RNA) where: Base-Base interactions energy: -967.957 where: short stacking energy: -428.220 Base-Backbone interact. energy: -1.583 local terms energy: -410.298646 where: bonds (distance) C4'-P energy: -73.426 bonds (distance) P-C4' energy: -71.360 flat angles C4'-P-C4' energy: -87.666 flat angles P-C4'-P energy: -54.005 tors. eta vs tors. theta energy: -123.842 Dist. restrs. and SS energy: 0.254 (S_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: 316 Temperature: 1.050000 Total energy: -1377.013469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.013469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.959773 (E_RNA) where: Base-Base interactions energy: -979.499 where: short stacking energy: -429.366 Base-Backbone interact. energy: -1.409 local terms energy: -399.052005 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -77.086 flat angles C4'-P-C4' energy: -86.907 flat angles P-C4'-P energy: -59.089 tors. eta vs tors. theta energy: -122.012 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1288.707906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.707906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.291652 (E_RNA) where: Base-Base interactions energy: -903.703 where: short stacking energy: -382.471 Base-Backbone interact. energy: -2.144 local terms energy: -383.445152 where: bonds (distance) C4'-P energy: -69.222 bonds (distance) P-C4' energy: -78.120 flat angles C4'-P-C4' energy: -77.176 flat angles P-C4'-P energy: -54.085 tors. eta vs tors. theta energy: -104.842 Dist. restrs. and SS energy: 0.584 (S_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: 316 Temperature: 1.150000 Total energy: -1238.472976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.472976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.243820 (E_RNA) where: Base-Base interactions energy: -874.182 where: short stacking energy: -371.966 Base-Backbone interact. energy: -0.926 local terms energy: -364.135489 where: bonds (distance) C4'-P energy: -61.318 bonds (distance) P-C4' energy: -61.313 flat angles C4'-P-C4' energy: -79.921 flat angles P-C4'-P energy: -56.090 tors. eta vs tors. theta energy: -105.493 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1116.059243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.059243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.064776 (E_RNA) where: Base-Base interactions energy: -798.964 where: short stacking energy: -333.371 Base-Backbone interact. energy: 1.162 local terms energy: -322.263015 where: bonds (distance) C4'-P energy: -53.974 bonds (distance) P-C4' energy: -66.393 flat angles C4'-P-C4' energy: -78.837 flat angles P-C4'-P energy: -39.070 tors. eta vs tors. theta energy: -83.989 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1237.415060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.415060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.169039 (E_RNA) where: Base-Base interactions energy: -890.125 where: short stacking energy: -389.418 Base-Backbone interact. energy: 0.855 local terms energy: -348.898565 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -59.419 flat angles C4'-P-C4' energy: -86.706 flat angles P-C4'-P energy: -50.674 tors. eta vs tors. theta energy: -115.399 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -972.105381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.105381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.246456 (E_RNA) where: Base-Base interactions energy: -689.065 where: short stacking energy: -310.143 Base-Backbone interact. energy: 0.467 local terms energy: -284.647938 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -66.423 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -74.948 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -847.200109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.200109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.501912 (E_RNA) where: Base-Base interactions energy: -573.554 where: short stacking energy: -235.666 Base-Backbone interact. energy: 0.421 local terms energy: -281.369265 where: bonds (distance) C4'-P energy: -62.199 bonds (distance) P-C4' energy: -56.968 flat angles C4'-P-C4' energy: -81.412 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 7.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1436.309049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.309049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.434555 (E_RNA) where: Base-Base interactions energy: -1001.792 where: short stacking energy: -438.538 Base-Backbone interact. energy: -1.272 local terms energy: -434.370260 where: bonds (distance) C4'-P energy: -79.861 bonds (distance) P-C4' energy: -82.702 flat angles C4'-P-C4' energy: -92.798 flat angles P-C4'-P energy: -50.126 tors. eta vs tors. theta energy: -128.883 Dist. restrs. and SS energy: 1.126 (S_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: 317 Temperature: 0.950000 Total energy: -1408.307991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.307991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.602893 (E_RNA) where: Base-Base interactions energy: -999.034 where: short stacking energy: -429.750 Base-Backbone interact. energy: -1.963 local terms energy: -407.605739 where: bonds (distance) C4'-P energy: -67.982 bonds (distance) P-C4' energy: -77.998 flat angles C4'-P-C4' energy: -85.509 flat angles P-C4'-P energy: -56.080 tors. eta vs tors. theta energy: -120.037 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1387.855087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.855087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.164920 (E_RNA) where: Base-Base interactions energy: -962.251 where: short stacking energy: -437.154 Base-Backbone interact. energy: 1.163 local terms energy: -427.076898 where: bonds (distance) C4'-P energy: -63.403 bonds (distance) P-C4' energy: -81.947 flat angles C4'-P-C4' energy: -91.914 flat angles P-C4'-P energy: -63.127 tors. eta vs tors. theta energy: -126.686 Dist. restrs. and SS energy: 0.310 (S_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: 317 Temperature: 1.050000 Total energy: -1366.739473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.739473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.335941 (E_RNA) where: Base-Base interactions energy: -971.201 where: short stacking energy: -413.005 Base-Backbone interact. energy: -0.453 local terms energy: -396.681472 where: bonds (distance) C4'-P energy: -73.692 bonds (distance) P-C4' energy: -62.756 flat angles C4'-P-C4' energy: -77.942 flat angles P-C4'-P energy: -55.690 tors. eta vs tors. theta energy: -126.601 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1278.529357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.529357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.706580 (E_RNA) where: Base-Base interactions energy: -921.234 where: short stacking energy: -388.028 Base-Backbone interact. energy: 0.902 local terms energy: -359.373955 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -62.802 flat angles C4'-P-C4' energy: -77.079 flat angles P-C4'-P energy: -53.901 tors. eta vs tors. theta energy: -116.624 Dist. restrs. and SS energy: 1.177 (S_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: 317 Temperature: 1.150000 Total energy: -1227.865844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.865844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.948297 (E_RNA) where: Base-Base interactions energy: -842.275 where: short stacking energy: -367.566 Base-Backbone interact. energy: 0.280 local terms energy: -386.952660 where: bonds (distance) C4'-P energy: -63.452 bonds (distance) P-C4' energy: -73.763 flat angles C4'-P-C4' energy: -79.205 flat angles P-C4'-P energy: -60.338 tors. eta vs tors. theta energy: -110.194 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1111.185721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.185721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.401026 (E_RNA) where: Base-Base interactions energy: -778.044 where: short stacking energy: -316.292 Base-Backbone interact. energy: 7.573 local terms energy: -343.930116 where: bonds (distance) C4'-P energy: -55.686 bonds (distance) P-C4' energy: -84.564 flat angles C4'-P-C4' energy: -77.564 flat angles P-C4'-P energy: -44.355 tors. eta vs tors. theta energy: -81.760 Dist. restrs. and SS energy: 3.215 (S_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: 317 Temperature: 1.250000 Total energy: -1178.989729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.989729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.373144 (E_RNA) where: Base-Base interactions energy: -838.357 where: short stacking energy: -356.547 Base-Backbone interact. energy: -0.841 local terms energy: -340.174939 where: bonds (distance) C4'-P energy: -57.204 bonds (distance) P-C4' energy: -61.116 flat angles C4'-P-C4' energy: -82.790 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -96.894 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -945.161570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.161570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.970533 (E_RNA) where: Base-Base interactions energy: -673.568 where: short stacking energy: -275.846 Base-Backbone interact. energy: -1.443 local terms energy: -274.959223 where: bonds (distance) C4'-P energy: -64.223 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -69.117 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -58.435 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -894.377702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.377702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.548172 (E_RNA) where: Base-Base interactions energy: -600.997 where: short stacking energy: -240.178 Base-Backbone interact. energy: -0.520 local terms energy: -298.030583 where: bonds (distance) C4'-P energy: -64.693 bonds (distance) P-C4' energy: -71.216 flat angles C4'-P-C4' energy: -65.282 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -61.832 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1469.914306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.914306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.541810 (E_RNA) where: Base-Base interactions energy: -1034.589 where: short stacking energy: -468.449 Base-Backbone interact. energy: -0.034 local terms energy: -435.918410 where: bonds (distance) C4'-P energy: -76.445 bonds (distance) P-C4' energy: -74.823 flat angles C4'-P-C4' energy: -92.496 flat angles P-C4'-P energy: -59.391 tors. eta vs tors. theta energy: -132.764 Dist. restrs. and SS energy: 0.628 (S_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: 318 Temperature: 0.950000 Total energy: -1410.685402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.685402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.106007 (E_RNA) where: Base-Base interactions energy: -985.058 where: short stacking energy: -417.148 Base-Backbone interact. energy: -1.110 local terms energy: -424.937384 where: bonds (distance) C4'-P energy: -74.025 bonds (distance) P-C4' energy: -74.229 flat angles C4'-P-C4' energy: -90.275 flat angles P-C4'-P energy: -61.802 tors. eta vs tors. theta energy: -124.607 Dist. restrs. and SS energy: 0.421 (S_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: 318 Temperature: 1.000000 Total energy: -1388.011600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.011600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.069499 (E_RNA) where: Base-Base interactions energy: -964.081 where: short stacking energy: -432.599 Base-Backbone interact. energy: -0.853 local terms energy: -426.136196 where: bonds (distance) C4'-P energy: -72.362 bonds (distance) P-C4' energy: -70.944 flat angles C4'-P-C4' energy: -85.882 flat angles P-C4'-P energy: -65.046 tors. eta vs tors. theta energy: -131.902 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1320.016167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.016167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.498076 (E_RNA) where: Base-Base interactions energy: -941.485 where: short stacking energy: -406.020 Base-Backbone interact. energy: -2.170 local terms energy: -376.843736 where: bonds (distance) C4'-P energy: -68.022 bonds (distance) P-C4' energy: -73.109 flat angles C4'-P-C4' energy: -80.939 flat angles P-C4'-P energy: -43.163 tors. eta vs tors. theta energy: -111.611 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1312.399713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.399713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.787234 (E_RNA) where: Base-Base interactions energy: -934.351 where: short stacking energy: -408.082 Base-Backbone interact. energy: -1.579 local terms energy: -376.857704 where: bonds (distance) C4'-P energy: -64.930 bonds (distance) P-C4' energy: -76.532 flat angles C4'-P-C4' energy: -81.401 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -113.442 Dist. restrs. and SS energy: 0.388 (S_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: 318 Temperature: 1.150000 Total energy: -1257.804136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.804136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.762972 (E_RNA) where: Base-Base interactions energy: -915.442 where: short stacking energy: -376.057 Base-Backbone interact. energy: -1.267 local terms energy: -342.054596 where: bonds (distance) C4'-P energy: -62.545 bonds (distance) P-C4' energy: -66.563 flat angles C4'-P-C4' energy: -69.514 flat angles P-C4'-P energy: -40.754 tors. eta vs tors. theta energy: -102.679 Dist. restrs. and SS energy: 0.959 (S_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: 318 Temperature: 1.200000 Total energy: -1216.737782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.737782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.435735 (E_RNA) where: Base-Base interactions energy: -858.226 where: short stacking energy: -379.800 Base-Backbone interact. energy: -2.715 local terms energy: -356.494397 where: bonds (distance) C4'-P energy: -55.052 bonds (distance) P-C4' energy: -66.965 flat angles C4'-P-C4' energy: -81.200 flat angles P-C4'-P energy: -47.090 tors. eta vs tors. theta energy: -106.188 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1115.311577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.311577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.383144 (E_RNA) where: Base-Base interactions energy: -775.255 where: short stacking energy: -302.806 Base-Backbone interact. energy: -0.166 local terms energy: -342.962098 where: bonds (distance) C4'-P energy: -70.884 bonds (distance) P-C4' energy: -67.253 flat angles C4'-P-C4' energy: -78.218 flat angles P-C4'-P energy: -45.118 tors. eta vs tors. theta energy: -81.489 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. 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: -974.973576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.973576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.062752 (E_RNA) where: Base-Base interactions energy: -695.318 where: short stacking energy: -274.418 Base-Backbone interact. energy: -0.454 local terms energy: -281.290690 where: bonds (distance) C4'-P energy: -62.523 bonds (distance) P-C4' energy: -66.266 flat angles C4'-P-C4' energy: -56.160 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -64.433 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -870.074934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.074934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.301573 (E_RNA) where: Base-Base interactions energy: -592.727 where: short stacking energy: -237.961 Base-Backbone interact. energy: 0.190 local terms energy: -287.764478 where: bonds (distance) C4'-P energy: -61.557 bonds (distance) P-C4' energy: -64.719 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -45.495 tors. eta vs tors. theta energy: -57.385 Dist. restrs. and SS energy: 10.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1467.809774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.809774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.015956 (E_RNA) where: Base-Base interactions energy: -1028.110 where: short stacking energy: -457.890 Base-Backbone interact. energy: -1.356 local terms energy: -438.549614 where: bonds (distance) C4'-P energy: -76.152 bonds (distance) P-C4' energy: -77.341 flat angles C4'-P-C4' energy: -92.028 flat angles P-C4'-P energy: -60.289 tors. eta vs tors. theta energy: -132.740 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1406.899131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.899131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.736706 (E_RNA) where: Base-Base interactions energy: -989.454 where: short stacking energy: -418.115 Base-Backbone interact. energy: 1.264 local terms energy: -422.546508 where: bonds (distance) C4'-P energy: -75.041 bonds (distance) P-C4' energy: -82.744 flat angles C4'-P-C4' energy: -88.794 flat angles P-C4'-P energy: -55.841 tors. eta vs tors. theta energy: -120.127 Dist. restrs. and SS energy: 3.838 (S_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: 319 Temperature: 1.000000 Total energy: -1382.805512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.805512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.833248 (E_RNA) where: Base-Base interactions energy: -982.345 where: short stacking energy: -413.205 Base-Backbone interact. energy: 3.508 local terms energy: -404.996317 where: bonds (distance) C4'-P energy: -70.775 bonds (distance) P-C4' energy: -71.115 flat angles C4'-P-C4' energy: -84.417 flat angles P-C4'-P energy: -61.142 tors. eta vs tors. theta energy: -117.547 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. 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: -1330.928050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.928050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.550751 (E_RNA) where: Base-Base interactions energy: -940.627 where: short stacking energy: -398.977 Base-Backbone interact. energy: 0.075 local terms energy: -390.999137 where: bonds (distance) C4'-P energy: -69.064 bonds (distance) P-C4' energy: -65.048 flat angles C4'-P-C4' energy: -86.593 flat angles P-C4'-P energy: -55.694 tors. eta vs tors. theta energy: -114.601 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1294.391079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.391079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.915868 (E_RNA) where: Base-Base interactions energy: -923.310 where: short stacking energy: -395.750 Base-Backbone interact. energy: -1.354 local terms energy: -370.252531 where: bonds (distance) C4'-P energy: -63.228 bonds (distance) P-C4' energy: -66.216 flat angles C4'-P-C4' energy: -78.954 flat angles P-C4'-P energy: -49.828 tors. eta vs tors. theta energy: -112.026 Dist. restrs. and SS energy: 0.525 (S_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: 319 Temperature: 1.150000 Total energy: -1259.672958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.672958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.838290 (E_RNA) where: Base-Base interactions energy: -910.604 where: short stacking energy: -356.551 Base-Backbone interact. energy: -0.862 local terms energy: -348.372391 where: bonds (distance) C4'-P energy: -54.644 bonds (distance) P-C4' energy: -64.771 flat angles C4'-P-C4' energy: -74.414 flat angles P-C4'-P energy: -51.134 tors. eta vs tors. theta energy: -103.409 Dist. restrs. and SS energy: 0.165 (S_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: 319 Temperature: 1.200000 Total energy: -1236.347632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.347632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.619751 (E_RNA) where: Base-Base interactions energy: -840.510 where: short stacking energy: -369.921 Base-Backbone interact. energy: -1.933 local terms energy: -395.176551 where: bonds (distance) C4'-P energy: -72.705 bonds (distance) P-C4' energy: -78.946 flat angles C4'-P-C4' energy: -77.972 flat angles P-C4'-P energy: -59.168 tors. eta vs tors. theta energy: -106.386 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1083.461867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.461867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.517032 (E_RNA) where: Base-Base interactions energy: -766.269 where: short stacking energy: -304.867 Base-Backbone interact. energy: 3.967 local terms energy: -324.214959 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -71.375 flat angles C4'-P-C4' energy: -73.500 flat angles P-C4'-P energy: -51.083 tors. eta vs tors. theta energy: -71.801 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. 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: -958.085197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.085197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.220107 (E_RNA) where: Base-Base interactions energy: -670.005 where: short stacking energy: -281.546 Base-Backbone interact. energy: 1.321 local terms energy: -292.536233 where: bonds (distance) C4'-P energy: -58.447 bonds (distance) P-C4' energy: -75.680 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -39.781 tors. eta vs tors. theta energy: -61.436 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -924.752266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.752266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.522536 (E_RNA) where: Base-Base interactions energy: -640.542 where: short stacking energy: -272.270 Base-Backbone interact. energy: -1.346 local terms energy: -294.634079 where: bonds (distance) C4'-P energy: -58.973 bonds (distance) P-C4' energy: -78.398 flat angles C4'-P-C4' energy: -53.639 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -63.137 Dist. restrs. and SS energy: 11.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1458.688494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.688494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.153839 (E_RNA) where: Base-Base interactions energy: -1026.459 where: short stacking energy: -456.983 Base-Backbone interact. energy: -4.079 local terms energy: -428.615548 where: bonds (distance) C4'-P energy: -78.016 bonds (distance) P-C4' energy: -66.086 flat angles C4'-P-C4' energy: -85.982 flat angles P-C4'-P energy: -63.524 tors. eta vs tors. theta energy: -135.009 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1425.482463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.482463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.675698 (E_RNA) where: Base-Base interactions energy: -989.597 where: short stacking energy: -441.721 Base-Backbone interact. energy: -3.764 local terms energy: -436.314649 where: bonds (distance) C4'-P energy: -81.627 bonds (distance) P-C4' energy: -75.763 flat angles C4'-P-C4' energy: -85.453 flat angles P-C4'-P energy: -60.289 tors. eta vs tors. theta energy: -133.183 Dist. restrs. and SS energy: 4.193 (S_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: 320 Temperature: 1.000000 Total energy: -1366.109452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.109452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.674613 (E_RNA) where: Base-Base interactions energy: -962.955 where: short stacking energy: -421.594 Base-Backbone interact. energy: 1.873 local terms energy: -405.593115 where: bonds (distance) C4'-P energy: -73.354 bonds (distance) P-C4' energy: -78.778 flat angles C4'-P-C4' energy: -81.769 flat angles P-C4'-P energy: -57.110 tors. eta vs tors. theta energy: -114.583 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. 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: -1354.512507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.512507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.215678 (E_RNA) where: Base-Base interactions energy: -978.560 where: short stacking energy: -413.910 Base-Backbone interact. energy: -1.914 local terms energy: -374.741619 where: bonds (distance) C4'-P energy: -55.709 bonds (distance) P-C4' energy: -67.174 flat angles C4'-P-C4' energy: -77.068 flat angles P-C4'-P energy: -57.455 tors. eta vs tors. theta energy: -117.335 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1323.514849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.514849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.206322 (E_RNA) where: Base-Base interactions energy: -936.587 where: short stacking energy: -400.672 Base-Backbone interact. energy: -1.186 local terms energy: -386.433236 where: bonds (distance) C4'-P energy: -58.952 bonds (distance) P-C4' energy: -72.587 flat angles C4'-P-C4' energy: -78.361 flat angles P-C4'-P energy: -54.829 tors. eta vs tors. theta energy: -121.704 Dist. restrs. and SS energy: 0.691 (S_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: 320 Temperature: 1.150000 Total energy: -1241.094804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.094804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.685112 (E_RNA) where: Base-Base interactions energy: -904.708 where: short stacking energy: -363.158 Base-Backbone interact. energy: 1.528 local terms energy: -339.505003 where: bonds (distance) C4'-P energy: -64.268 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -69.538 flat angles P-C4'-P energy: -44.374 tors. eta vs tors. theta energy: -108.625 Dist. restrs. and SS energy: 1.590 (S_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: 320 Temperature: 1.200000 Total energy: -1194.597508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.597508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.370561 (E_RNA) where: Base-Base interactions energy: -845.991 where: short stacking energy: -365.237 Base-Backbone interact. energy: -1.393 local terms energy: -347.986302 where: bonds (distance) C4'-P energy: -60.113 bonds (distance) P-C4' energy: -72.002 flat angles C4'-P-C4' energy: -75.301 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -105.794 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1162.219011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.219011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.015863 (E_RNA) where: Base-Base interactions energy: -828.001 where: short stacking energy: -328.989 Base-Backbone interact. energy: -1.380 local terms energy: -333.634743 where: bonds (distance) C4'-P energy: -63.141 bonds (distance) P-C4' energy: -64.751 flat angles C4'-P-C4' energy: -72.623 flat angles P-C4'-P energy: -49.888 tors. eta vs tors. theta energy: -83.232 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -896.707021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.707021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.184774 (E_RNA) where: Base-Base interactions energy: -619.989 where: short stacking energy: -259.168 Base-Backbone interact. energy: -0.631 local terms energy: -282.565547 where: bonds (distance) C4'-P energy: -61.912 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -73.563 flat angles P-C4'-P energy: -48.195 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -950.119191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.119191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.273525 (E_RNA) where: Base-Base interactions energy: -659.502 where: short stacking energy: -278.923 Base-Backbone interact. energy: 0.857 local terms energy: -293.629009 where: bonds (distance) C4'-P energy: -59.118 bonds (distance) P-C4' energy: -56.786 flat angles C4'-P-C4' energy: -66.384 flat angles P-C4'-P energy: -44.892 tors. eta vs tors. theta energy: -66.449 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1442.386966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.386966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.677293 (E_RNA) where: Base-Base interactions energy: -1000.499 where: short stacking energy: -438.701 Base-Backbone interact. energy: -0.784 local terms energy: -441.393426 where: bonds (distance) C4'-P energy: -80.939 bonds (distance) P-C4' energy: -80.478 flat angles C4'-P-C4' energy: -87.560 flat angles P-C4'-P energy: -66.467 tors. eta vs tors. theta energy: -125.949 Dist. restrs. and SS energy: 0.290 (S_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: 321 Temperature: 0.950000 Total energy: -1366.737703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.737703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.089410 (E_RNA) where: Base-Base interactions energy: -958.847 where: short stacking energy: -412.501 Base-Backbone interact. energy: -1.400 local terms energy: -406.842010 where: bonds (distance) C4'-P energy: -71.306 bonds (distance) P-C4' energy: -79.821 flat angles C4'-P-C4' energy: -89.043 flat angles P-C4'-P energy: -51.667 tors. eta vs tors. theta energy: -115.005 Dist. restrs. and SS energy: 0.352 (S_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: 321 Temperature: 1.000000 Total energy: -1381.426738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.426738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.077351 (E_RNA) where: Base-Base interactions energy: -975.047 where: short stacking energy: -427.387 Base-Backbone interact. energy: -0.746 local terms energy: -408.284082 where: bonds (distance) C4'-P energy: -69.231 bonds (distance) P-C4' energy: -66.696 flat angles C4'-P-C4' energy: -87.990 flat angles P-C4'-P energy: -59.928 tors. eta vs tors. theta energy: -124.440 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1350.280768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.280768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.004355 (E_RNA) where: Base-Base interactions energy: -965.469 where: short stacking energy: -411.643 Base-Backbone interact. energy: 0.745 local terms energy: -386.280536 where: bonds (distance) C4'-P energy: -59.942 bonds (distance) P-C4' energy: -72.581 flat angles C4'-P-C4' energy: -83.557 flat angles P-C4'-P energy: -48.925 tors. eta vs tors. theta energy: -121.275 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1355.056149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.056149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.511980 (E_RNA) where: Base-Base interactions energy: -964.314 where: short stacking energy: -414.198 Base-Backbone interact. energy: -2.368 local terms energy: -388.830400 where: bonds (distance) C4'-P energy: -70.902 bonds (distance) P-C4' energy: -67.331 flat angles C4'-P-C4' energy: -78.986 flat angles P-C4'-P energy: -52.407 tors. eta vs tors. theta energy: -119.204 Dist. restrs. and SS energy: 0.456 (S_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: 321 Temperature: 1.150000 Total energy: -1277.363373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.363373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.019691 (E_RNA) where: Base-Base interactions energy: -915.607 where: short stacking energy: -383.071 Base-Backbone interact. energy: -0.383 local terms energy: -362.030197 where: bonds (distance) C4'-P energy: -65.264 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -81.548 flat angles P-C4'-P energy: -56.875 tors. eta vs tors. theta energy: -105.422 Dist. restrs. and SS energy: 0.656 (S_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: 321 Temperature: 1.200000 Total energy: -1188.152809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.152809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.276681 (E_RNA) where: Base-Base interactions energy: -839.521 where: short stacking energy: -346.258 Base-Backbone interact. energy: -1.042 local terms energy: -348.712844 where: bonds (distance) C4'-P energy: -61.484 bonds (distance) P-C4' energy: -58.134 flat angles C4'-P-C4' energy: -78.080 flat angles P-C4'-P energy: -53.804 tors. eta vs tors. theta energy: -97.211 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1112.713768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.713768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.480904 (E_RNA) where: Base-Base interactions energy: -810.130 where: short stacking energy: -323.771 Base-Backbone interact. energy: 2.990 local terms energy: -307.340990 where: bonds (distance) C4'-P energy: -57.931 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -72.602 flat angles P-C4'-P energy: -39.807 tors. eta vs tors. theta energy: -84.143 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -906.584758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.584758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.402941 (E_RNA) where: Base-Base interactions energy: -614.952 where: short stacking energy: -264.339 Base-Backbone interact. energy: -0.807 local terms energy: -306.643692 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -70.694 flat angles C4'-P-C4' energy: -66.965 flat angles P-C4'-P energy: -50.302 tors. eta vs tors. theta energy: -66.878 Dist. restrs. and SS energy: 15.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -937.879177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.879177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.694178 (E_RNA) where: Base-Base interactions energy: -655.671 where: short stacking energy: -272.967 Base-Backbone interact. energy: -1.914 local terms energy: -282.109352 where: bonds (distance) C4'-P energy: -66.041 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -63.611 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -68.233 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1460.537353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.537353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.758703 (E_RNA) where: Base-Base interactions energy: -1019.463 where: short stacking energy: -449.111 Base-Backbone interact. energy: 0.778 local terms energy: -442.073704 where: bonds (distance) C4'-P energy: -83.168 bonds (distance) P-C4' energy: -74.028 flat angles C4'-P-C4' energy: -96.378 flat angles P-C4'-P energy: -61.808 tors. eta vs tors. theta energy: -126.691 Dist. restrs. and SS energy: 0.221 (S_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: 322 Temperature: 0.950000 Total energy: -1389.922720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.922720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.436074 (E_RNA) where: Base-Base interactions energy: -977.371 where: short stacking energy: -443.195 Base-Backbone interact. energy: -0.955 local terms energy: -412.110056 where: bonds (distance) C4'-P energy: -73.323 bonds (distance) P-C4' energy: -69.454 flat angles C4'-P-C4' energy: -83.669 flat angles P-C4'-P energy: -62.641 tors. eta vs tors. theta energy: -123.023 Dist. restrs. and SS energy: 0.513 (S_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: 322 Temperature: 1.000000 Total energy: -1393.259102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.259102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.570639 (E_RNA) where: Base-Base interactions energy: -988.768 where: short stacking energy: -423.592 Base-Backbone interact. energy: 0.095 local terms energy: -408.897553 where: bonds (distance) C4'-P energy: -67.604 bonds (distance) P-C4' energy: -82.807 flat angles C4'-P-C4' energy: -75.900 flat angles P-C4'-P energy: -57.600 tors. eta vs tors. theta energy: -124.986 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1348.989478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.989478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.597760 (E_RNA) where: Base-Base interactions energy: -946.139 where: short stacking energy: -400.732 Base-Backbone interact. energy: -1.741 local terms energy: -401.717533 where: bonds (distance) C4'-P energy: -81.032 bonds (distance) P-C4' energy: -75.874 flat angles C4'-P-C4' energy: -80.242 flat angles P-C4'-P energy: -48.121 tors. eta vs tors. theta energy: -116.448 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1314.939464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.939464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.403388 (E_RNA) where: Base-Base interactions energy: -925.292 where: short stacking energy: -402.321 Base-Backbone interact. energy: -1.377 local terms energy: -388.734656 where: bonds (distance) C4'-P energy: -60.520 bonds (distance) P-C4' energy: -72.261 flat angles C4'-P-C4' energy: -83.632 flat angles P-C4'-P energy: -62.353 tors. eta vs tors. theta energy: -109.968 Dist. restrs. and SS energy: 0.464 (S_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: 322 Temperature: 1.150000 Total energy: -1274.859122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.859122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.539097 (E_RNA) where: Base-Base interactions energy: -906.265 where: short stacking energy: -391.478 Base-Backbone interact. energy: -1.835 local terms energy: -367.439197 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -59.450 flat angles C4'-P-C4' energy: -79.680 flat angles P-C4'-P energy: -55.951 tors. eta vs tors. theta energy: -119.912 Dist. restrs. and SS energy: 0.680 (S_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: 322 Temperature: 1.200000 Total energy: -1242.496519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.496519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.866592 (E_RNA) where: Base-Base interactions energy: -876.938 where: short stacking energy: -371.594 Base-Backbone interact. energy: -0.281 local terms energy: -365.648069 where: bonds (distance) C4'-P energy: -63.704 bonds (distance) P-C4' energy: -68.691 flat angles C4'-P-C4' energy: -77.350 flat angles P-C4'-P energy: -48.341 tors. eta vs tors. theta energy: -107.562 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1108.551964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.551964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.508012 (E_RNA) where: Base-Base interactions energy: -796.708 where: short stacking energy: -329.133 Base-Backbone interact. energy: -1.922 local terms energy: -310.878213 where: bonds (distance) C4'-P energy: -53.448 bonds (distance) P-C4' energy: -60.981 flat angles C4'-P-C4' energy: -63.249 flat angles P-C4'-P energy: -53.098 tors. eta vs tors. theta energy: -80.102 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -990.568478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.568478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.977233 (E_RNA) where: Base-Base interactions energy: -709.531 where: short stacking energy: -293.838 Base-Backbone interact. energy: 1.626 local terms energy: -285.072101 where: bonds (distance) C4'-P energy: -63.713 bonds (distance) P-C4' energy: -60.854 flat angles C4'-P-C4' energy: -60.650 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -67.468 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -814.963486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.963486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.372993 (E_RNA) where: Base-Base interactions energy: -572.927 where: short stacking energy: -242.292 Base-Backbone interact. energy: 4.291 local terms energy: -251.737266 where: bonds (distance) C4'-P energy: -58.298 bonds (distance) P-C4' energy: -63.811 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1465.257374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.257374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.524932 (E_RNA) where: Base-Base interactions energy: -1021.816 where: short stacking energy: -440.973 Base-Backbone interact. energy: -1.726 local terms energy: -441.982991 where: bonds (distance) C4'-P energy: -78.166 bonds (distance) P-C4' energy: -80.450 flat angles C4'-P-C4' energy: -91.013 flat angles P-C4'-P energy: -64.267 tors. eta vs tors. theta energy: -128.087 Dist. restrs. and SS energy: 0.268 (S_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: 323 Temperature: 0.950000 Total energy: -1391.194935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.194935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.419855 (E_RNA) where: Base-Base interactions energy: -987.338 where: short stacking energy: -443.417 Base-Backbone interact. energy: -1.216 local terms energy: -402.865460 where: bonds (distance) C4'-P energy: -74.379 bonds (distance) P-C4' energy: -58.454 flat angles C4'-P-C4' energy: -84.136 flat angles P-C4'-P energy: -59.412 tors. eta vs tors. theta energy: -126.484 Dist. restrs. and SS energy: 0.225 (S_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: 323 Temperature: 1.000000 Total energy: -1404.218156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.218156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.369879 (E_RNA) where: Base-Base interactions energy: -992.551 where: short stacking energy: -423.350 Base-Backbone interact. energy: -1.032 local terms energy: -413.786520 where: bonds (distance) C4'-P energy: -70.572 bonds (distance) P-C4' energy: -67.880 flat angles C4'-P-C4' energy: -97.125 flat angles P-C4'-P energy: -58.737 tors. eta vs tors. theta energy: -119.473 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1350.564375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.564375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.167830 (E_RNA) where: Base-Base interactions energy: -949.900 where: short stacking energy: -400.853 Base-Backbone interact. energy: 0.086 local terms energy: -401.353297 where: bonds (distance) C4'-P energy: -75.451 bonds (distance) P-C4' energy: -63.411 flat angles C4'-P-C4' energy: -84.449 flat angles P-C4'-P energy: -58.884 tors. eta vs tors. theta energy: -119.159 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1329.535118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.535118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.711867 (E_RNA) where: Base-Base interactions energy: -939.002 where: short stacking energy: -392.984 Base-Backbone interact. energy: -0.976 local terms energy: -390.733840 where: bonds (distance) C4'-P energy: -67.078 bonds (distance) P-C4' energy: -78.623 flat angles C4'-P-C4' energy: -85.252 flat angles P-C4'-P energy: -42.847 tors. eta vs tors. theta energy: -116.935 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. 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: -1210.587546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.587546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.403345 (E_RNA) where: Base-Base interactions energy: -853.585 where: short stacking energy: -347.950 Base-Backbone interact. energy: -0.266 local terms energy: -357.552102 where: bonds (distance) C4'-P energy: -65.643 bonds (distance) P-C4' energy: -64.765 flat angles C4'-P-C4' energy: -67.504 flat angles P-C4'-P energy: -59.258 tors. eta vs tors. theta energy: -100.383 Dist. restrs. and SS energy: 0.816 (S_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: 323 Temperature: 1.200000 Total energy: -1228.735074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.735074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.754612 (E_RNA) where: Base-Base interactions energy: -860.237 where: short stacking energy: -360.561 Base-Backbone interact. energy: -1.864 local terms energy: -367.653987 where: bonds (distance) C4'-P energy: -64.189 bonds (distance) P-C4' energy: -72.176 flat angles C4'-P-C4' energy: -78.304 flat angles P-C4'-P energy: -46.322 tors. eta vs tors. theta energy: -106.662 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1141.033427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.033427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.943229 (E_RNA) where: Base-Base interactions energy: -803.856 where: short stacking energy: -312.286 Base-Backbone interact. energy: -2.438 local terms energy: -335.649027 where: bonds (distance) C4'-P energy: -66.331 bonds (distance) P-C4' energy: -70.057 flat angles C4'-P-C4' energy: -79.053 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -77.861 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. 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: -969.555177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.555177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.432213 (E_RNA) where: Base-Base interactions energy: -702.768 where: short stacking energy: -296.060 Base-Backbone interact. energy: -0.328 local terms energy: -270.336332 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -66.605 flat angles P-C4'-P energy: -42.300 tors. eta vs tors. theta energy: -75.729 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -815.807787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.807787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.406081 (E_RNA) where: Base-Base interactions energy: -562.777 where: short stacking energy: -230.063 Base-Backbone interact. energy: -1.099 local terms energy: -262.529867 where: bonds (distance) C4'-P energy: -71.869 bonds (distance) P-C4' energy: -61.441 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 10.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1445.825402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.825402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.664012 (E_RNA) where: Base-Base interactions energy: -1001.192 where: short stacking energy: -441.765 Base-Backbone interact. energy: -0.628 local terms energy: -444.844623 where: bonds (distance) C4'-P energy: -86.235 bonds (distance) P-C4' energy: -81.924 flat angles C4'-P-C4' energy: -86.237 flat angles P-C4'-P energy: -67.103 tors. eta vs tors. theta energy: -123.345 Dist. restrs. and SS energy: 0.839 (S_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: 324 Temperature: 0.950000 Total energy: -1406.402851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.402851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.123442 (E_RNA) where: Base-Base interactions energy: -988.042 where: short stacking energy: -423.097 Base-Backbone interact. energy: -0.967 local terms energy: -418.114243 where: bonds (distance) C4'-P energy: -80.684 bonds (distance) P-C4' energy: -70.251 flat angles C4'-P-C4' energy: -95.071 flat angles P-C4'-P energy: -53.021 tors. eta vs tors. theta energy: -119.088 Dist. restrs. and SS energy: 0.721 (S_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: 324 Temperature: 1.000000 Total energy: -1378.553227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.553227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.975771 (E_RNA) where: Base-Base interactions energy: -999.083 where: short stacking energy: -429.193 Base-Backbone interact. energy: 0.644 local terms energy: -383.536381 where: bonds (distance) C4'-P energy: -59.090 bonds (distance) P-C4' energy: -66.352 flat angles C4'-P-C4' energy: -87.004 flat angles P-C4'-P energy: -51.766 tors. eta vs tors. theta energy: -119.325 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1319.774638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.774638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.184111 (E_RNA) where: Base-Base interactions energy: -947.344 where: short stacking energy: -390.538 Base-Backbone interact. energy: 0.129 local terms energy: -372.969280 where: bonds (distance) C4'-P energy: -61.245 bonds (distance) P-C4' energy: -80.921 flat angles C4'-P-C4' energy: -78.721 flat angles P-C4'-P energy: -48.874 tors. eta vs tors. theta energy: -103.208 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1295.193144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.193144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.540220 (E_RNA) where: Base-Base interactions energy: -910.526 where: short stacking energy: -371.099 Base-Backbone interact. energy: -1.564 local terms energy: -383.450230 where: bonds (distance) C4'-P energy: -76.776 bonds (distance) P-C4' energy: -63.058 flat angles C4'-P-C4' energy: -85.415 flat angles P-C4'-P energy: -51.720 tors. eta vs tors. theta energy: -106.481 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. 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: -1233.412637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.412637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.261717 (E_RNA) where: Base-Base interactions energy: -868.544 where: short stacking energy: -368.563 Base-Backbone interact. energy: -1.615 local terms energy: -364.103155 where: bonds (distance) C4'-P energy: -64.836 bonds (distance) P-C4' energy: -71.307 flat angles C4'-P-C4' energy: -71.558 flat angles P-C4'-P energy: -48.113 tors. eta vs tors. theta energy: -108.290 Dist. restrs. and SS energy: 0.849 (S_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: 324 Temperature: 1.200000 Total energy: -1240.465256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.465256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.422793 (E_RNA) where: Base-Base interactions energy: -880.915 where: short stacking energy: -364.301 Base-Backbone interact. energy: 3.095 local terms energy: -363.602921 where: bonds (distance) C4'-P energy: -66.532 bonds (distance) P-C4' energy: -59.839 flat angles C4'-P-C4' energy: -73.642 flat angles P-C4'-P energy: -54.455 tors. eta vs tors. theta energy: -109.135 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1135.979784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.979784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.575709 (E_RNA) where: Base-Base interactions energy: -813.931 where: short stacking energy: -328.679 Base-Backbone interact. energy: -0.985 local terms energy: -321.658789 where: bonds (distance) C4'-P energy: -62.328 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -83.022 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -89.232 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -990.668312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.668312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.537106 (E_RNA) where: Base-Base interactions energy: -676.854 where: short stacking energy: -283.277 Base-Backbone interact. energy: -1.782 local terms energy: -313.901519 where: bonds (distance) C4'-P energy: -71.143 bonds (distance) P-C4' energy: -59.157 flat angles C4'-P-C4' energy: -70.121 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -73.570 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -817.848928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.848928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.027754 (E_RNA) where: Base-Base interactions energy: -583.552 where: short stacking energy: -250.207 Base-Backbone interact. energy: -1.136 local terms energy: -249.339746 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -67.447 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -41.447 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 16.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1463.191566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.191566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.472534 (E_RNA) where: Base-Base interactions energy: -1018.566 where: short stacking energy: -463.859 Base-Backbone interact. energy: -1.892 local terms energy: -443.014548 where: bonds (distance) C4'-P energy: -74.854 bonds (distance) P-C4' energy: -75.231 flat angles C4'-P-C4' energy: -93.115 flat angles P-C4'-P energy: -66.240 tors. eta vs tors. theta energy: -133.575 Dist. restrs. and SS energy: 0.281 (S_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: 325 Temperature: 0.950000 Total energy: -1413.521097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.521097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.865915 (E_RNA) where: Base-Base interactions energy: -993.961 where: short stacking energy: -434.140 Base-Backbone interact. energy: -1.969 local terms energy: -417.935866 where: bonds (distance) C4'-P energy: -67.361 bonds (distance) P-C4' energy: -79.477 flat angles C4'-P-C4' energy: -87.391 flat angles P-C4'-P energy: -59.468 tors. eta vs tors. theta energy: -124.238 Dist. restrs. and SS energy: 0.345 (S_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: 325 Temperature: 1.000000 Total energy: -1390.900255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.900255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.727116 (E_RNA) where: Base-Base interactions energy: -973.044 where: short stacking energy: -410.454 Base-Backbone interact. energy: -1.143 local terms energy: -419.539360 where: bonds (distance) C4'-P energy: -76.263 bonds (distance) P-C4' energy: -75.658 flat angles C4'-P-C4' energy: -83.054 flat angles P-C4'-P energy: -59.440 tors. eta vs tors. theta energy: -125.124 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1324.751278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.751278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.566564 (E_RNA) where: Base-Base interactions energy: -935.560 where: short stacking energy: -384.818 Base-Backbone interact. energy: -0.938 local terms energy: -389.067999 where: bonds (distance) C4'-P energy: -65.396 bonds (distance) P-C4' energy: -77.165 flat angles C4'-P-C4' energy: -86.469 flat angles P-C4'-P energy: -58.871 tors. eta vs tors. theta energy: -101.167 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1290.054096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.054096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.428376 (E_RNA) where: Base-Base interactions energy: -920.093 where: short stacking energy: -394.419 Base-Backbone interact. energy: -1.060 local terms energy: -370.275156 where: bonds (distance) C4'-P energy: -56.189 bonds (distance) P-C4' energy: -67.449 flat angles C4'-P-C4' energy: -75.944 flat angles P-C4'-P energy: -58.896 tors. eta vs tors. theta energy: -111.797 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1253.532279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.532279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.127249 (E_RNA) where: Base-Base interactions energy: -873.709 where: short stacking energy: -374.486 Base-Backbone interact. energy: -1.982 local terms energy: -378.436340 where: bonds (distance) C4'-P energy: -66.022 bonds (distance) P-C4' energy: -76.848 flat angles C4'-P-C4' energy: -85.220 flat angles P-C4'-P energy: -44.679 tors. eta vs tors. theta energy: -105.668 Dist. restrs. and SS energy: 0.595 (S_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: 325 Temperature: 1.200000 Total energy: -1159.237053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.237053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.660066 (E_RNA) where: Base-Base interactions energy: -796.055 where: short stacking energy: -312.874 Base-Backbone interact. energy: 1.172 local terms energy: -365.776587 where: bonds (distance) C4'-P energy: -77.105 bonds (distance) P-C4' energy: -68.285 flat angles C4'-P-C4' energy: -75.653 flat angles P-C4'-P energy: -58.671 tors. eta vs tors. theta energy: -86.063 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1121.395474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.395474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.979544 (E_RNA) where: Base-Base interactions energy: -802.400 where: short stacking energy: -318.789 Base-Backbone interact. energy: -1.787 local terms energy: -317.792459 where: bonds (distance) C4'-P energy: -60.048 bonds (distance) P-C4' energy: -59.274 flat angles C4'-P-C4' energy: -73.279 flat angles P-C4'-P energy: -41.938 tors. eta vs tors. theta energy: -83.253 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -957.067040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.067040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.254660 (E_RNA) where: Base-Base interactions energy: -662.124 where: short stacking energy: -265.989 Base-Backbone interact. energy: -0.222 local terms energy: -297.908732 where: bonds (distance) C4'-P energy: -50.462 bonds (distance) P-C4' energy: -65.876 flat angles C4'-P-C4' energy: -79.945 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -66.651 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -873.049281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.049281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.163558 (E_RNA) where: Base-Base interactions energy: -621.391 where: short stacking energy: -240.342 Base-Backbone interact. energy: 0.842 local terms energy: -260.614948 where: bonds (distance) C4'-P energy: -55.613 bonds (distance) P-C4' energy: -59.092 flat angles C4'-P-C4' energy: -58.485 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -53.308 Dist. restrs. and SS energy: 8.114 (S_DIST_RNA) chem. 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: -1455.928744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.928744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.142171 (E_RNA) where: Base-Base interactions energy: -1021.477 where: short stacking energy: -453.522 Base-Backbone interact. energy: -1.825 local terms energy: -432.840253 where: bonds (distance) C4'-P energy: -73.895 bonds (distance) P-C4' energy: -81.196 flat angles C4'-P-C4' energy: -81.408 flat angles P-C4'-P energy: -63.550 tors. eta vs tors. theta energy: -132.791 Dist. restrs. and SS energy: 0.213 (S_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: 326 Temperature: 0.950000 Total energy: -1419.235833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.235833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.632618 (E_RNA) where: Base-Base interactions energy: -979.515 where: short stacking energy: -445.491 Base-Backbone interact. energy: -1.633 local terms energy: -438.484274 where: bonds (distance) C4'-P energy: -81.392 bonds (distance) P-C4' energy: -76.037 flat angles C4'-P-C4' energy: -92.231 flat angles P-C4'-P energy: -59.884 tors. eta vs tors. theta energy: -128.940 Dist. restrs. and SS energy: 0.397 (S_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: 326 Temperature: 1.000000 Total energy: -1378.968602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.968602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.149069 (E_RNA) where: Base-Base interactions energy: -967.702 where: short stacking energy: -404.587 Base-Backbone interact. energy: -0.102 local terms energy: -413.345008 where: bonds (distance) C4'-P energy: -74.730 bonds (distance) P-C4' energy: -71.057 flat angles C4'-P-C4' energy: -85.808 flat angles P-C4'-P energy: -60.076 tors. eta vs tors. theta energy: -121.675 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1310.159375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.159375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.974605 (E_RNA) where: Base-Base interactions energy: -930.679 where: short stacking energy: -385.777 Base-Backbone interact. energy: -0.537 local terms energy: -379.758202 where: bonds (distance) C4'-P energy: -65.726 bonds (distance) P-C4' energy: -70.580 flat angles C4'-P-C4' energy: -80.202 flat angles P-C4'-P energy: -52.542 tors. eta vs tors. theta energy: -110.708 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1309.796480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.796480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.302364 (E_RNA) where: Base-Base interactions energy: -948.391 where: short stacking energy: -391.700 Base-Backbone interact. energy: -3.471 local terms energy: -358.440437 where: bonds (distance) C4'-P energy: -64.374 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -79.752 flat angles P-C4'-P energy: -53.591 tors. eta vs tors. theta energy: -110.198 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1259.687442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.687442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.237930 (E_RNA) where: Base-Base interactions energy: -886.207 where: short stacking energy: -378.632 Base-Backbone interact. energy: -0.862 local terms energy: -373.169187 where: bonds (distance) C4'-P energy: -71.785 bonds (distance) P-C4' energy: -75.026 flat angles C4'-P-C4' energy: -74.235 flat angles P-C4'-P energy: -44.438 tors. eta vs tors. theta energy: -107.685 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1139.057296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.057296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.729193 (E_RNA) where: Base-Base interactions energy: -800.299 where: short stacking energy: -317.387 Base-Backbone interact. energy: -0.980 local terms energy: -338.450424 where: bonds (distance) C4'-P energy: -62.028 bonds (distance) P-C4' energy: -70.927 flat angles C4'-P-C4' energy: -70.555 flat angles P-C4'-P energy: -50.145 tors. eta vs tors. theta energy: -84.795 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1140.021203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.021203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.039005 (E_RNA) where: Base-Base interactions energy: -808.118 where: short stacking energy: -342.652 Base-Backbone interact. energy: 0.321 local terms energy: -333.242128 where: bonds (distance) C4'-P energy: -57.564 bonds (distance) P-C4' energy: -72.213 flat angles C4'-P-C4' energy: -75.039 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -94.805 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. 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: -958.503852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.503852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.063696 (E_RNA) where: Base-Base interactions energy: -677.528 where: short stacking energy: -272.859 Base-Backbone interact. energy: 7.598 local terms energy: -293.133471 where: bonds (distance) C4'-P energy: -55.710 bonds (distance) P-C4' energy: -66.517 flat angles C4'-P-C4' energy: -74.423 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -69.176 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -882.831074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.831074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.990217 (E_RNA) where: Base-Base interactions energy: -643.164 where: short stacking energy: -268.602 Base-Backbone interact. energy: 0.506 local terms energy: -245.331774 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -59.472 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. 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: -1459.651643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.651643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.175348 (E_RNA) where: Base-Base interactions energy: -1018.085 where: short stacking energy: -446.884 Base-Backbone interact. energy: -1.706 local terms energy: -440.384537 where: bonds (distance) C4'-P energy: -76.311 bonds (distance) P-C4' energy: -78.355 flat angles C4'-P-C4' energy: -90.420 flat angles P-C4'-P energy: -65.613 tors. eta vs tors. theta energy: -129.686 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1419.908791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.908791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.266607 (E_RNA) where: Base-Base interactions energy: -990.280 where: short stacking energy: -440.966 Base-Backbone interact. energy: -0.632 local terms energy: -432.353836 where: bonds (distance) C4'-P energy: -74.900 bonds (distance) P-C4' energy: -63.787 flat angles C4'-P-C4' energy: -94.162 flat angles P-C4'-P energy: -68.936 tors. eta vs tors. theta energy: -130.570 Dist. restrs. and SS energy: 3.358 (S_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: 327 Temperature: 1.000000 Total energy: -1385.318591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.318591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.595514 (E_RNA) where: Base-Base interactions energy: -961.949 where: short stacking energy: -427.451 Base-Backbone interact. energy: -1.570 local terms energy: -422.076630 where: bonds (distance) C4'-P energy: -67.590 bonds (distance) P-C4' energy: -80.847 flat angles C4'-P-C4' energy: -86.407 flat angles P-C4'-P energy: -59.293 tors. eta vs tors. theta energy: -127.939 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1337.236138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.236138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.456148 (E_RNA) where: Base-Base interactions energy: -949.864 where: short stacking energy: -408.929 Base-Backbone interact. energy: -0.346 local terms energy: -387.246845 where: bonds (distance) C4'-P energy: -68.575 bonds (distance) P-C4' energy: -61.538 flat angles C4'-P-C4' energy: -83.342 flat angles P-C4'-P energy: -59.848 tors. eta vs tors. theta energy: -113.944 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. 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: -1330.851020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.851020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.295448 (E_RNA) where: Base-Base interactions energy: -937.709 where: short stacking energy: -390.645 Base-Backbone interact. energy: -1.528 local terms energy: -393.058150 where: bonds (distance) C4'-P energy: -71.862 bonds (distance) P-C4' energy: -61.239 flat angles C4'-P-C4' energy: -87.878 flat angles P-C4'-P energy: -52.411 tors. eta vs tors. theta energy: -119.668 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1249.346650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.346650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.662469 (E_RNA) where: Base-Base interactions energy: -868.351 where: short stacking energy: -370.522 Base-Backbone interact. energy: -2.097 local terms energy: -380.214847 where: bonds (distance) C4'-P energy: -86.215 bonds (distance) P-C4' energy: -61.506 flat angles C4'-P-C4' energy: -77.898 flat angles P-C4'-P energy: -53.257 tors. eta vs tors. theta energy: -101.339 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1161.617934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.617934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.580763 (E_RNA) where: Base-Base interactions energy: -829.582 where: short stacking energy: -324.938 Base-Backbone interact. energy: 0.857 local terms energy: -333.855707 where: bonds (distance) C4'-P energy: -62.635 bonds (distance) P-C4' energy: -59.611 flat angles C4'-P-C4' energy: -81.291 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -89.392 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1141.262862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.262862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.817600 (E_RNA) where: Base-Base interactions energy: -803.028 where: short stacking energy: -331.755 Base-Backbone interact. energy: -0.939 local terms energy: -337.850455 where: bonds (distance) C4'-P energy: -67.427 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -71.605 flat angles P-C4'-P energy: -50.118 tors. eta vs tors. theta energy: -90.765 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. 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: -973.211444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.211444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.707205 (E_RNA) where: Base-Base interactions energy: -678.861 where: short stacking energy: -290.936 Base-Backbone interact. energy: -0.358 local terms energy: -296.488032 where: bonds (distance) C4'-P energy: -53.108 bonds (distance) P-C4' energy: -57.223 flat angles C4'-P-C4' energy: -60.461 flat angles P-C4'-P energy: -51.885 tors. eta vs tors. theta energy: -73.811 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -866.252163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.252163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.508597 (E_RNA) where: Base-Base interactions energy: -588.760 where: short stacking energy: -227.295 Base-Backbone interact. energy: -2.016 local terms energy: -280.732909 where: bonds (distance) C4'-P energy: -61.048 bonds (distance) P-C4' energy: -72.394 flat angles C4'-P-C4' energy: -63.762 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1451.966960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.966960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.876249 (E_RNA) where: Base-Base interactions energy: -1004.020 where: short stacking energy: -438.361 Base-Backbone interact. energy: -0.355 local terms energy: -448.500636 where: bonds (distance) C4'-P energy: -74.988 bonds (distance) P-C4' energy: -83.502 flat angles C4'-P-C4' energy: -94.244 flat angles P-C4'-P energy: -65.579 tors. eta vs tors. theta energy: -130.189 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1415.814347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.814347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.449984 (E_RNA) where: Base-Base interactions energy: -990.659 where: short stacking energy: -425.407 Base-Backbone interact. energy: -0.096 local terms energy: -427.694953 where: bonds (distance) C4'-P energy: -80.414 bonds (distance) P-C4' energy: -73.226 flat angles C4'-P-C4' energy: -82.267 flat angles P-C4'-P energy: -66.039 tors. eta vs tors. theta energy: -125.749 Dist. restrs. and SS energy: 2.636 (S_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: 328 Temperature: 1.000000 Total energy: -1387.532508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.532508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.097657 (E_RNA) where: Base-Base interactions energy: -978.467 where: short stacking energy: -437.853 Base-Backbone interact. energy: -0.460 local terms energy: -409.171575 where: bonds (distance) C4'-P energy: -79.633 bonds (distance) P-C4' energy: -62.415 flat angles C4'-P-C4' energy: -86.514 flat angles P-C4'-P energy: -53.703 tors. eta vs tors. theta energy: -126.907 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1348.534084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.534084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.423003 (E_RNA) where: Base-Base interactions energy: -938.377 where: short stacking energy: -413.043 Base-Backbone interact. energy: -1.084 local terms energy: -409.961824 where: bonds (distance) C4'-P energy: -70.742 bonds (distance) P-C4' energy: -75.984 flat angles C4'-P-C4' energy: -80.859 flat angles P-C4'-P energy: -54.456 tors. eta vs tors. theta energy: -127.921 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1309.646671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.646671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.048680 (E_RNA) where: Base-Base interactions energy: -935.028 where: short stacking energy: -405.604 Base-Backbone interact. energy: -0.097 local terms energy: -374.923697 where: bonds (distance) C4'-P energy: -60.376 bonds (distance) P-C4' energy: -63.152 flat angles C4'-P-C4' energy: -77.838 flat angles P-C4'-P energy: -53.282 tors. eta vs tors. theta energy: -120.276 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1243.729951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.729951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.375126 (E_RNA) where: Base-Base interactions energy: -864.818 where: short stacking energy: -380.052 Base-Backbone interact. energy: -0.247 local terms energy: -379.310459 where: bonds (distance) C4'-P energy: -77.605 bonds (distance) P-C4' energy: -58.753 flat angles C4'-P-C4' energy: -79.165 flat angles P-C4'-P energy: -52.274 tors. eta vs tors. theta energy: -111.515 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1217.580285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.580285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.463250 (E_RNA) where: Base-Base interactions energy: -851.946 where: short stacking energy: -354.034 Base-Backbone interact. energy: -0.558 local terms energy: -365.959441 where: bonds (distance) C4'-P energy: -63.168 bonds (distance) P-C4' energy: -67.674 flat angles C4'-P-C4' energy: -77.278 flat angles P-C4'-P energy: -43.883 tors. eta vs tors. theta energy: -113.956 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1144.247386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.247386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.644478 (E_RNA) where: Base-Base interactions energy: -832.632 where: short stacking energy: -347.585 Base-Backbone interact. energy: 9.417 local terms energy: -322.429943 where: bonds (distance) C4'-P energy: -63.278 bonds (distance) P-C4' energy: -68.843 flat angles C4'-P-C4' energy: -68.690 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -91.074 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -880.059255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.059255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.145106 (E_RNA) where: Base-Base interactions energy: -579.912 where: short stacking energy: -253.476 Base-Backbone interact. energy: -4.890 local terms energy: -307.342852 where: bonds (distance) C4'-P energy: -60.240 bonds (distance) P-C4' energy: -69.590 flat angles C4'-P-C4' energy: -68.479 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -67.554 Dist. restrs. and SS energy: 12.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -929.881462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.881462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.998099 (E_RNA) where: Base-Base interactions energy: -655.894 where: short stacking energy: -279.977 Base-Backbone interact. energy: -1.167 local terms energy: -273.937108 where: bonds (distance) C4'-P energy: -57.414 bonds (distance) P-C4' energy: -62.502 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -66.128 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1454.656058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.656058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.098703 (E_RNA) where: Base-Base interactions energy: -1012.513 where: short stacking energy: -461.917 Base-Backbone interact. energy: -1.037 local terms energy: -441.548816 where: bonds (distance) C4'-P energy: -79.915 bonds (distance) P-C4' energy: -77.938 flat angles C4'-P-C4' energy: -86.711 flat angles P-C4'-P energy: -64.757 tors. eta vs tors. theta energy: -132.228 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1412.573939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.573939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.479193 (E_RNA) where: Base-Base interactions energy: -989.020 where: short stacking energy: -421.834 Base-Backbone interact. energy: -0.476 local terms energy: -425.983411 where: bonds (distance) C4'-P energy: -70.192 bonds (distance) P-C4' energy: -74.744 flat angles C4'-P-C4' energy: -89.577 flat angles P-C4'-P energy: -61.732 tors. eta vs tors. theta energy: -129.737 Dist. restrs. and SS energy: 2.905 (S_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: 329 Temperature: 1.000000 Total energy: -1391.754396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.754396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.239881 (E_RNA) where: Base-Base interactions energy: -983.635 where: short stacking energy: -423.565 Base-Backbone interact. energy: -1.476 local terms energy: -407.129860 where: bonds (distance) C4'-P energy: -69.572 bonds (distance) P-C4' energy: -72.084 flat angles C4'-P-C4' energy: -84.783 flat angles P-C4'-P energy: -56.732 tors. eta vs tors. theta energy: -123.958 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1367.258869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.258869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.074393 (E_RNA) where: Base-Base interactions energy: -955.040 where: short stacking energy: -420.266 Base-Backbone interact. energy: -0.740 local terms energy: -412.294462 where: bonds (distance) C4'-P energy: -70.374 bonds (distance) P-C4' energy: -78.028 flat angles C4'-P-C4' energy: -79.673 flat angles P-C4'-P energy: -55.270 tors. eta vs tors. theta energy: -128.950 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1338.032905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.032905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.190174 (E_RNA) where: Base-Base interactions energy: -931.283 where: short stacking energy: -402.273 Base-Backbone interact. energy: -0.779 local terms energy: -407.127413 where: bonds (distance) C4'-P energy: -65.738 bonds (distance) P-C4' energy: -81.231 flat angles C4'-P-C4' energy: -76.781 flat angles P-C4'-P energy: -60.807 tors. eta vs tors. theta energy: -122.570 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1292.446815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.446815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.912054 (E_RNA) where: Base-Base interactions energy: -917.787 where: short stacking energy: -397.603 Base-Backbone interact. energy: -1.553 local terms energy: -373.571622 where: bonds (distance) C4'-P energy: -62.664 bonds (distance) P-C4' energy: -64.188 flat angles C4'-P-C4' energy: -77.511 flat angles P-C4'-P energy: -50.682 tors. eta vs tors. theta energy: -118.527 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1233.013383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.013383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.305983 (E_RNA) where: Base-Base interactions energy: -896.523 where: short stacking energy: -375.010 Base-Backbone interact. energy: 4.104 local terms energy: -341.887238 where: bonds (distance) C4'-P energy: -57.794 bonds (distance) P-C4' energy: -66.799 flat angles C4'-P-C4' energy: -69.374 flat angles P-C4'-P energy: -47.230 tors. eta vs tors. theta energy: -100.689 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1176.325080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.325080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.906755 (E_RNA) where: Base-Base interactions energy: -837.533 where: short stacking energy: -354.139 Base-Backbone interact. energy: -1.139 local terms energy: -338.234182 where: bonds (distance) C4'-P energy: -60.177 bonds (distance) P-C4' energy: -64.402 flat angles C4'-P-C4' energy: -66.862 flat angles P-C4'-P energy: -53.916 tors. eta vs tors. theta energy: -92.876 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -919.808462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.808462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.062946 (E_RNA) where: Base-Base interactions energy: -626.130 where: short stacking energy: -268.906 Base-Backbone interact. energy: 1.584 local terms energy: -306.517010 where: bonds (distance) C4'-P energy: -68.171 bonds (distance) P-C4' energy: -70.779 flat angles C4'-P-C4' energy: -67.088 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -57.330 Dist. restrs. and SS energy: 11.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -940.279894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.279894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.701735 (E_RNA) where: Base-Base interactions energy: -659.144 where: short stacking energy: -273.371 Base-Backbone interact. energy: -1.264 local terms energy: -285.294205 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -68.097 flat angles C4'-P-C4' energy: -64.293 flat angles P-C4'-P energy: -44.165 tors. eta vs tors. theta energy: -66.993 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1457.388413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.388413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.046867 (E_RNA) where: Base-Base interactions energy: -1021.876 where: short stacking energy: -454.679 Base-Backbone interact. energy: -0.097 local terms energy: -436.074028 where: bonds (distance) C4'-P energy: -72.062 bonds (distance) P-C4' energy: -76.502 flat angles C4'-P-C4' energy: -94.859 flat angles P-C4'-P energy: -62.383 tors. eta vs tors. theta energy: -130.268 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1436.926109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.926109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.130031 (E_RNA) where: Base-Base interactions energy: -1001.362 where: short stacking energy: -427.704 Base-Backbone interact. energy: -1.369 local terms energy: -434.399495 where: bonds (distance) C4'-P energy: -83.869 bonds (distance) P-C4' energy: -66.528 flat angles C4'-P-C4' energy: -90.283 flat angles P-C4'-P energy: -62.203 tors. eta vs tors. theta energy: -131.517 Dist. restrs. and SS energy: 0.204 (S_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: 330 Temperature: 1.000000 Total energy: -1366.997062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.997062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.134200 (E_RNA) where: Base-Base interactions energy: -975.392 where: short stacking energy: -421.920 Base-Backbone interact. energy: 0.480 local terms energy: -392.221557 where: bonds (distance) C4'-P energy: -66.819 bonds (distance) P-C4' energy: -65.631 flat angles C4'-P-C4' energy: -88.275 flat angles P-C4'-P energy: -50.743 tors. eta vs tors. theta energy: -120.754 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1337.575209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.575209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.075829 (E_RNA) where: Base-Base interactions energy: -951.232 where: short stacking energy: -417.850 Base-Backbone interact. energy: -1.443 local terms energy: -385.400505 where: bonds (distance) C4'-P energy: -69.033 bonds (distance) P-C4' energy: -63.836 flat angles C4'-P-C4' energy: -80.964 flat angles P-C4'-P energy: -58.197 tors. eta vs tors. theta energy: -113.370 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. 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: -1303.900787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.900787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.648420 (E_RNA) where: Base-Base interactions energy: -909.032 where: short stacking energy: -382.715 Base-Backbone interact. energy: -0.096 local terms energy: -395.520750 where: bonds (distance) C4'-P energy: -73.459 bonds (distance) P-C4' energy: -76.277 flat angles C4'-P-C4' energy: -69.888 flat angles P-C4'-P energy: -55.711 tors. eta vs tors. theta energy: -120.187 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1275.324035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.324035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.966186 (E_RNA) where: Base-Base interactions energy: -885.425 where: short stacking energy: -380.213 Base-Backbone interact. energy: -1.634 local terms energy: -388.907712 where: bonds (distance) C4'-P energy: -66.319 bonds (distance) P-C4' energy: -63.065 flat angles C4'-P-C4' energy: -88.824 flat angles P-C4'-P energy: -51.377 tors. eta vs tors. theta energy: -119.323 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1218.972406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.972406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.688121 (E_RNA) where: Base-Base interactions energy: -862.823 where: short stacking energy: -360.461 Base-Backbone interact. energy: -2.285 local terms energy: -356.579702 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -62.305 flat angles C4'-P-C4' energy: -83.850 flat angles P-C4'-P energy: -53.644 tors. eta vs tors. theta energy: -107.646 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1160.040173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.040173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.468310 (E_RNA) where: Base-Base interactions energy: -840.360 where: short stacking energy: -369.866 Base-Backbone interact. energy: -1.063 local terms energy: -320.045218 where: bonds (distance) C4'-P energy: -53.563 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -75.335 flat angles P-C4'-P energy: -40.762 tors. eta vs tors. theta energy: -105.103 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -981.285600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.285600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.722851 (E_RNA) where: Base-Base interactions energy: -699.516 where: short stacking energy: -298.785 Base-Backbone interact. energy: 1.042 local terms energy: -287.248838 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -63.017 flat angles C4'-P-C4' energy: -69.131 flat angles P-C4'-P energy: -45.382 tors. eta vs tors. theta energy: -60.258 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -857.113839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.113839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.242945 (E_RNA) where: Base-Base interactions energy: -600.072 where: short stacking energy: -256.674 Base-Backbone interact. energy: -0.179 local terms energy: -265.992382 where: bonds (distance) C4'-P energy: -59.623 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -48.392 tors. eta vs tors. theta energy: -52.865 Dist. restrs. and SS energy: 9.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1463.635520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.635520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.157621 (E_RNA) where: Base-Base interactions energy: -1023.535 where: short stacking energy: -450.697 Base-Backbone interact. energy: -2.297 local terms energy: -438.325636 where: bonds (distance) C4'-P energy: -70.795 bonds (distance) P-C4' energy: -76.762 flat angles C4'-P-C4' energy: -88.428 flat angles P-C4'-P energy: -66.835 tors. eta vs tors. theta energy: -135.506 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1431.658223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.658223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.977628 (E_RNA) where: Base-Base interactions energy: -1006.621 where: short stacking energy: -430.838 Base-Backbone interact. energy: -0.571 local terms energy: -424.785714 where: bonds (distance) C4'-P energy: -73.588 bonds (distance) P-C4' energy: -74.464 flat angles C4'-P-C4' energy: -81.732 flat angles P-C4'-P energy: -59.551 tors. eta vs tors. theta energy: -135.450 Dist. restrs. and SS energy: 0.319 (S_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: 331 Temperature: 1.000000 Total energy: -1365.326920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.326920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.041451 (E_RNA) where: Base-Base interactions energy: -958.534 where: short stacking energy: -411.020 Base-Backbone interact. energy: -1.470 local terms energy: -406.037724 where: bonds (distance) C4'-P energy: -81.684 bonds (distance) P-C4' energy: -64.360 flat angles C4'-P-C4' energy: -82.980 flat angles P-C4'-P energy: -56.531 tors. eta vs tors. theta energy: -120.483 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. 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: -1327.786305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.786305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.155777 (E_RNA) where: Base-Base interactions energy: -933.801 where: short stacking energy: -389.172 Base-Backbone interact. energy: 0.674 local terms energy: -395.028537 where: bonds (distance) C4'-P energy: -64.431 bonds (distance) P-C4' energy: -80.057 flat angles C4'-P-C4' energy: -76.228 flat angles P-C4'-P energy: -58.516 tors. eta vs tors. theta energy: -115.796 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1315.677662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.677662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.674720 (E_RNA) where: Base-Base interactions energy: -917.865 where: short stacking energy: -382.882 Base-Backbone interact. energy: -1.506 local terms energy: -397.303343 where: bonds (distance) C4'-P energy: -62.990 bonds (distance) P-C4' energy: -81.346 flat angles C4'-P-C4' energy: -82.902 flat angles P-C4'-P energy: -49.921 tors. eta vs tors. theta energy: -120.144 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1288.601873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.601873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.043897 (E_RNA) where: Base-Base interactions energy: -899.617 where: short stacking energy: -394.191 Base-Backbone interact. energy: -1.004 local terms energy: -388.423605 where: bonds (distance) C4'-P energy: -63.450 bonds (distance) P-C4' energy: -75.924 flat angles C4'-P-C4' energy: -76.882 flat angles P-C4'-P energy: -59.214 tors. eta vs tors. theta energy: -112.954 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1194.772654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.772654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.362929 (E_RNA) where: Base-Base interactions energy: -856.731 where: short stacking energy: -346.118 Base-Backbone interact. energy: -1.571 local terms energy: -338.061298 where: bonds (distance) C4'-P energy: -62.143 bonds (distance) P-C4' energy: -68.479 flat angles C4'-P-C4' energy: -72.337 flat angles P-C4'-P energy: -48.322 tors. eta vs tors. theta energy: -86.781 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1178.840742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.840742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.558074 (E_RNA) where: Base-Base interactions energy: -836.166 where: short stacking energy: -343.479 Base-Backbone interact. energy: -0.066 local terms energy: -343.325790 where: bonds (distance) C4'-P energy: -68.803 bonds (distance) P-C4' energy: -56.799 flat angles C4'-P-C4' energy: -84.560 flat angles P-C4'-P energy: -45.519 tors. eta vs tors. theta energy: -87.645 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -977.110373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.110373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.753095 (E_RNA) where: Base-Base interactions energy: -682.751 where: short stacking energy: -289.121 Base-Backbone interact. energy: 0.285 local terms energy: -300.287278 where: bonds (distance) C4'-P energy: -64.540 bonds (distance) P-C4' energy: -63.096 flat angles C4'-P-C4' energy: -69.931 flat angles P-C4'-P energy: -44.968 tors. eta vs tors. theta energy: -57.753 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -826.630894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.630894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.203181 (E_RNA) where: Base-Base interactions energy: -562.337 where: short stacking energy: -238.379 Base-Backbone interact. energy: 2.476 local terms energy: -282.342072 where: bonds (distance) C4'-P energy: -67.171 bonds (distance) P-C4' energy: -56.537 flat angles C4'-P-C4' energy: -73.895 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 15.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1439.782788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.782788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.285761 (E_RNA) where: Base-Base interactions energy: -997.710 where: short stacking energy: -431.111 Base-Backbone interact. energy: 0.052 local terms energy: -442.627883 where: bonds (distance) C4'-P energy: -80.796 bonds (distance) P-C4' energy: -87.239 flat angles C4'-P-C4' energy: -87.899 flat angles P-C4'-P energy: -63.642 tors. eta vs tors. theta energy: -123.051 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1431.069189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.069189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.651386 (E_RNA) where: Base-Base interactions energy: -1008.283 where: short stacking energy: -427.102 Base-Backbone interact. energy: -0.769 local terms energy: -422.599791 where: bonds (distance) C4'-P energy: -74.811 bonds (distance) P-C4' energy: -73.040 flat angles C4'-P-C4' energy: -87.827 flat angles P-C4'-P energy: -61.593 tors. eta vs tors. theta energy: -125.329 Dist. restrs. and SS energy: 0.582 (S_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: 332 Temperature: 1.000000 Total energy: -1351.610854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.610854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.423146 (E_RNA) where: Base-Base interactions energy: -952.750 where: short stacking energy: -396.541 Base-Backbone interact. energy: -2.144 local terms energy: -397.530003 where: bonds (distance) C4'-P energy: -75.468 bonds (distance) P-C4' energy: -79.771 flat angles C4'-P-C4' energy: -76.379 flat angles P-C4'-P energy: -59.185 tors. eta vs tors. theta energy: -106.727 Dist. restrs. and SS energy: 0.812 (S_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: 332 Temperature: 1.050000 Total energy: -1343.603887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.603887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.402719 (E_RNA) where: Base-Base interactions energy: -935.964 where: short stacking energy: -407.228 Base-Backbone interact. energy: -2.520 local terms energy: -405.918743 where: bonds (distance) C4'-P energy: -72.124 bonds (distance) P-C4' energy: -68.684 flat angles C4'-P-C4' energy: -88.464 flat angles P-C4'-P energy: -61.755 tors. eta vs tors. theta energy: -114.891 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1320.211969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.211969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.308239 (E_RNA) where: Base-Base interactions energy: -922.552 where: short stacking energy: -387.519 Base-Backbone interact. energy: -1.586 local terms energy: -397.169927 where: bonds (distance) C4'-P energy: -73.951 bonds (distance) P-C4' energy: -77.704 flat angles C4'-P-C4' energy: -79.801 flat angles P-C4'-P energy: -51.542 tors. eta vs tors. theta energy: -114.172 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1239.082970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.082970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.972272 (E_RNA) where: Base-Base interactions energy: -870.499 where: short stacking energy: -370.569 Base-Backbone interact. energy: -0.947 local terms energy: -368.526532 where: bonds (distance) C4'-P energy: -68.070 bonds (distance) P-C4' energy: -68.896 flat angles C4'-P-C4' energy: -67.831 flat angles P-C4'-P energy: -52.656 tors. eta vs tors. theta energy: -111.074 Dist. restrs. and SS energy: 0.889 (S_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: 332 Temperature: 1.200000 Total energy: -1182.019615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.019615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.224060 (E_RNA) where: Base-Base interactions energy: -831.055 where: short stacking energy: -339.337 Base-Backbone interact. energy: -1.457 local terms energy: -350.712116 where: bonds (distance) C4'-P energy: -71.520 bonds (distance) P-C4' energy: -67.234 flat angles C4'-P-C4' energy: -69.255 flat angles P-C4'-P energy: -47.450 tors. eta vs tors. theta energy: -95.253 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1139.983854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.983854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.180861 (E_RNA) where: Base-Base interactions energy: -806.555 where: short stacking energy: -339.938 Base-Backbone interact. energy: 2.288 local terms energy: -336.914150 where: bonds (distance) C4'-P energy: -67.078 bonds (distance) P-C4' energy: -63.918 flat angles C4'-P-C4' energy: -68.855 flat angles P-C4'-P energy: -42.656 tors. eta vs tors. theta energy: -94.408 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -994.454566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.454566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.156715 (E_RNA) where: Base-Base interactions energy: -707.256 where: short stacking energy: -291.093 Base-Backbone interact. energy: 1.596 local terms energy: -292.496980 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -66.250 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -48.013 tors. eta vs tors. theta energy: -76.636 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -843.058814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.058814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.287528 (E_RNA) where: Base-Base interactions energy: -571.313 where: short stacking energy: -250.969 Base-Backbone interact. energy: 0.077 local terms energy: -289.052002 where: bonds (distance) C4'-P energy: -52.958 bonds (distance) P-C4' energy: -62.265 flat angles C4'-P-C4' energy: -61.501 flat angles P-C4'-P energy: -46.143 tors. eta vs tors. theta energy: -66.184 Dist. restrs. and SS energy: 17.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1440.195045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.195045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.609239 (E_RNA) where: Base-Base interactions energy: -1013.417 where: short stacking energy: -432.954 Base-Backbone interact. energy: -1.526 local terms energy: -425.666522 where: bonds (distance) C4'-P energy: -74.998 bonds (distance) P-C4' energy: -71.810 flat angles C4'-P-C4' energy: -85.717 flat angles P-C4'-P energy: -64.262 tors. eta vs tors. theta energy: -128.879 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. 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: -1428.874834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.874834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.540355 (E_RNA) where: Base-Base interactions energy: -1002.587 where: short stacking energy: -436.877 Base-Backbone interact. energy: -1.048 local terms energy: -425.905293 where: bonds (distance) C4'-P energy: -72.043 bonds (distance) P-C4' energy: -70.423 flat angles C4'-P-C4' energy: -94.470 flat angles P-C4'-P energy: -64.854 tors. eta vs tors. theta energy: -124.116 Dist. restrs. and SS energy: 0.666 (S_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: 333 Temperature: 1.000000 Total energy: -1362.465072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.465072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.207562 (E_RNA) where: Base-Base interactions energy: -966.895 where: short stacking energy: -401.856 Base-Backbone interact. energy: 0.528 local terms energy: -396.840901 where: bonds (distance) C4'-P energy: -56.537 bonds (distance) P-C4' energy: -81.885 flat angles C4'-P-C4' energy: -86.984 flat angles P-C4'-P energy: -59.054 tors. eta vs tors. theta energy: -112.381 Dist. restrs. and SS energy: 0.742 (S_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: 333 Temperature: 1.050000 Total energy: -1336.092145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.092145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.597018 (E_RNA) where: Base-Base interactions energy: -938.931 where: short stacking energy: -417.960 Base-Backbone interact. energy: -2.344 local terms energy: -395.321793 where: bonds (distance) C4'-P energy: -63.192 bonds (distance) P-C4' energy: -73.330 flat angles C4'-P-C4' energy: -86.013 flat angles P-C4'-P energy: -50.375 tors. eta vs tors. theta energy: -122.411 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1276.728047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.728047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.563222 (E_RNA) where: Base-Base interactions energy: -922.745 where: short stacking energy: -386.393 Base-Backbone interact. energy: 1.079 local terms energy: -355.896545 where: bonds (distance) C4'-P energy: -69.392 bonds (distance) P-C4' energy: -56.741 flat angles C4'-P-C4' energy: -74.326 flat angles P-C4'-P energy: -46.221 tors. eta vs tors. theta energy: -109.216 Dist. restrs. and SS energy: 0.835 (S_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: 333 Temperature: 1.150000 Total energy: -1248.994586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.994586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.659660 (E_RNA) where: Base-Base interactions energy: -892.782 where: short stacking energy: -379.864 Base-Backbone interact. energy: 1.571 local terms energy: -358.448595 where: bonds (distance) C4'-P energy: -64.104 bonds (distance) P-C4' energy: -64.812 flat angles C4'-P-C4' energy: -77.376 flat angles P-C4'-P energy: -49.476 tors. eta vs tors. theta energy: -102.681 Dist. restrs. and SS energy: 0.665 (S_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: -1222.103464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.103464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.709540 (E_RNA) where: Base-Base interactions energy: -864.124 where: short stacking energy: -366.627 Base-Backbone interact. energy: 1.304 local terms energy: -360.889892 where: bonds (distance) C4'-P energy: -75.609 bonds (distance) P-C4' energy: -69.341 flat angles C4'-P-C4' energy: -72.623 flat angles P-C4'-P energy: -49.307 tors. eta vs tors. theta energy: -94.009 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1133.092053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.092053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.774089 (E_RNA) where: Base-Base interactions energy: -799.838 where: short stacking energy: -320.807 Base-Backbone interact. energy: 0.217 local terms energy: -334.153008 where: bonds (distance) C4'-P energy: -67.453 bonds (distance) P-C4' energy: -73.444 flat angles C4'-P-C4' energy: -70.580 flat angles P-C4'-P energy: -42.314 tors. eta vs tors. theta energy: -80.362 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. 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: -956.198288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.198288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.930558 (E_RNA) where: Base-Base interactions energy: -681.469 where: short stacking energy: -275.707 Base-Backbone interact. energy: -1.726 local terms energy: -274.736018 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -65.090 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -65.780 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -817.066458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.066458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.049147 (E_RNA) where: Base-Base interactions energy: -577.544 where: short stacking energy: -249.384 Base-Backbone interact. energy: -0.695 local terms energy: -258.809693 where: bonds (distance) C4'-P energy: -59.952 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -63.760 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -54.148 Dist. restrs. and SS energy: 19.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1451.982139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.982139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.354344 (E_RNA) where: Base-Base interactions energy: -1028.730 where: short stacking energy: -438.420 Base-Backbone interact. energy: -0.430 local terms energy: -423.194262 where: bonds (distance) C4'-P energy: -75.319 bonds (distance) P-C4' energy: -70.477 flat angles C4'-P-C4' energy: -87.302 flat angles P-C4'-P energy: -60.824 tors. eta vs tors. theta energy: -129.272 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. 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: -1441.048703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.048703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.327669 (E_RNA) where: Base-Base interactions energy: -1035.655 where: short stacking energy: -444.807 Base-Backbone interact. energy: -0.796 local terms energy: -404.877143 where: bonds (distance) C4'-P energy: -60.614 bonds (distance) P-C4' energy: -67.425 flat angles C4'-P-C4' energy: -86.903 flat angles P-C4'-P energy: -57.906 tors. eta vs tors. theta energy: -132.029 Dist. restrs. and SS energy: 0.279 (S_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: 334 Temperature: 1.000000 Total energy: -1365.910015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.910015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.359050 (E_RNA) where: Base-Base interactions energy: -961.247 where: short stacking energy: -400.394 Base-Backbone interact. energy: 0.691 local terms energy: -405.803058 where: bonds (distance) C4'-P energy: -67.948 bonds (distance) P-C4' energy: -77.375 flat angles C4'-P-C4' energy: -86.304 flat angles P-C4'-P energy: -53.532 tors. eta vs tors. theta energy: -120.643 Dist. restrs. and SS energy: 0.449 (S_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: 334 Temperature: 1.050000 Total energy: -1363.303437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.303437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.924363 (E_RNA) where: Base-Base interactions energy: -965.962 where: short stacking energy: -418.256 Base-Backbone interact. energy: -1.920 local terms energy: -396.042418 where: bonds (distance) C4'-P energy: -64.465 bonds (distance) P-C4' energy: -67.876 flat angles C4'-P-C4' energy: -87.683 flat angles P-C4'-P energy: -56.842 tors. eta vs tors. theta energy: -119.177 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1302.818744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.818744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.098095 (E_RNA) where: Base-Base interactions energy: -918.331 where: short stacking energy: -401.224 Base-Backbone interact. energy: -1.045 local terms energy: -383.721558 where: bonds (distance) C4'-P energy: -78.713 bonds (distance) P-C4' energy: -71.751 flat angles C4'-P-C4' energy: -71.156 flat angles P-C4'-P energy: -47.778 tors. eta vs tors. theta energy: -114.324 Dist. restrs. and SS energy: 0.279 (S_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: 334 Temperature: 1.150000 Total energy: -1253.538815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.538815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.820986 (E_RNA) where: Base-Base interactions energy: -874.238 where: short stacking energy: -375.502 Base-Backbone interact. energy: -0.378 local terms energy: -380.204936 where: bonds (distance) C4'-P energy: -70.469 bonds (distance) P-C4' energy: -66.865 flat angles C4'-P-C4' energy: -75.210 flat angles P-C4'-P energy: -58.651 tors. eta vs tors. theta energy: -109.009 Dist. restrs. and SS energy: 1.282 (S_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: -1217.102133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.102133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.358200 (E_RNA) where: Base-Base interactions energy: -894.259 where: short stacking energy: -372.111 Base-Backbone interact. energy: -2.083 local terms energy: -322.016908 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -66.881 flat angles P-C4'-P energy: -45.573 tors. eta vs tors. theta energy: -107.156 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1174.768458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.768458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.771319 (E_RNA) where: Base-Base interactions energy: -821.568 where: short stacking energy: -343.340 Base-Backbone interact. energy: 0.263 local terms energy: -355.466038 where: bonds (distance) C4'-P energy: -64.802 bonds (distance) P-C4' energy: -68.717 flat angles C4'-P-C4' energy: -76.035 flat angles P-C4'-P energy: -43.221 tors. eta vs tors. theta energy: -102.691 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -968.942105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.942105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.669670 (E_RNA) where: Base-Base interactions energy: -706.987 where: short stacking energy: -286.614 Base-Backbone interact. energy: 4.651 local terms energy: -271.333469 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -54.376 flat angles C4'-P-C4' energy: -64.621 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -61.782 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -885.538832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.538832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.926667 (E_RNA) where: Base-Base interactions energy: -636.002 where: short stacking energy: -268.776 Base-Backbone interact. energy: -0.596 local terms energy: -266.329116 where: bonds (distance) C4'-P energy: -55.257 bonds (distance) P-C4' energy: -62.097 flat angles C4'-P-C4' energy: -57.227 flat angles P-C4'-P energy: -40.949 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 17.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1437.671631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.671631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.063519 (E_RNA) where: Base-Base interactions energy: -1000.158 where: short stacking energy: -443.015 Base-Backbone interact. energy: 0.371 local terms energy: -438.277457 where: bonds (distance) C4'-P energy: -73.740 bonds (distance) P-C4' energy: -79.298 flat angles C4'-P-C4' energy: -88.941 flat angles P-C4'-P energy: -68.734 tors. eta vs tors. theta energy: -127.564 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1448.770976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.770976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.749322 (E_RNA) where: Base-Base interactions energy: -1029.022 where: short stacking energy: -449.321 Base-Backbone interact. energy: 0.106 local terms energy: -420.832879 where: bonds (distance) C4'-P energy: -67.749 bonds (distance) P-C4' energy: -65.225 flat angles C4'-P-C4' energy: -94.662 flat angles P-C4'-P energy: -65.869 tors. eta vs tors. theta energy: -127.328 Dist. restrs. and SS energy: 0.978 (S_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: 335 Temperature: 1.000000 Total energy: -1369.289465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.289465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.159477 (E_RNA) where: Base-Base interactions energy: -958.011 where: short stacking energy: -390.045 Base-Backbone interact. energy: -1.625 local terms energy: -410.523574 where: bonds (distance) C4'-P energy: -81.440 bonds (distance) P-C4' energy: -68.825 flat angles C4'-P-C4' energy: -93.705 flat angles P-C4'-P energy: -55.556 tors. eta vs tors. theta energy: -110.997 Dist. restrs. and SS energy: 0.870 (S_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: 335 Temperature: 1.050000 Total energy: -1354.898472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.898472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.446330 (E_RNA) where: Base-Base interactions energy: -956.208 where: short stacking energy: -398.146 Base-Backbone interact. energy: -0.648 local terms energy: -398.590211 where: bonds (distance) C4'-P energy: -63.526 bonds (distance) P-C4' energy: -73.355 flat angles C4'-P-C4' energy: -90.054 flat angles P-C4'-P energy: -57.204 tors. eta vs tors. theta energy: -114.451 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1322.970307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.970307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.930282 (E_RNA) where: Base-Base interactions energy: -938.988 where: short stacking energy: -395.075 Base-Backbone interact. energy: -1.634 local terms energy: -383.308772 where: bonds (distance) C4'-P energy: -63.697 bonds (distance) P-C4' energy: -67.652 flat angles C4'-P-C4' energy: -81.248 flat angles P-C4'-P energy: -50.481 tors. eta vs tors. theta energy: -120.231 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1276.160202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.160202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.275708 (E_RNA) where: Base-Base interactions energy: -902.405 where: short stacking energy: -391.133 Base-Backbone interact. energy: 1.725 local terms energy: -376.595682 where: bonds (distance) C4'-P energy: -62.456 bonds (distance) P-C4' energy: -68.818 flat angles C4'-P-C4' energy: -78.904 flat angles P-C4'-P energy: -51.312 tors. eta vs tors. theta energy: -115.106 Dist. restrs. and SS energy: 1.116 (S_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: 335 Temperature: 1.200000 Total energy: -1260.394393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.394393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.065409 (E_RNA) where: Base-Base interactions energy: -891.991 where: short stacking energy: -383.226 Base-Backbone interact. energy: -0.844 local terms energy: -368.229756 where: bonds (distance) C4'-P energy: -64.898 bonds (distance) P-C4' energy: -64.294 flat angles C4'-P-C4' energy: -82.909 flat angles P-C4'-P energy: -47.131 tors. eta vs tors. theta energy: -108.997 Dist. restrs. and SS energy: 0.671 (S_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: 335 Temperature: 1.250000 Total energy: -1018.676344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.676344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.647225 (E_RNA) where: Base-Base interactions energy: -707.684 where: short stacking energy: -296.629 Base-Backbone interact. energy: 0.341 local terms energy: -313.303773 where: bonds (distance) C4'-P energy: -61.774 bonds (distance) P-C4' energy: -61.510 flat angles C4'-P-C4' energy: -67.648 flat angles P-C4'-P energy: -43.675 tors. eta vs tors. theta energy: -78.696 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1075.907141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.907141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.708990 (E_RNA) where: Base-Base interactions energy: -758.227 where: short stacking energy: -295.187 Base-Backbone interact. energy: -1.407 local terms energy: -317.075046 where: bonds (distance) C4'-P energy: -64.215 bonds (distance) P-C4' energy: -71.860 flat angles C4'-P-C4' energy: -65.826 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -75.655 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -905.620135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.620135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.522843 (E_RNA) where: Base-Base interactions energy: -648.193 where: short stacking energy: -257.130 Base-Backbone interact. energy: -1.056 local terms energy: -272.273108 where: bonds (distance) C4'-P energy: -55.208 bonds (distance) P-C4' energy: -57.841 flat angles C4'-P-C4' energy: -59.245 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -60.314 Dist. restrs. and SS energy: 15.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1468.813655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.813655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.338759 (E_RNA) where: Base-Base interactions energy: -1038.669 where: short stacking energy: -450.697 Base-Backbone interact. energy: 0.788 local terms energy: -431.457801 where: bonds (distance) C4'-P energy: -67.198 bonds (distance) P-C4' energy: -75.881 flat angles C4'-P-C4' energy: -95.230 flat angles P-C4'-P energy: -63.043 tors. eta vs tors. theta energy: -130.105 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1417.894905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.894905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.732315 (E_RNA) where: Base-Base interactions energy: -996.201 where: short stacking energy: -427.213 Base-Backbone interact. energy: -0.636 local terms energy: -421.895566 where: bonds (distance) C4'-P energy: -64.810 bonds (distance) P-C4' energy: -79.002 flat angles C4'-P-C4' energy: -83.115 flat angles P-C4'-P energy: -59.956 tors. eta vs tors. theta energy: -135.013 Dist. restrs. and SS energy: 0.837 (S_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: 336 Temperature: 1.000000 Total energy: -1375.949961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.949961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.360515 (E_RNA) where: Base-Base interactions energy: -984.724 where: short stacking energy: -429.886 Base-Backbone interact. energy: 0.607 local terms energy: -392.243154 where: bonds (distance) C4'-P energy: -68.492 bonds (distance) P-C4' energy: -70.807 flat angles C4'-P-C4' energy: -85.378 flat angles P-C4'-P energy: -53.092 tors. eta vs tors. theta energy: -114.474 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1320.926360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.926360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.277913 (E_RNA) where: Base-Base interactions energy: -953.771 where: short stacking energy: -389.585 Base-Backbone interact. energy: -3.431 local terms energy: -364.075784 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -66.738 flat angles C4'-P-C4' energy: -74.901 flat angles P-C4'-P energy: -54.443 tors. eta vs tors. theta energy: -114.851 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1308.002997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.002997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.228262 (E_RNA) where: Base-Base interactions energy: -927.296 where: short stacking energy: -392.025 Base-Backbone interact. energy: 4.484 local terms energy: -385.415943 where: bonds (distance) C4'-P energy: -68.137 bonds (distance) P-C4' energy: -67.459 flat angles C4'-P-C4' energy: -83.349 flat angles P-C4'-P energy: -50.995 tors. eta vs tors. theta energy: -115.476 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1229.257702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.257702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.944145 (E_RNA) where: Base-Base interactions energy: -863.783 where: short stacking energy: -369.379 Base-Backbone interact. energy: -1.274 local terms energy: -365.887333 where: bonds (distance) C4'-P energy: -70.685 bonds (distance) P-C4' energy: -71.798 flat angles C4'-P-C4' energy: -75.328 flat angles P-C4'-P energy: -44.675 tors. eta vs tors. theta energy: -103.402 Dist. restrs. and SS energy: 1.686 (S_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: 336 Temperature: 1.200000 Total energy: -1244.504862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.504862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.520698 (E_RNA) where: Base-Base interactions energy: -867.644 where: short stacking energy: -357.922 Base-Backbone interact. energy: -0.796 local terms energy: -377.080666 where: bonds (distance) C4'-P energy: -67.190 bonds (distance) P-C4' energy: -72.420 flat angles C4'-P-C4' energy: -77.708 flat angles P-C4'-P energy: -51.736 tors. eta vs tors. theta energy: -108.025 Dist. restrs. and SS energy: 1.016 (S_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: 336 Temperature: 1.250000 Total energy: -991.000256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.000256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.219137 (E_RNA) where: Base-Base interactions energy: -680.229 where: short stacking energy: -275.081 Base-Backbone interact. energy: -2.865 local terms energy: -309.125706 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -68.763 flat angles C4'-P-C4' energy: -75.218 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -75.605 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1070.424400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.424400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.257169 (E_RNA) where: Base-Base interactions energy: -732.335 where: short stacking energy: -298.103 Base-Backbone interact. energy: -1.398 local terms energy: -337.523884 where: bonds (distance) C4'-P energy: -69.291 bonds (distance) P-C4' energy: -63.543 flat angles C4'-P-C4' energy: -71.187 flat angles P-C4'-P energy: -51.880 tors. eta vs tors. theta energy: -81.623 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -858.191974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.191974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.733846 (E_RNA) where: Base-Base interactions energy: -590.760 where: short stacking energy: -255.959 Base-Backbone interact. energy: 0.256 local terms energy: -277.229641 where: bonds (distance) C4'-P energy: -63.125 bonds (distance) P-C4' energy: -55.217 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -42.869 tors. eta vs tors. theta energy: -55.836 Dist. restrs. and SS energy: 9.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1475.318520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.318520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.804805 (E_RNA) where: Base-Base interactions energy: -1033.097 where: short stacking energy: -450.344 Base-Backbone interact. energy: 0.089 local terms energy: -442.796919 where: bonds (distance) C4'-P energy: -80.198 bonds (distance) P-C4' energy: -76.008 flat angles C4'-P-C4' energy: -90.600 flat angles P-C4'-P energy: -64.915 tors. eta vs tors. theta energy: -131.077 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1451.117387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.117387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.604029 (E_RNA) where: Base-Base interactions energy: -1026.662 where: short stacking energy: -437.903 Base-Backbone interact. energy: 0.118 local terms energy: -425.060167 where: bonds (distance) C4'-P energy: -71.401 bonds (distance) P-C4' energy: -83.349 flat angles C4'-P-C4' energy: -76.603 flat angles P-C4'-P energy: -65.648 tors. eta vs tors. theta energy: -128.060 Dist. restrs. and SS energy: 0.487 (S_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: 337 Temperature: 1.000000 Total energy: -1350.477415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.477415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.115250 (E_RNA) where: Base-Base interactions energy: -947.600 where: short stacking energy: -416.788 Base-Backbone interact. energy: 0.154 local terms energy: -403.669228 where: bonds (distance) C4'-P energy: -62.805 bonds (distance) P-C4' energy: -82.023 flat angles C4'-P-C4' energy: -81.066 flat angles P-C4'-P energy: -59.276 tors. eta vs tors. theta energy: -118.500 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1343.950391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.950391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.783293 (E_RNA) where: Base-Base interactions energy: -950.084 where: short stacking energy: -401.316 Base-Backbone interact. energy: 0.426 local terms energy: -395.125190 where: bonds (distance) C4'-P energy: -81.550 bonds (distance) P-C4' energy: -73.001 flat angles C4'-P-C4' energy: -73.013 flat angles P-C4'-P energy: -54.828 tors. eta vs tors. theta energy: -112.733 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1327.920942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.920942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.975328 (E_RNA) where: Base-Base interactions energy: -949.763 where: short stacking energy: -411.222 Base-Backbone interact. energy: 1.411 local terms energy: -380.623369 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -72.442 flat angles C4'-P-C4' energy: -76.630 flat angles P-C4'-P energy: -55.043 tors. eta vs tors. theta energy: -119.649 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1259.183181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.183181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.285369 (E_RNA) where: Base-Base interactions energy: -886.600 where: short stacking energy: -367.780 Base-Backbone interact. energy: 0.503 local terms energy: -374.188398 where: bonds (distance) C4'-P energy: -72.474 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -78.842 flat angles P-C4'-P energy: -63.550 tors. eta vs tors. theta energy: -104.211 Dist. restrs. and SS energy: 1.102 (S_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: 337 Temperature: 1.200000 Total energy: -1240.422918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.422918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.093132 (E_RNA) where: Base-Base interactions energy: -891.382 where: short stacking energy: -379.463 Base-Backbone interact. energy: -1.754 local terms energy: -347.956702 where: bonds (distance) C4'-P energy: -60.138 bonds (distance) P-C4' energy: -55.164 flat angles C4'-P-C4' energy: -81.287 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -112.283 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1103.581898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.581898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.835935 (E_RNA) where: Base-Base interactions energy: -782.582 where: short stacking energy: -311.639 Base-Backbone interact. energy: -1.219 local terms energy: -321.034354 where: bonds (distance) C4'-P energy: -61.170 bonds (distance) P-C4' energy: -75.167 flat angles C4'-P-C4' energy: -68.518 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -80.692 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -965.210475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.210475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.558464 (E_RNA) where: Base-Base interactions energy: -647.992 where: short stacking energy: -261.479 Base-Backbone interact. energy: -0.601 local terms energy: -318.964873 where: bonds (distance) C4'-P energy: -64.876 bonds (distance) P-C4' energy: -65.206 flat angles C4'-P-C4' energy: -68.868 flat angles P-C4'-P energy: -54.830 tors. eta vs tors. theta energy: -65.185 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -862.525764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.525764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.304727 (E_RNA) where: Base-Base interactions energy: -601.339 where: short stacking energy: -252.364 Base-Backbone interact. energy: -2.450 local terms energy: -266.515848 where: bonds (distance) C4'-P energy: -55.173 bonds (distance) P-C4' energy: -58.016 flat angles C4'-P-C4' energy: -72.986 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 7.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1467.564820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.564820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.794267 (E_RNA) where: Base-Base interactions energy: -1038.869 where: short stacking energy: -437.771 Base-Backbone interact. energy: 0.393 local terms energy: -429.318374 where: bonds (distance) C4'-P energy: -70.449 bonds (distance) P-C4' energy: -85.060 flat angles C4'-P-C4' energy: -85.904 flat angles P-C4'-P energy: -64.323 tors. eta vs tors. theta energy: -123.582 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1419.076079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.076079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.653687 (E_RNA) where: Base-Base interactions energy: -1013.772 where: short stacking energy: -433.238 Base-Backbone interact. energy: 3.155 local terms energy: -409.036660 where: bonds (distance) C4'-P energy: -70.847 bonds (distance) P-C4' energy: -72.494 flat angles C4'-P-C4' energy: -82.782 flat angles P-C4'-P energy: -55.514 tors. eta vs tors. theta energy: -127.400 Dist. restrs. and SS energy: 0.578 (S_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: 338 Temperature: 1.000000 Total energy: -1365.651441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.651441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.354831 (E_RNA) where: Base-Base interactions energy: -962.873 where: short stacking energy: -414.426 Base-Backbone interact. energy: -2.962 local terms energy: -400.519440 where: bonds (distance) C4'-P energy: -67.492 bonds (distance) P-C4' energy: -72.058 flat angles C4'-P-C4' energy: -84.581 flat angles P-C4'-P energy: -51.739 tors. eta vs tors. theta energy: -124.650 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1315.367165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.367165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.894919 (E_RNA) where: Base-Base interactions energy: -909.769 where: short stacking energy: -409.729 Base-Backbone interact. energy: -1.535 local terms energy: -404.590269 where: bonds (distance) C4'-P energy: -71.332 bonds (distance) P-C4' energy: -78.041 flat angles C4'-P-C4' energy: -84.972 flat angles P-C4'-P energy: -48.562 tors. eta vs tors. theta energy: -121.683 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1311.118454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.118454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.470779 (E_RNA) where: Base-Base interactions energy: -924.528 where: short stacking energy: -397.091 Base-Backbone interact. energy: 0.635 local terms energy: -388.577792 where: bonds (distance) C4'-P energy: -62.892 bonds (distance) P-C4' energy: -74.054 flat angles C4'-P-C4' energy: -71.050 flat angles P-C4'-P energy: -60.478 tors. eta vs tors. theta energy: -120.105 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1257.233751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.233751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.433171 (E_RNA) where: Base-Base interactions energy: -896.377 where: short stacking energy: -393.081 Base-Backbone interact. energy: -1.529 local terms energy: -363.526822 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -62.759 flat angles C4'-P-C4' energy: -83.855 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -110.628 Dist. restrs. and SS energy: 4.199 (S_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: 338 Temperature: 1.200000 Total energy: -1258.574001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.574001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.494434 (E_RNA) where: Base-Base interactions energy: -885.128 where: short stacking energy: -383.304 Base-Backbone interact. energy: -2.180 local terms energy: -372.186064 where: bonds (distance) C4'-P energy: -68.645 bonds (distance) P-C4' energy: -61.292 flat angles C4'-P-C4' energy: -73.154 flat angles P-C4'-P energy: -56.471 tors. eta vs tors. theta energy: -112.623 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1131.500536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.500536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.061263 (E_RNA) where: Base-Base interactions energy: -815.507 where: short stacking energy: -333.408 Base-Backbone interact. energy: -0.755 local terms energy: -315.798952 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -65.194 flat angles C4'-P-C4' energy: -73.522 flat angles P-C4'-P energy: -46.526 tors. eta vs tors. theta energy: -77.776 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -969.195067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.195067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.055838 (E_RNA) where: Base-Base interactions energy: -679.340 where: short stacking energy: -292.968 Base-Backbone interact. energy: -1.274 local terms energy: -290.442406 where: bonds (distance) C4'-P energy: -57.602 bonds (distance) P-C4' energy: -63.143 flat angles C4'-P-C4' energy: -64.194 flat angles P-C4'-P energy: -37.903 tors. eta vs tors. theta energy: -67.601 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -886.948682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.948682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.602744 (E_RNA) where: Base-Base interactions energy: -620.505 where: short stacking energy: -266.413 Base-Backbone interact. energy: -4.199 local terms energy: -273.898637 where: bonds (distance) C4'-P energy: -59.030 bonds (distance) P-C4' energy: -62.351 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -59.907 Dist. restrs. and SS energy: 11.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1469.007347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.007347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.141824 (E_RNA) where: Base-Base interactions energy: -1032.713 where: short stacking energy: -450.125 Base-Backbone interact. energy: 0.678 local terms energy: -437.107445 where: bonds (distance) C4'-P energy: -80.371 bonds (distance) P-C4' energy: -78.930 flat angles C4'-P-C4' energy: -90.382 flat angles P-C4'-P energy: -58.853 tors. eta vs tors. theta energy: -128.572 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1415.151517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.151517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.529877 (E_RNA) where: Base-Base interactions energy: -1011.336 where: short stacking energy: -434.596 Base-Backbone interact. energy: 0.324 local terms energy: -404.518565 where: bonds (distance) C4'-P energy: -65.459 bonds (distance) P-C4' energy: -77.178 flat angles C4'-P-C4' energy: -81.102 flat angles P-C4'-P energy: -55.702 tors. eta vs tors. theta energy: -125.078 Dist. restrs. and SS energy: 0.378 (S_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: 339 Temperature: 1.000000 Total energy: -1387.934367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.934367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.522553 (E_RNA) where: Base-Base interactions energy: -967.842 where: short stacking energy: -421.842 Base-Backbone interact. energy: -1.378 local terms energy: -419.302302 where: bonds (distance) C4'-P energy: -78.652 bonds (distance) P-C4' energy: -78.481 flat angles C4'-P-C4' energy: -84.187 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -128.429 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1311.015407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.015407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.392820 (E_RNA) where: Base-Base interactions energy: -915.203 where: short stacking energy: -399.734 Base-Backbone interact. energy: -0.522 local terms energy: -395.667761 where: bonds (distance) C4'-P energy: -67.738 bonds (distance) P-C4' energy: -70.027 flat angles C4'-P-C4' energy: -86.673 flat angles P-C4'-P energy: -57.302 tors. eta vs tors. theta energy: -113.927 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1297.174416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.174416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.714658 (E_RNA) where: Base-Base interactions energy: -920.302 where: short stacking energy: -399.749 Base-Backbone interact. energy: -1.532 local terms energy: -375.881385 where: bonds (distance) C4'-P energy: -61.549 bonds (distance) P-C4' energy: -72.770 flat angles C4'-P-C4' energy: -77.596 flat angles P-C4'-P energy: -43.859 tors. eta vs tors. theta energy: -120.106 Dist. restrs. and SS energy: 0.540 (S_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: 339 Temperature: 1.150000 Total energy: -1279.618374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.618374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.664700 (E_RNA) where: Base-Base interactions energy: -897.618 where: short stacking energy: -399.376 Base-Backbone interact. energy: -2.034 local terms energy: -381.012967 where: bonds (distance) C4'-P energy: -66.390 bonds (distance) P-C4' energy: -67.192 flat angles C4'-P-C4' energy: -75.000 flat angles P-C4'-P energy: -57.312 tors. eta vs tors. theta energy: -115.118 Dist. restrs. and SS energy: 1.046 (S_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: -1199.329696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.329696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.095773 (E_RNA) where: Base-Base interactions energy: -849.156 where: short stacking energy: -374.467 Base-Backbone interact. energy: -0.981 local terms energy: -352.958743 where: bonds (distance) C4'-P energy: -64.109 bonds (distance) P-C4' energy: -64.171 flat angles C4'-P-C4' energy: -69.831 flat angles P-C4'-P energy: -45.493 tors. eta vs tors. theta energy: -109.354 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1158.614467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.614467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.768723 (E_RNA) where: Base-Base interactions energy: -809.897 where: short stacking energy: -330.040 Base-Backbone interact. energy: 1.001 local terms energy: -350.872919 where: bonds (distance) C4'-P energy: -66.434 bonds (distance) P-C4' energy: -67.662 flat angles C4'-P-C4' energy: -78.501 flat angles P-C4'-P energy: -51.204 tors. eta vs tors. theta energy: -87.072 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -960.335768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.335768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.139684 (E_RNA) where: Base-Base interactions energy: -661.320 where: short stacking energy: -274.826 Base-Backbone interact. energy: -1.998 local terms energy: -299.821416 where: bonds (distance) C4'-P energy: -55.194 bonds (distance) P-C4' energy: -72.592 flat angles C4'-P-C4' energy: -60.977 flat angles P-C4'-P energy: -47.134 tors. eta vs tors. theta energy: -63.924 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -878.425371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.425371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.194768 (E_RNA) where: Base-Base interactions energy: -611.283 where: short stacking energy: -246.828 Base-Backbone interact. energy: -3.468 local terms energy: -275.443505 where: bonds (distance) C4'-P energy: -64.926 bonds (distance) P-C4' energy: -70.960 flat angles C4'-P-C4' energy: -56.852 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 11.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1439.406363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.406363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.956296 (E_RNA) where: Base-Base interactions energy: -1013.447 where: short stacking energy: -437.904 Base-Backbone interact. energy: -0.744 local terms energy: -425.764513 where: bonds (distance) C4'-P energy: -79.560 bonds (distance) P-C4' energy: -83.128 flat angles C4'-P-C4' energy: -80.331 flat angles P-C4'-P energy: -58.572 tors. eta vs tors. theta energy: -124.174 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1415.298242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.298242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.092697 (E_RNA) where: Base-Base interactions energy: -993.711 where: short stacking energy: -436.929 Base-Backbone interact. energy: -2.503 local terms energy: -419.878917 where: bonds (distance) C4'-P energy: -75.253 bonds (distance) P-C4' energy: -61.751 flat angles C4'-P-C4' energy: -95.238 flat angles P-C4'-P energy: -65.299 tors. eta vs tors. theta energy: -122.337 Dist. restrs. and SS energy: 0.794 (S_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: 340 Temperature: 1.000000 Total energy: -1380.293796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.293796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.734331 (E_RNA) where: Base-Base interactions energy: -966.012 where: short stacking energy: -402.122 Base-Backbone interact. energy: -1.259 local terms energy: -413.462926 where: bonds (distance) C4'-P energy: -72.270 bonds (distance) P-C4' energy: -71.079 flat angles C4'-P-C4' energy: -80.429 flat angles P-C4'-P energy: -71.990 tors. eta vs tors. theta energy: -117.694 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1323.818684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.818684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.196671 (E_RNA) where: Base-Base interactions energy: -936.914 where: short stacking energy: -393.801 Base-Backbone interact. energy: -3.952 local terms energy: -384.331041 where: bonds (distance) C4'-P energy: -62.254 bonds (distance) P-C4' energy: -77.611 flat angles C4'-P-C4' energy: -79.906 flat angles P-C4'-P energy: -50.391 tors. eta vs tors. theta energy: -114.168 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1307.972893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.972893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.646428 (E_RNA) where: Base-Base interactions energy: -912.977 where: short stacking energy: -388.826 Base-Backbone interact. energy: -1.554 local terms energy: -394.115618 where: bonds (distance) C4'-P energy: -74.135 bonds (distance) P-C4' energy: -58.704 flat angles C4'-P-C4' energy: -92.125 flat angles P-C4'-P energy: -56.458 tors. eta vs tors. theta energy: -112.693 Dist. restrs. and SS energy: 0.674 (S_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: 340 Temperature: 1.150000 Total energy: -1225.553746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.553746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.767928 (E_RNA) where: Base-Base interactions energy: -876.177 where: short stacking energy: -358.775 Base-Backbone interact. energy: -1.211 local terms energy: -348.379164 where: bonds (distance) C4'-P energy: -63.078 bonds (distance) P-C4' energy: -60.827 flat angles C4'-P-C4' energy: -69.885 flat angles P-C4'-P energy: -52.787 tors. eta vs tors. theta energy: -101.801 Dist. restrs. and SS energy: 0.214 (S_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: -1225.725939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.725939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.438180 (E_RNA) where: Base-Base interactions energy: -857.182 where: short stacking energy: -361.348 Base-Backbone interact. energy: -1.058 local terms energy: -368.198277 where: bonds (distance) C4'-P energy: -57.209 bonds (distance) P-C4' energy: -75.246 flat angles C4'-P-C4' energy: -73.407 flat angles P-C4'-P energy: -51.308 tors. eta vs tors. theta energy: -111.028 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1140.707212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.707212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.958840 (E_RNA) where: Base-Base interactions energy: -830.766 where: short stacking energy: -340.859 Base-Backbone interact. energy: -1.624 local terms energy: -313.568882 where: bonds (distance) C4'-P energy: -63.204 bonds (distance) P-C4' energy: -63.844 flat angles C4'-P-C4' energy: -71.044 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -80.659 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -983.355566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.355566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.033369 (E_RNA) where: Base-Base interactions energy: -683.970 where: short stacking energy: -276.557 Base-Backbone interact. energy: -1.336 local terms energy: -299.727429 where: bonds (distance) C4'-P energy: -55.877 bonds (distance) P-C4' energy: -53.399 flat angles C4'-P-C4' energy: -66.766 flat angles P-C4'-P energy: -50.706 tors. eta vs tors. theta energy: -72.978 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -869.667649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.667649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.104938 (E_RNA) where: Base-Base interactions energy: -608.815 where: short stacking energy: -252.050 Base-Backbone interact. energy: 0.602 local terms energy: -269.891975 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -60.561 flat angles C4'-P-C4' energy: -68.278 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -64.009 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1445.724619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.724619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.072031 (E_RNA) where: Base-Base interactions energy: -1012.078 where: short stacking energy: -424.068 Base-Backbone interact. energy: 0.855 local terms energy: -434.849009 where: bonds (distance) C4'-P energy: -80.652 bonds (distance) P-C4' energy: -77.924 flat angles C4'-P-C4' energy: -92.145 flat angles P-C4'-P energy: -59.224 tors. eta vs tors. theta energy: -124.904 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1407.458107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.458107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.664039 (E_RNA) where: Base-Base interactions energy: -997.352 where: short stacking energy: -415.527 Base-Backbone interact. energy: 1.611 local terms energy: -411.922909 where: bonds (distance) C4'-P energy: -72.239 bonds (distance) P-C4' energy: -76.689 flat angles C4'-P-C4' energy: -85.372 flat angles P-C4'-P energy: -62.773 tors. eta vs tors. theta energy: -114.849 Dist. restrs. and SS energy: 0.206 (S_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: 341 Temperature: 1.000000 Total energy: -1376.658249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.658249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.921364 (E_RNA) where: Base-Base interactions energy: -977.623 where: short stacking energy: -421.783 Base-Backbone interact. energy: -1.542 local terms energy: -397.756801 where: bonds (distance) C4'-P energy: -70.583 bonds (distance) P-C4' energy: -68.548 flat angles C4'-P-C4' energy: -92.620 flat angles P-C4'-P energy: -46.861 tors. eta vs tors. theta energy: -119.145 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1322.895188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.895188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.889401 (E_RNA) where: Base-Base interactions energy: -949.036 where: short stacking energy: -398.039 Base-Backbone interact. energy: -0.886 local terms energy: -373.967160 where: bonds (distance) C4'-P energy: -66.286 bonds (distance) P-C4' energy: -72.003 flat angles C4'-P-C4' energy: -84.372 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -109.347 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1294.535686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.535686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.734595 (E_RNA) where: Base-Base interactions energy: -897.946 where: short stacking energy: -400.442 Base-Backbone interact. energy: 7.626 local terms energy: -406.415381 where: bonds (distance) C4'-P energy: -74.355 bonds (distance) P-C4' energy: -72.674 flat angles C4'-P-C4' energy: -83.058 flat angles P-C4'-P energy: -57.679 tors. eta vs tors. theta energy: -118.649 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. 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: -1282.374924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.374924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.763166 (E_RNA) where: Base-Base interactions energy: -913.599 where: short stacking energy: -414.203 Base-Backbone interact. energy: 2.136 local terms energy: -371.300496 where: bonds (distance) C4'-P energy: -58.527 bonds (distance) P-C4' energy: -69.113 flat angles C4'-P-C4' energy: -82.057 flat angles P-C4'-P energy: -48.339 tors. eta vs tors. theta energy: -113.264 Dist. restrs. and SS energy: 0.388 (S_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: 341 Temperature: 1.200000 Total energy: -1186.820977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.820977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.889284 (E_RNA) where: Base-Base interactions energy: -850.193 where: short stacking energy: -334.914 Base-Backbone interact. energy: -0.585 local terms energy: -337.110404 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -67.852 flat angles C4'-P-C4' energy: -80.943 flat angles P-C4'-P energy: -47.694 tors. eta vs tors. theta energy: -89.124 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1156.947048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.947048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.837701 (E_RNA) where: Base-Base interactions energy: -833.497 where: short stacking energy: -339.343 Base-Backbone interact. energy: -2.159 local terms energy: -322.181267 where: bonds (distance) C4'-P energy: -58.004 bonds (distance) P-C4' energy: -63.019 flat angles C4'-P-C4' energy: -77.682 flat angles P-C4'-P energy: -42.243 tors. eta vs tors. theta energy: -81.233 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -955.524446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.524446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.437084 (E_RNA) where: Base-Base interactions energy: -679.143 where: short stacking energy: -283.615 Base-Backbone interact. energy: -1.169 local terms energy: -278.124611 where: bonds (distance) C4'-P energy: -63.748 bonds (distance) P-C4' energy: -55.097 flat angles C4'-P-C4' energy: -57.523 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -74.015 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -839.896273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.896273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.911290 (E_RNA) where: Base-Base interactions energy: -576.066 where: short stacking energy: -247.741 Base-Backbone interact. energy: 3.733 local terms energy: -274.578431 where: bonds (distance) C4'-P energy: -59.388 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -71.895 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -57.452 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1447.543784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.543784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.876874 (E_RNA) where: Base-Base interactions energy: -1034.583 where: short stacking energy: -427.232 Base-Backbone interact. energy: -2.292 local terms energy: -411.001470 where: bonds (distance) C4'-P energy: -67.177 bonds (distance) P-C4' energy: -74.934 flat angles C4'-P-C4' energy: -80.232 flat angles P-C4'-P energy: -62.091 tors. eta vs tors. theta energy: -126.567 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. 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: -1403.541485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.541485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.876110 (E_RNA) where: Base-Base interactions energy: -977.208 where: short stacking energy: -411.373 Base-Backbone interact. energy: -1.530 local terms energy: -425.137541 where: bonds (distance) C4'-P energy: -80.880 bonds (distance) P-C4' energy: -76.371 flat angles C4'-P-C4' energy: -85.617 flat angles P-C4'-P energy: -58.402 tors. eta vs tors. theta energy: -123.868 Dist. restrs. and SS energy: 0.335 (S_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: 342 Temperature: 1.000000 Total energy: -1385.590687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.590687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.833714 (E_RNA) where: Base-Base interactions energy: -968.133 where: short stacking energy: -414.608 Base-Backbone interact. energy: -1.125 local terms energy: -418.575486 where: bonds (distance) C4'-P energy: -64.719 bonds (distance) P-C4' energy: -70.304 flat angles C4'-P-C4' energy: -90.955 flat angles P-C4'-P energy: -70.843 tors. eta vs tors. theta energy: -121.754 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1330.307604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.307604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.124589 (E_RNA) where: Base-Base interactions energy: -943.403 where: short stacking energy: -405.452 Base-Backbone interact. energy: -0.003 local terms energy: -387.718594 where: bonds (distance) C4'-P energy: -61.654 bonds (distance) P-C4' energy: -66.773 flat angles C4'-P-C4' energy: -85.456 flat angles P-C4'-P energy: -59.562 tors. eta vs tors. theta energy: -114.275 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1316.695172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.695172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.194002 (E_RNA) where: Base-Base interactions energy: -926.979 where: short stacking energy: -377.511 Base-Backbone interact. energy: -0.070 local terms energy: -392.145410 where: bonds (distance) C4'-P energy: -77.055 bonds (distance) P-C4' energy: -72.709 flat angles C4'-P-C4' energy: -77.299 flat angles P-C4'-P energy: -52.684 tors. eta vs tors. theta energy: -112.400 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. 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: -1278.707128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.707128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.496226 (E_RNA) where: Base-Base interactions energy: -896.043 where: short stacking energy: -380.666 Base-Backbone interact. energy: -0.558 local terms energy: -382.895043 where: bonds (distance) C4'-P energy: -61.401 bonds (distance) P-C4' energy: -73.072 flat angles C4'-P-C4' energy: -81.293 flat angles P-C4'-P energy: -49.561 tors. eta vs tors. theta energy: -117.568 Dist. restrs. and SS energy: 0.789 (S_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: 342 Temperature: 1.200000 Total energy: -1217.181044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.181044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.734124 (E_RNA) where: Base-Base interactions energy: -869.580 where: short stacking energy: -357.629 Base-Backbone interact. energy: 2.018 local terms energy: -350.172925 where: bonds (distance) C4'-P energy: -59.028 bonds (distance) P-C4' energy: -70.775 flat angles C4'-P-C4' energy: -68.362 flat angles P-C4'-P energy: -57.815 tors. eta vs tors. theta energy: -94.193 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1165.719434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.719434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.628666 (E_RNA) where: Base-Base interactions energy: -820.993 where: short stacking energy: -335.597 Base-Backbone interact. energy: -0.040 local terms energy: -345.595622 where: bonds (distance) C4'-P energy: -62.641 bonds (distance) P-C4' energy: -74.464 flat angles C4'-P-C4' energy: -72.448 flat angles P-C4'-P energy: -45.224 tors. eta vs tors. theta energy: -90.818 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -943.935568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.935568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.014644 (E_RNA) where: Base-Base interactions energy: -668.237 where: short stacking energy: -275.199 Base-Backbone interact. energy: 0.411 local terms energy: -284.189110 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -66.734 flat angles C4'-P-C4' energy: -58.547 flat angles P-C4'-P energy: -42.423 tors. eta vs tors. theta energy: -65.485 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -869.189909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.189909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.687856 (E_RNA) where: Base-Base interactions energy: -608.347 where: short stacking energy: -259.966 Base-Backbone interact. energy: -1.227 local terms energy: -267.113727 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -65.421 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -39.754 tors. eta vs tors. theta energy: -58.144 Dist. restrs. and SS energy: 7.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1450.617414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.617414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.886708 (E_RNA) where: Base-Base interactions energy: -1015.073 where: short stacking energy: -433.349 Base-Backbone interact. energy: -0.237 local terms energy: -435.577379 where: bonds (distance) C4'-P energy: -84.243 bonds (distance) P-C4' energy: -70.337 flat angles C4'-P-C4' energy: -92.766 flat angles P-C4'-P energy: -61.804 tors. eta vs tors. theta energy: -126.428 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1392.544450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.544450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.901458 (E_RNA) where: Base-Base interactions energy: -976.373 where: short stacking energy: -437.285 Base-Backbone interact. energy: -1.859 local terms energy: -414.669022 where: bonds (distance) C4'-P energy: -61.893 bonds (distance) P-C4' energy: -81.607 flat angles C4'-P-C4' energy: -90.882 flat angles P-C4'-P energy: -55.404 tors. eta vs tors. theta energy: -124.884 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1369.416496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.416496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.596436 (E_RNA) where: Base-Base interactions energy: -967.209 where: short stacking energy: -418.798 Base-Backbone interact. energy: -1.072 local terms energy: -401.315067 where: bonds (distance) C4'-P energy: -65.707 bonds (distance) P-C4' energy: -67.264 flat angles C4'-P-C4' energy: -87.901 flat angles P-C4'-P energy: -57.675 tors. eta vs tors. theta energy: -122.768 Dist. restrs. and SS energy: 0.180 (S_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: 343 Temperature: 1.050000 Total energy: -1341.028539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.028539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.496015 (E_RNA) where: Base-Base interactions energy: -961.972 where: short stacking energy: -438.022 Base-Backbone interact. energy: 0.312 local terms energy: -379.835332 where: bonds (distance) C4'-P energy: -66.623 bonds (distance) P-C4' energy: -60.091 flat angles C4'-P-C4' energy: -81.389 flat angles P-C4'-P energy: -54.307 tors. eta vs tors. theta energy: -117.425 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1320.237938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.237938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.043656 (E_RNA) where: Base-Base interactions energy: -913.318 where: short stacking energy: -389.187 Base-Backbone interact. energy: -2.267 local terms energy: -409.458669 where: bonds (distance) C4'-P energy: -68.405 bonds (distance) P-C4' energy: -78.046 flat angles C4'-P-C4' energy: -88.981 flat angles P-C4'-P energy: -62.439 tors. eta vs tors. theta energy: -111.587 Dist. restrs. and SS energy: 4.806 (S_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: 343 Temperature: 1.150000 Total energy: -1254.306688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.306688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.722449 (E_RNA) where: Base-Base interactions energy: -888.714 where: short stacking energy: -359.866 Base-Backbone interact. energy: -1.334 local terms energy: -364.675120 where: bonds (distance) C4'-P energy: -75.588 bonds (distance) P-C4' energy: -74.342 flat angles C4'-P-C4' energy: -74.660 flat angles P-C4'-P energy: -48.009 tors. eta vs tors. theta energy: -92.077 Dist. restrs. and SS energy: 0.416 (S_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: 343 Temperature: 1.200000 Total energy: -1281.194067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.194067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.678492 (E_RNA) where: Base-Base interactions energy: -919.879 where: short stacking energy: -380.514 Base-Backbone interact. energy: -0.085 local terms energy: -362.715160 where: bonds (distance) C4'-P energy: -66.593 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -79.632 flat angles P-C4'-P energy: -53.694 tors. eta vs tors. theta energy: -116.559 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1164.054451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.054451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.399577 (E_RNA) where: Base-Base interactions energy: -812.065 where: short stacking energy: -333.031 Base-Backbone interact. energy: 0.606 local terms energy: -352.941139 where: bonds (distance) C4'-P energy: -55.805 bonds (distance) P-C4' energy: -59.397 flat angles C4'-P-C4' energy: -85.572 flat angles P-C4'-P energy: -50.220 tors. eta vs tors. theta energy: -101.947 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -956.858168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.858168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.348688 (E_RNA) where: Base-Base interactions energy: -693.295 where: short stacking energy: -304.314 Base-Backbone interact. energy: 1.195 local terms energy: -271.249292 where: bonds (distance) C4'-P energy: -50.563 bonds (distance) P-C4' energy: -67.117 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -72.914 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -789.849876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.849876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.905656 (E_RNA) where: Base-Base interactions energy: -549.663 where: short stacking energy: -206.188 Base-Backbone interact. energy: 0.461 local terms energy: -250.703336 where: bonds (distance) C4'-P energy: -54.048 bonds (distance) P-C4' energy: -63.189 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 10.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1446.018663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.018663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.699179 (E_RNA) where: Base-Base interactions energy: -1018.158 where: short stacking energy: -440.674 Base-Backbone interact. energy: -0.987 local terms energy: -427.554667 where: bonds (distance) C4'-P energy: -70.474 bonds (distance) P-C4' energy: -85.165 flat angles C4'-P-C4' energy: -87.727 flat angles P-C4'-P energy: -61.841 tors. eta vs tors. theta energy: -122.348 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1406.179162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.179162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.967275 (E_RNA) where: Base-Base interactions energy: -977.407 where: short stacking energy: -445.497 Base-Backbone interact. energy: -1.992 local terms energy: -427.568998 where: bonds (distance) C4'-P energy: -73.448 bonds (distance) P-C4' energy: -82.358 flat angles C4'-P-C4' energy: -86.689 flat angles P-C4'-P energy: -57.420 tors. eta vs tors. theta energy: -127.654 Dist. restrs. and SS energy: 0.788 (S_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: 344 Temperature: 1.000000 Total energy: -1329.690543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.690543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.129937 (E_RNA) where: Base-Base interactions energy: -938.701 where: short stacking energy: -395.874 Base-Backbone interact. energy: -2.393 local terms energy: -389.036348 where: bonds (distance) C4'-P energy: -70.575 bonds (distance) P-C4' energy: -71.485 flat angles C4'-P-C4' energy: -85.976 flat angles P-C4'-P energy: -46.644 tors. eta vs tors. theta energy: -114.356 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1345.389830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.389830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.880790 (E_RNA) where: Base-Base interactions energy: -945.373 where: short stacking energy: -394.958 Base-Backbone interact. energy: 0.086 local terms energy: -400.594374 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -73.356 flat angles C4'-P-C4' energy: -89.411 flat angles P-C4'-P energy: -56.022 tors. eta vs tors. theta energy: -124.041 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1298.827881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.827881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.778997 (E_RNA) where: Base-Base interactions energy: -909.255 where: short stacking energy: -386.140 Base-Backbone interact. energy: -1.303 local terms energy: -389.220190 where: bonds (distance) C4'-P energy: -74.161 bonds (distance) P-C4' energy: -71.045 flat angles C4'-P-C4' energy: -82.951 flat angles P-C4'-P energy: -47.828 tors. eta vs tors. theta energy: -113.236 Dist. restrs. and SS energy: 0.951 (S_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: 344 Temperature: 1.150000 Total energy: -1220.899106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.899106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.852668 (E_RNA) where: Base-Base interactions energy: -861.033 where: short stacking energy: -362.342 Base-Backbone interact. energy: -1.253 local terms energy: -359.566603 where: bonds (distance) C4'-P energy: -62.054 bonds (distance) P-C4' energy: -60.528 flat angles C4'-P-C4' energy: -81.686 flat angles P-C4'-P energy: -50.830 tors. eta vs tors. theta energy: -104.469 Dist. restrs. and SS energy: 0.954 (S_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: 344 Temperature: 1.200000 Total energy: -1241.723063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.723063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.542519 (E_RNA) where: Base-Base interactions energy: -897.187 where: short stacking energy: -371.023 Base-Backbone interact. energy: -1.328 local terms energy: -344.027805 where: bonds (distance) C4'-P energy: -59.516 bonds (distance) P-C4' energy: -57.768 flat angles C4'-P-C4' energy: -74.037 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -111.894 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1144.629660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.629660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.442836 (E_RNA) where: Base-Base interactions energy: -794.590 where: short stacking energy: -330.834 Base-Backbone interact. energy: -1.999 local terms energy: -348.853964 where: bonds (distance) C4'-P energy: -79.879 bonds (distance) P-C4' energy: -59.674 flat angles C4'-P-C4' energy: -66.030 flat angles P-C4'-P energy: -48.139 tors. eta vs tors. theta energy: -95.131 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -952.995981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.995981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.506230 (E_RNA) where: Base-Base interactions energy: -661.879 where: short stacking energy: -263.852 Base-Backbone interact. energy: -2.277 local terms energy: -294.350551 where: bonds (distance) C4'-P energy: -57.634 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -67.401 flat angles P-C4'-P energy: -47.382 tors. eta vs tors. theta energy: -70.673 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -810.572606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.572606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.372797 (E_RNA) where: Base-Base interactions energy: -580.295 where: short stacking energy: -233.381 Base-Backbone interact. energy: -2.821 local terms energy: -239.257231 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -75.192 flat angles C4'-P-C4' energy: -62.086 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 11.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1452.260984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.260984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.547392 (E_RNA) where: Base-Base interactions energy: -1013.996 where: short stacking energy: -440.412 Base-Backbone interact. energy: 0.618 local terms energy: -439.169284 where: bonds (distance) C4'-P energy: -77.793 bonds (distance) P-C4' energy: -75.435 flat angles C4'-P-C4' energy: -94.345 flat angles P-C4'-P energy: -62.981 tors. eta vs tors. theta energy: -128.616 Dist. restrs. and SS energy: 0.286 (S_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: 345 Temperature: 0.950000 Total energy: -1355.726164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.726164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.345710 (E_RNA) where: Base-Base interactions energy: -934.578 where: short stacking energy: -405.738 Base-Backbone interact. energy: -1.438 local terms energy: -420.329704 where: bonds (distance) C4'-P energy: -81.969 bonds (distance) P-C4' energy: -88.569 flat angles C4'-P-C4' energy: -79.863 flat angles P-C4'-P energy: -54.344 tors. eta vs tors. theta energy: -115.586 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1352.606267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.606267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.406728 (E_RNA) where: Base-Base interactions energy: -957.643 where: short stacking energy: -409.498 Base-Backbone interact. energy: -0.889 local terms energy: -394.874665 where: bonds (distance) C4'-P energy: -72.502 bonds (distance) P-C4' energy: -66.996 flat angles C4'-P-C4' energy: -81.041 flat angles P-C4'-P energy: -56.577 tors. eta vs tors. theta energy: -117.758 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. 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: -1342.815820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.815820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.811319 (E_RNA) where: Base-Base interactions energy: -959.552 where: short stacking energy: -407.308 Base-Backbone interact. energy: -2.183 local terms energy: -382.075971 where: bonds (distance) C4'-P energy: -73.600 bonds (distance) P-C4' energy: -58.493 flat angles C4'-P-C4' energy: -79.055 flat angles P-C4'-P energy: -52.168 tors. eta vs tors. theta energy: -118.760 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1314.150977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.150977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.583490 (E_RNA) where: Base-Base interactions energy: -937.555 where: short stacking energy: -401.544 Base-Backbone interact. energy: 1.209 local terms energy: -378.237033 where: bonds (distance) C4'-P energy: -61.382 bonds (distance) P-C4' energy: -70.054 flat angles C4'-P-C4' energy: -81.440 flat angles P-C4'-P energy: -47.793 tors. eta vs tors. theta energy: -117.568 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. 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: -1272.491456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.491456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.287932 (E_RNA) where: Base-Base interactions energy: -896.890 where: short stacking energy: -375.905 Base-Backbone interact. energy: -0.528 local terms energy: -375.870627 where: bonds (distance) C4'-P energy: -60.447 bonds (distance) P-C4' energy: -74.715 flat angles C4'-P-C4' energy: -78.401 flat angles P-C4'-P energy: -51.362 tors. eta vs tors. theta energy: -110.945 Dist. restrs. and SS energy: 0.796 (S_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: 345 Temperature: 1.200000 Total energy: -1218.803529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.803529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.046505 (E_RNA) where: Base-Base interactions energy: -861.347 where: short stacking energy: -353.713 Base-Backbone interact. energy: 0.042 local terms energy: -358.741960 where: bonds (distance) C4'-P energy: -62.616 bonds (distance) P-C4' energy: -75.419 flat angles C4'-P-C4' energy: -65.474 flat angles P-C4'-P energy: -54.279 tors. eta vs tors. theta energy: -100.954 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1135.700339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.700339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.027813 (E_RNA) where: Base-Base interactions energy: -804.769 where: short stacking energy: -318.760 Base-Backbone interact. energy: 0.637 local terms energy: -332.895493 where: bonds (distance) C4'-P energy: -62.459 bonds (distance) P-C4' energy: -65.081 flat angles C4'-P-C4' energy: -74.508 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -95.913 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. 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: -991.549521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.549521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.548461 (E_RNA) where: Base-Base interactions energy: -684.665 where: short stacking energy: -292.174 Base-Backbone interact. energy: -0.059 local terms energy: -311.825111 where: bonds (distance) C4'-P energy: -63.416 bonds (distance) P-C4' energy: -74.078 flat angles C4'-P-C4' energy: -62.775 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -78.783 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -827.879468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.879468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.607432 (E_RNA) where: Base-Base interactions energy: -584.946 where: short stacking energy: -219.019 Base-Backbone interact. energy: -1.195 local terms energy: -247.466656 where: bonds (distance) C4'-P energy: -62.780 bonds (distance) P-C4' energy: -71.095 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1440.833327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.833327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.347752 (E_RNA) where: Base-Base interactions energy: -1007.917 where: short stacking energy: -441.896 Base-Backbone interact. energy: -1.098 local terms energy: -432.333193 where: bonds (distance) C4'-P energy: -74.306 bonds (distance) P-C4' energy: -70.474 flat angles C4'-P-C4' energy: -86.828 flat angles P-C4'-P energy: -69.797 tors. eta vs tors. theta energy: -130.929 Dist. restrs. and SS energy: 0.514 (S_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: 346 Temperature: 0.950000 Total energy: -1367.243893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.243893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.050307 (E_RNA) where: Base-Base interactions energy: -960.128 where: short stacking energy: -402.271 Base-Backbone interact. energy: -1.760 local terms energy: -406.162846 where: bonds (distance) C4'-P energy: -63.322 bonds (distance) P-C4' energy: -72.109 flat angles C4'-P-C4' energy: -89.128 flat angles P-C4'-P energy: -63.023 tors. eta vs tors. theta energy: -118.580 Dist. restrs. and SS energy: 0.806 (S_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: -1351.265658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.265658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.265736 (E_RNA) where: Base-Base interactions energy: -940.154 where: short stacking energy: -392.455 Base-Backbone interact. energy: 1.317 local terms energy: -413.429176 where: bonds (distance) C4'-P energy: -79.170 bonds (distance) P-C4' energy: -60.908 flat angles C4'-P-C4' energy: -91.675 flat angles P-C4'-P energy: -58.717 tors. eta vs tors. theta energy: -122.959 Dist. restrs. and SS energy: 1.000 (S_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: 346 Temperature: 1.050000 Total energy: -1352.883753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.883753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.330115 (E_RNA) where: Base-Base interactions energy: -947.336 where: short stacking energy: -411.125 Base-Backbone interact. energy: -0.870 local terms energy: -405.124725 where: bonds (distance) C4'-P energy: -65.158 bonds (distance) P-C4' energy: -79.580 flat angles C4'-P-C4' energy: -85.922 flat angles P-C4'-P energy: -52.896 tors. eta vs tors. theta energy: -121.568 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1319.520988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.520988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.707944 (E_RNA) where: Base-Base interactions energy: -945.105 where: short stacking energy: -405.377 Base-Backbone interact. energy: -2.946 local terms energy: -372.656467 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -74.889 flat angles C4'-P-C4' energy: -77.737 flat angles P-C4'-P energy: -51.457 tors. eta vs tors. theta energy: -117.015 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. 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: -1265.506255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.506255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.477807 (E_RNA) where: Base-Base interactions energy: -878.853 where: short stacking energy: -362.103 Base-Backbone interact. energy: -2.352 local terms energy: -385.272130 where: bonds (distance) C4'-P energy: -63.352 bonds (distance) P-C4' energy: -73.481 flat angles C4'-P-C4' energy: -83.702 flat angles P-C4'-P energy: -57.704 tors. eta vs tors. theta energy: -107.033 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1209.795912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.795912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.407009 (E_RNA) where: Base-Base interactions energy: -856.703 where: short stacking energy: -359.134 Base-Backbone interact. energy: 0.121 local terms energy: -353.824513 where: bonds (distance) C4'-P energy: -61.957 bonds (distance) P-C4' energy: -67.307 flat angles C4'-P-C4' energy: -75.579 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -108.070 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1173.579060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.579060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.888547 (E_RNA) where: Base-Base interactions energy: -820.685 where: short stacking energy: -364.682 Base-Backbone interact. energy: 0.371 local terms energy: -354.574263 where: bonds (distance) C4'-P energy: -54.764 bonds (distance) P-C4' energy: -68.353 flat angles C4'-P-C4' energy: -74.094 flat angles P-C4'-P energy: -52.858 tors. eta vs tors. theta energy: -104.506 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -952.254301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.254301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.497796 (E_RNA) where: Base-Base interactions energy: -649.906 where: short stacking energy: -265.954 Base-Backbone interact. energy: -1.655 local terms energy: -304.937037 where: bonds (distance) C4'-P energy: -65.787 bonds (distance) P-C4' energy: -56.906 flat angles C4'-P-C4' energy: -69.812 flat angles P-C4'-P energy: -45.025 tors. eta vs tors. theta energy: -67.407 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -815.952241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.952241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.863885 (E_RNA) where: Base-Base interactions energy: -556.924 where: short stacking energy: -237.136 Base-Backbone interact. energy: 0.060 local terms energy: -267.000137 where: bonds (distance) C4'-P energy: -70.507 bonds (distance) P-C4' energy: -60.828 flat angles C4'-P-C4' energy: -56.411 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -55.022 Dist. restrs. and SS energy: 7.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1436.295142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.295142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.586250 (E_RNA) where: Base-Base interactions energy: -1008.673 where: short stacking energy: -435.869 Base-Backbone interact. energy: 0.819 local terms energy: -428.731660 where: bonds (distance) C4'-P energy: -82.944 bonds (distance) P-C4' energy: -73.131 flat angles C4'-P-C4' energy: -78.824 flat angles P-C4'-P energy: -64.976 tors. eta vs tors. theta energy: -128.857 Dist. restrs. and SS energy: 0.291 (S_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: 347 Temperature: 0.950000 Total energy: -1383.883336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.883336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.331672 (E_RNA) where: Base-Base interactions energy: -952.676 where: short stacking energy: -417.738 Base-Backbone interact. energy: -2.885 local terms energy: -428.770461 where: bonds (distance) C4'-P energy: -76.342 bonds (distance) P-C4' energy: -83.399 flat angles C4'-P-C4' energy: -88.699 flat angles P-C4'-P energy: -59.570 tors. eta vs tors. theta energy: -120.761 Dist. restrs. and SS energy: 0.448 (S_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: -1381.585600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.585600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.964057 (E_RNA) where: Base-Base interactions energy: -990.456 where: short stacking energy: -419.158 Base-Backbone interact. energy: -3.777 local terms energy: -387.730792 where: bonds (distance) C4'-P energy: -64.125 bonds (distance) P-C4' energy: -77.162 flat angles C4'-P-C4' energy: -80.157 flat angles P-C4'-P energy: -48.219 tors. eta vs tors. theta energy: -118.068 Dist. restrs. and SS energy: 0.378 (S_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: -1386.177863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.177863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.682554 (E_RNA) where: Base-Base interactions energy: -972.444 where: short stacking energy: -436.499 Base-Backbone interact. energy: -0.850 local terms energy: -413.389050 where: bonds (distance) C4'-P energy: -67.478 bonds (distance) P-C4' energy: -65.578 flat angles C4'-P-C4' energy: -88.537 flat angles P-C4'-P energy: -66.071 tors. eta vs tors. theta energy: -125.726 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1325.063269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.063269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.488972 (E_RNA) where: Base-Base interactions energy: -936.397 where: short stacking energy: -386.292 Base-Backbone interact. energy: -3.011 local terms energy: -386.080490 where: bonds (distance) C4'-P energy: -61.355 bonds (distance) P-C4' energy: -72.985 flat angles C4'-P-C4' energy: -84.028 flat angles P-C4'-P energy: -56.006 tors. eta vs tors. theta energy: -111.707 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. 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: -1287.427989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.427989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.514802 (E_RNA) where: Base-Base interactions energy: -903.043 where: short stacking energy: -358.221 Base-Backbone interact. energy: 0.362 local terms energy: -385.834102 where: bonds (distance) C4'-P energy: -75.366 bonds (distance) P-C4' energy: -69.896 flat angles C4'-P-C4' energy: -83.256 flat angles P-C4'-P energy: -48.814 tors. eta vs tors. theta energy: -108.502 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1193.197889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.197889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.340633 (E_RNA) where: Base-Base interactions energy: -856.011 where: short stacking energy: -348.193 Base-Backbone interact. energy: -1.652 local terms energy: -335.677608 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -65.788 flat angles C4'-P-C4' energy: -75.158 flat angles P-C4'-P energy: -52.022 tors. eta vs tors. theta energy: -94.357 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. 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: -1223.553947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.553947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.097000 (E_RNA) where: Base-Base interactions energy: -882.980 where: short stacking energy: -374.612 Base-Backbone interact. energy: -0.987 local terms energy: -340.130457 where: bonds (distance) C4'-P energy: -59.581 bonds (distance) P-C4' energy: -54.311 flat angles C4'-P-C4' energy: -76.535 flat angles P-C4'-P energy: -43.795 tors. eta vs tors. theta energy: -105.909 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -926.964218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.964218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.400216 (E_RNA) where: Base-Base interactions energy: -638.780 where: short stacking energy: -260.321 Base-Backbone interact. energy: 1.181 local terms energy: -292.800504 where: bonds (distance) C4'-P energy: -56.955 bonds (distance) P-C4' energy: -56.844 flat angles C4'-P-C4' energy: -67.879 flat angles P-C4'-P energy: -49.237 tors. eta vs tors. theta energy: -61.886 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -891.538506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.538506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.716784 (E_RNA) where: Base-Base interactions energy: -630.867 where: short stacking energy: -250.558 Base-Backbone interact. energy: -1.018 local terms energy: -262.831707 where: bonds (distance) C4'-P energy: -66.740 bonds (distance) P-C4' energy: -57.642 flat angles C4'-P-C4' energy: -55.435 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 3.178 (S_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: 348 Temperature: 0.900000 Total energy: -1418.588146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.588146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.773768 (E_RNA) where: Base-Base interactions energy: -991.124 where: short stacking energy: -428.455 Base-Backbone interact. energy: -2.379 local terms energy: -426.270555 where: bonds (distance) C4'-P energy: -79.717 bonds (distance) P-C4' energy: -79.775 flat angles C4'-P-C4' energy: -90.975 flat angles P-C4'-P energy: -56.070 tors. eta vs tors. theta energy: -119.733 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1399.622862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.622862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.862322 (E_RNA) where: Base-Base interactions energy: -987.736 where: short stacking energy: -422.257 Base-Backbone interact. energy: -1.711 local terms energy: -410.415936 where: bonds (distance) C4'-P energy: -71.622 bonds (distance) P-C4' energy: -73.892 flat angles C4'-P-C4' energy: -81.075 flat angles P-C4'-P energy: -65.570 tors. eta vs tors. theta energy: -118.257 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. 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: -1394.515019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.515019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.287042 (E_RNA) where: Base-Base interactions energy: -1001.003 where: short stacking energy: -437.701 Base-Backbone interact. energy: -0.157 local terms energy: -394.127578 where: bonds (distance) C4'-P energy: -58.535 bonds (distance) P-C4' energy: -68.185 flat angles C4'-P-C4' energy: -85.824 flat angles P-C4'-P energy: -56.160 tors. eta vs tors. theta energy: -125.423 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. 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: -1339.245181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.245181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.987956 (E_RNA) where: Base-Base interactions energy: -948.505 where: short stacking energy: -407.929 Base-Backbone interact. energy: -0.057 local terms energy: -391.426456 where: bonds (distance) C4'-P energy: -67.917 bonds (distance) P-C4' energy: -74.640 flat angles C4'-P-C4' energy: -79.526 flat angles P-C4'-P energy: -52.179 tors. eta vs tors. theta energy: -117.165 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1329.893514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.893514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.704981 (E_RNA) where: Base-Base interactions energy: -931.305 where: short stacking energy: -396.717 Base-Backbone interact. energy: -0.399 local terms energy: -399.000460 where: bonds (distance) C4'-P energy: -63.624 bonds (distance) P-C4' energy: -72.756 flat angles C4'-P-C4' energy: -88.494 flat angles P-C4'-P energy: -61.510 tors. eta vs tors. theta energy: -112.617 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. 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: -1294.319284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.319284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.570702 (E_RNA) where: Base-Base interactions energy: -929.192 where: short stacking energy: -402.688 Base-Backbone interact. energy: -1.290 local terms energy: -365.088985 where: bonds (distance) C4'-P energy: -53.401 bonds (distance) P-C4' energy: -71.944 flat angles C4'-P-C4' energy: -72.684 flat angles P-C4'-P energy: -46.735 tors. eta vs tors. theta energy: -120.325 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1187.116399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.116399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.410209 (E_RNA) where: Base-Base interactions energy: -869.184 where: short stacking energy: -373.163 Base-Backbone interact. energy: -2.157 local terms energy: -317.068833 where: bonds (distance) C4'-P energy: -58.677 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -71.958 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -96.434 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. 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: -1210.269921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.269921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.348026 (E_RNA) where: Base-Base interactions energy: -865.323 where: short stacking energy: -358.821 Base-Backbone interact. energy: 5.022 local terms energy: -351.047168 where: bonds (distance) C4'-P energy: -55.527 bonds (distance) P-C4' energy: -64.487 flat angles C4'-P-C4' energy: -78.680 flat angles P-C4'-P energy: -48.157 tors. eta vs tors. theta energy: -104.196 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. 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: -1001.852718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.852718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.039331 (E_RNA) where: Base-Base interactions energy: -723.385 where: short stacking energy: -293.268 Base-Backbone interact. energy: -0.540 local terms energy: -281.114311 where: bonds (distance) C4'-P energy: -51.134 bonds (distance) P-C4' energy: -60.315 flat angles C4'-P-C4' energy: -56.851 flat angles P-C4'-P energy: -42.724 tors. eta vs tors. theta energy: -70.090 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -914.679577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.679577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.659390 (E_RNA) where: Base-Base interactions energy: -639.075 where: short stacking energy: -262.051 Base-Backbone interact. energy: 5.463 local terms energy: -293.047249 where: bonds (distance) C4'-P energy: -65.620 bonds (distance) P-C4' energy: -56.929 flat angles C4'-P-C4' energy: -70.797 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -64.129 Dist. restrs. and SS energy: 11.980 (S_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: 349 Temperature: 0.900000 Total energy: -1447.411016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.411016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.793645 (E_RNA) where: Base-Base interactions energy: -1030.492 where: short stacking energy: -441.794 Base-Backbone interact. energy: -2.403 local terms energy: -414.898824 where: bonds (distance) C4'-P energy: -75.301 bonds (distance) P-C4' energy: -67.534 flat angles C4'-P-C4' energy: -89.972 flat angles P-C4'-P energy: -57.669 tors. eta vs tors. theta energy: -124.422 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. 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: -1408.205408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.205408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.550618 (E_RNA) where: Base-Base interactions energy: -982.082 where: short stacking energy: -425.012 Base-Backbone interact. energy: 1.424 local terms energy: -427.892320 where: bonds (distance) C4'-P energy: -72.508 bonds (distance) P-C4' energy: -77.072 flat angles C4'-P-C4' energy: -92.094 flat angles P-C4'-P energy: -65.328 tors. eta vs tors. theta energy: -120.890 Dist. restrs. and SS energy: 0.345 (S_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: 349 Temperature: 1.000000 Total energy: -1368.417878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.417878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.027103 (E_RNA) where: Base-Base interactions energy: -964.621 where: short stacking energy: -412.578 Base-Backbone interact. energy: 0.605 local terms energy: -405.011063 where: bonds (distance) C4'-P energy: -65.866 bonds (distance) P-C4' energy: -73.260 flat angles C4'-P-C4' energy: -85.679 flat angles P-C4'-P energy: -57.392 tors. eta vs tors. theta energy: -122.814 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1354.880226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.880226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.799498 (E_RNA) where: Base-Base interactions energy: -945.984 where: short stacking energy: -402.878 Base-Backbone interact. energy: -0.389 local terms energy: -409.426068 where: bonds (distance) C4'-P energy: -65.669 bonds (distance) P-C4' energy: -79.798 flat angles C4'-P-C4' energy: -90.988 flat angles P-C4'-P energy: -55.673 tors. eta vs tors. theta energy: -117.298 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1304.006932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.006932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.934297 (E_RNA) where: Base-Base interactions energy: -915.510 where: short stacking energy: -390.585 Base-Backbone interact. energy: -2.180 local terms energy: -387.244306 where: bonds (distance) C4'-P energy: -59.864 bonds (distance) P-C4' energy: -64.408 flat angles C4'-P-C4' energy: -77.588 flat angles P-C4'-P energy: -67.128 tors. eta vs tors. theta energy: -118.257 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1267.002850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.002850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.557425 (E_RNA) where: Base-Base interactions energy: -899.098 where: short stacking energy: -371.582 Base-Backbone interact. energy: 0.249 local terms energy: -368.708825 where: bonds (distance) C4'-P energy: -61.984 bonds (distance) P-C4' energy: -67.957 flat angles C4'-P-C4' energy: -76.611 flat angles P-C4'-P energy: -52.542 tors. eta vs tors. theta energy: -109.615 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1258.958884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.958884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.606106 (E_RNA) where: Base-Base interactions energy: -902.932 where: short stacking energy: -371.595 Base-Backbone interact. energy: -0.285 local terms energy: -357.389279 where: bonds (distance) C4'-P energy: -69.765 bonds (distance) P-C4' energy: -65.394 flat angles C4'-P-C4' energy: -65.173 flat angles P-C4'-P energy: -49.473 tors. eta vs tors. theta energy: -107.585 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. 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: -1172.076764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.076764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.583335 (E_RNA) where: Base-Base interactions energy: -814.544 where: short stacking energy: -341.906 Base-Backbone interact. energy: 0.800 local terms energy: -358.838870 where: bonds (distance) C4'-P energy: -66.105 bonds (distance) P-C4' energy: -73.445 flat angles C4'-P-C4' energy: -76.221 flat angles P-C4'-P energy: -53.067 tors. eta vs tors. theta energy: -90.002 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. 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: -968.515454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.515454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.865363 (E_RNA) where: Base-Base interactions energy: -690.759 where: short stacking energy: -278.377 Base-Backbone interact. energy: 2.313 local terms energy: -283.419770 where: bonds (distance) C4'-P energy: -55.013 bonds (distance) P-C4' energy: -67.229 flat angles C4'-P-C4' energy: -62.126 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -60.480 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -849.350440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.350440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.116356 (E_RNA) where: Base-Base interactions energy: -585.216 where: short stacking energy: -251.526 Base-Backbone interact. energy: 5.821 local terms energy: -278.722002 where: bonds (distance) C4'-P energy: -59.934 bonds (distance) P-C4' energy: -63.309 flat angles C4'-P-C4' energy: -57.683 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -60.961 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1440.281802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.281802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.755475 (E_RNA) where: Base-Base interactions energy: -999.064 where: short stacking energy: -447.704 Base-Backbone interact. energy: -1.908 local terms energy: -439.783573 where: bonds (distance) C4'-P energy: -72.323 bonds (distance) P-C4' energy: -83.561 flat angles C4'-P-C4' energy: -87.742 flat angles P-C4'-P energy: -63.586 tors. eta vs tors. theta energy: -132.571 Dist. restrs. and SS energy: 0.474 (S_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: 350 Temperature: 0.950000 Total energy: -1388.707655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.707655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.976288 (E_RNA) where: Base-Base interactions energy: -989.109 where: short stacking energy: -396.370 Base-Backbone interact. energy: -0.120 local terms energy: -399.747960 where: bonds (distance) C4'-P energy: -75.537 bonds (distance) P-C4' energy: -71.020 flat angles C4'-P-C4' energy: -81.490 flat angles P-C4'-P energy: -61.827 tors. eta vs tors. theta energy: -109.873 Dist. restrs. and SS energy: 0.269 (S_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: 350 Temperature: 1.000000 Total energy: -1389.437823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.437823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.010264 (E_RNA) where: Base-Base interactions energy: -979.244 where: short stacking energy: -411.771 Base-Backbone interact. energy: -1.490 local terms energy: -409.276207 where: bonds (distance) C4'-P energy: -58.850 bonds (distance) P-C4' energy: -77.991 flat angles C4'-P-C4' energy: -91.127 flat angles P-C4'-P energy: -59.417 tors. eta vs tors. theta energy: -121.891 Dist. restrs. and SS energy: 0.572 (S_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: -1340.567960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.567960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.783818 (E_RNA) where: Base-Base interactions energy: -948.424 where: short stacking energy: -392.764 Base-Backbone interact. energy: 1.700 local terms energy: -394.060362 where: bonds (distance) C4'-P energy: -76.272 bonds (distance) P-C4' energy: -62.515 flat angles C4'-P-C4' energy: -88.555 flat angles P-C4'-P energy: -57.439 tors. eta vs tors. theta energy: -109.279 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1308.568677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.568677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.882913 (E_RNA) where: Base-Base interactions energy: -937.228 where: short stacking energy: -403.285 Base-Backbone interact. energy: -0.020 local terms energy: -372.634615 where: bonds (distance) C4'-P energy: -69.376 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -84.515 flat angles P-C4'-P energy: -47.705 tors. eta vs tors. theta energy: -117.488 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1289.372590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.372590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.502713 (E_RNA) where: Base-Base interactions energy: -920.338 where: short stacking energy: -401.759 Base-Backbone interact. energy: -2.126 local terms energy: -368.038617 where: bonds (distance) C4'-P energy: -56.440 bonds (distance) P-C4' energy: -69.097 flat angles C4'-P-C4' energy: -86.647 flat angles P-C4'-P energy: -45.226 tors. eta vs tors. theta energy: -110.629 Dist. restrs. and SS energy: 1.130 (S_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: 350 Temperature: 1.200000 Total energy: -1214.343127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.343127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.062957 (E_RNA) where: Base-Base interactions energy: -860.934 where: short stacking energy: -360.780 Base-Backbone interact. energy: -1.308 local terms energy: -352.821307 where: bonds (distance) C4'-P energy: -58.675 bonds (distance) P-C4' energy: -67.897 flat angles C4'-P-C4' energy: -74.287 flat angles P-C4'-P energy: -44.311 tors. eta vs tors. theta energy: -107.652 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1162.136170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.136170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.049412 (E_RNA) where: Base-Base interactions energy: -814.729 where: short stacking energy: -343.031 Base-Backbone interact. energy: -1.278 local terms energy: -347.041590 where: bonds (distance) C4'-P energy: -62.545 bonds (distance) P-C4' energy: -60.058 flat angles C4'-P-C4' energy: -70.308 flat angles P-C4'-P energy: -56.056 tors. eta vs tors. theta energy: -98.075 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. 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: -956.810232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.810232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.914618 (E_RNA) where: Base-Base interactions energy: -667.814 where: short stacking energy: -263.450 Base-Backbone interact. energy: 0.760 local terms energy: -291.859983 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -62.323 flat angles C4'-P-C4' energy: -62.183 flat angles P-C4'-P energy: -50.047 tors. eta vs tors. theta energy: -65.094 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -891.255249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.255249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.556656 (E_RNA) where: Base-Base interactions energy: -636.122 where: short stacking energy: -265.663 Base-Backbone interact. energy: 3.775 local terms energy: -267.209895 where: bonds (distance) C4'-P energy: -53.135 bonds (distance) P-C4' energy: -54.539 flat angles C4'-P-C4' energy: -61.997 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -61.467 Dist. restrs. and SS energy: 8.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1436.675365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.675365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.131388 (E_RNA) where: Base-Base interactions energy: -987.485 where: short stacking energy: -435.975 Base-Backbone interact. energy: 2.959 local terms energy: -452.605594 where: bonds (distance) C4'-P energy: -79.489 bonds (distance) P-C4' energy: -87.781 flat angles C4'-P-C4' energy: -86.712 flat angles P-C4'-P energy: -63.601 tors. eta vs tors. theta energy: -135.023 Dist. restrs. and SS energy: 0.456 (S_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: 351 Temperature: 0.950000 Total energy: -1407.136113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.136113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.360730 (E_RNA) where: Base-Base interactions energy: -998.302 where: short stacking energy: -431.594 Base-Backbone interact. energy: -0.530 local terms energy: -408.529205 where: bonds (distance) C4'-P energy: -69.045 bonds (distance) P-C4' energy: -67.963 flat angles C4'-P-C4' energy: -84.400 flat angles P-C4'-P energy: -62.085 tors. eta vs tors. theta energy: -125.035 Dist. restrs. and SS energy: 0.225 (S_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: 351 Temperature: 1.000000 Total energy: -1389.041957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.041957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.802958 (E_RNA) where: Base-Base interactions energy: -993.796 where: short stacking energy: -409.653 Base-Backbone interact. energy: -3.132 local terms energy: -392.875262 where: bonds (distance) C4'-P energy: -64.792 bonds (distance) P-C4' energy: -75.626 flat angles C4'-P-C4' energy: -77.487 flat angles P-C4'-P energy: -58.002 tors. eta vs tors. theta energy: -116.969 Dist. restrs. and SS energy: 0.761 (S_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: 351 Temperature: 1.050000 Total energy: -1357.041429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.041429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.541030 (E_RNA) where: Base-Base interactions energy: -956.478 where: short stacking energy: -396.055 Base-Backbone interact. energy: 1.619 local terms energy: -402.682167 where: bonds (distance) C4'-P energy: -56.841 bonds (distance) P-C4' energy: -81.888 flat angles C4'-P-C4' energy: -88.768 flat angles P-C4'-P energy: -52.290 tors. eta vs tors. theta energy: -122.895 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1295.722653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.722653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.265192 (E_RNA) where: Base-Base interactions energy: -928.481 where: short stacking energy: -384.927 Base-Backbone interact. energy: -0.130 local terms energy: -367.654087 where: bonds (distance) C4'-P energy: -57.722 bonds (distance) P-C4' energy: -69.637 flat angles C4'-P-C4' energy: -76.809 flat angles P-C4'-P energy: -51.153 tors. eta vs tors. theta energy: -112.333 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. 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: -1277.613635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.613635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.954737 (E_RNA) where: Base-Base interactions energy: -894.133 where: short stacking energy: -384.434 Base-Backbone interact. energy: -0.998 local terms energy: -384.823513 where: bonds (distance) C4'-P energy: -70.913 bonds (distance) P-C4' energy: -62.520 flat angles C4'-P-C4' energy: -86.414 flat angles P-C4'-P energy: -51.093 tors. eta vs tors. theta energy: -113.884 Dist. restrs. and SS energy: 2.341 (S_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: 351 Temperature: 1.200000 Total energy: -1206.433017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.433017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.055485 (E_RNA) where: Base-Base interactions energy: -865.024 where: short stacking energy: -369.269 Base-Backbone interact. energy: -1.326 local terms energy: -344.705370 where: bonds (distance) C4'-P energy: -57.600 bonds (distance) P-C4' energy: -64.007 flat angles C4'-P-C4' energy: -73.226 flat angles P-C4'-P energy: -47.055 tors. eta vs tors. theta energy: -102.817 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1170.015194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.015194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.299023 (E_RNA) where: Base-Base interactions energy: -841.205 where: short stacking energy: -343.309 Base-Backbone interact. energy: -1.040 local terms energy: -329.054110 where: bonds (distance) C4'-P energy: -55.625 bonds (distance) P-C4' energy: -69.413 flat angles C4'-P-C4' energy: -70.733 flat angles P-C4'-P energy: -41.320 tors. eta vs tors. theta energy: -91.962 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. 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: -985.836087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.836087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.373228 (E_RNA) where: Base-Base interactions energy: -691.318 where: short stacking energy: -287.478 Base-Backbone interact. energy: 1.394 local terms energy: -297.449956 where: bonds (distance) C4'-P energy: -51.329 bonds (distance) P-C4' energy: -60.552 flat angles C4'-P-C4' energy: -75.904 flat angles P-C4'-P energy: -46.725 tors. eta vs tors. theta energy: -62.939 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -892.634844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.634844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.221920 (E_RNA) where: Base-Base interactions energy: -633.849 where: short stacking energy: -251.665 Base-Backbone interact. energy: -1.028 local terms energy: -263.345081 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -44.081 tors. eta vs tors. theta energy: -57.167 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1443.683016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.683016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.441909 (E_RNA) where: Base-Base interactions energy: -1010.606 where: short stacking energy: -460.050 Base-Backbone interact. energy: -1.447 local terms energy: -432.389566 where: bonds (distance) C4'-P energy: -78.318 bonds (distance) P-C4' energy: -78.826 flat angles C4'-P-C4' energy: -91.830 flat angles P-C4'-P energy: -55.982 tors. eta vs tors. theta energy: -127.433 Dist. restrs. and SS energy: 0.759 (S_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: 352 Temperature: 0.950000 Total energy: -1429.085485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.085485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.428436 (E_RNA) where: Base-Base interactions energy: -1002.038 where: short stacking energy: -433.307 Base-Backbone interact. energy: -2.639 local terms energy: -424.751430 where: bonds (distance) C4'-P energy: -71.413 bonds (distance) P-C4' energy: -76.595 flat angles C4'-P-C4' energy: -88.282 flat angles P-C4'-P energy: -60.738 tors. eta vs tors. theta energy: -127.723 Dist. restrs. and SS energy: 0.343 (S_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: 352 Temperature: 1.000000 Total energy: -1374.973232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.973232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.347417 (E_RNA) where: Base-Base interactions energy: -950.405 where: short stacking energy: -411.839 Base-Backbone interact. energy: 0.893 local terms energy: -425.836162 where: bonds (distance) C4'-P energy: -72.374 bonds (distance) P-C4' energy: -81.700 flat angles C4'-P-C4' energy: -86.116 flat angles P-C4'-P energy: -65.767 tors. eta vs tors. theta energy: -119.878 Dist. restrs. and SS energy: 0.374 (S_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: 352 Temperature: 1.050000 Total energy: -1343.176387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.176387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.801173 (E_RNA) where: Base-Base interactions energy: -942.049 where: short stacking energy: -406.631 Base-Backbone interact. energy: -0.879 local terms energy: -400.873912 where: bonds (distance) C4'-P energy: -73.366 bonds (distance) P-C4' energy: -64.104 flat angles C4'-P-C4' energy: -80.902 flat angles P-C4'-P energy: -59.927 tors. eta vs tors. theta energy: -122.575 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1301.105821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.105821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.900344 (E_RNA) where: Base-Base interactions energy: -921.058 where: short stacking energy: -385.419 Base-Backbone interact. energy: -1.606 local terms energy: -379.235610 where: bonds (distance) C4'-P energy: -64.640 bonds (distance) P-C4' energy: -67.145 flat angles C4'-P-C4' energy: -82.526 flat angles P-C4'-P energy: -52.539 tors. eta vs tors. theta energy: -112.386 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. 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: -1247.108800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.108800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.839704 (E_RNA) where: Base-Base interactions energy: -884.881 where: short stacking energy: -375.982 Base-Backbone interact. energy: -1.249 local terms energy: -361.710579 where: bonds (distance) C4'-P energy: -67.836 bonds (distance) P-C4' energy: -66.586 flat angles C4'-P-C4' energy: -78.833 flat angles P-C4'-P energy: -48.765 tors. eta vs tors. theta energy: -99.691 Dist. restrs. and SS energy: 0.731 (S_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: 352 Temperature: 1.200000 Total energy: -1207.231400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.231400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.880226 (E_RNA) where: Base-Base interactions energy: -861.458 where: short stacking energy: -342.262 Base-Backbone interact. energy: 1.236 local terms energy: -347.658407 where: bonds (distance) C4'-P energy: -59.987 bonds (distance) P-C4' energy: -71.667 flat angles C4'-P-C4' energy: -80.922 flat angles P-C4'-P energy: -46.055 tors. eta vs tors. theta energy: -89.027 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1147.489537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.489537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.151167 (E_RNA) where: Base-Base interactions energy: -812.287 where: short stacking energy: -324.000 Base-Backbone interact. energy: -1.321 local terms energy: -334.543749 where: bonds (distance) C4'-P energy: -61.206 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -86.567 flat angles P-C4'-P energy: -42.897 tors. eta vs tors. theta energy: -94.942 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -934.651295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.651295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.640435 (E_RNA) where: Base-Base interactions energy: -646.436 where: short stacking energy: -253.280 Base-Backbone interact. energy: -1.560 local terms energy: -290.644064 where: bonds (distance) C4'-P energy: -56.890 bonds (distance) P-C4' energy: -64.529 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -43.799 tors. eta vs tors. theta energy: -69.176 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -967.776111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.776111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.014695 (E_RNA) where: Base-Base interactions energy: -698.190 where: short stacking energy: -283.292 Base-Backbone interact. energy: -1.221 local terms energy: -274.604083 where: bonds (distance) C4'-P energy: -56.630 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -66.976 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -70.977 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1474.168770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.168770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.396884 (E_RNA) where: Base-Base interactions energy: -1034.987 where: short stacking energy: -461.744 Base-Backbone interact. energy: -1.977 local terms energy: -437.433368 where: bonds (distance) C4'-P energy: -72.705 bonds (distance) P-C4' energy: -78.964 flat angles C4'-P-C4' energy: -86.837 flat angles P-C4'-P energy: -65.550 tors. eta vs tors. theta energy: -133.378 Dist. restrs. and SS energy: 0.228 (S_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: 353 Temperature: 0.950000 Total energy: -1401.991050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.991050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.277967 (E_RNA) where: Base-Base interactions energy: -983.518 where: short stacking energy: -413.099 Base-Backbone interact. energy: 1.186 local terms energy: -420.946210 where: bonds (distance) C4'-P energy: -75.952 bonds (distance) P-C4' energy: -76.202 flat angles C4'-P-C4' energy: -91.191 flat angles P-C4'-P energy: -48.048 tors. eta vs tors. theta energy: -129.553 Dist. restrs. and SS energy: 1.287 (S_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: 353 Temperature: 1.000000 Total energy: -1373.393745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.393745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.947859 (E_RNA) where: Base-Base interactions energy: -955.123 where: short stacking energy: -417.463 Base-Backbone interact. energy: 1.039 local terms energy: -419.863327 where: bonds (distance) C4'-P energy: -61.055 bonds (distance) P-C4' energy: -76.302 flat angles C4'-P-C4' energy: -96.300 flat angles P-C4'-P energy: -60.381 tors. eta vs tors. theta energy: -125.825 Dist. restrs. and SS energy: 0.554 (S_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: 353 Temperature: 1.050000 Total energy: -1348.140373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.140373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.662068 (E_RNA) where: Base-Base interactions energy: -974.739 where: short stacking energy: -410.882 Base-Backbone interact. energy: -0.271 local terms energy: -373.651760 where: bonds (distance) C4'-P energy: -62.504 bonds (distance) P-C4' energy: -74.597 flat angles C4'-P-C4' energy: -72.723 flat angles P-C4'-P energy: -52.034 tors. eta vs tors. theta energy: -111.793 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1342.070890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.070890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.645820 (E_RNA) where: Base-Base interactions energy: -931.140 where: short stacking energy: -418.003 Base-Backbone interact. energy: -1.804 local terms energy: -409.702032 where: bonds (distance) C4'-P energy: -66.367 bonds (distance) P-C4' energy: -81.883 flat angles C4'-P-C4' energy: -89.137 flat angles P-C4'-P energy: -50.863 tors. eta vs tors. theta energy: -121.453 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1240.809467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.809467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.399017 (E_RNA) where: Base-Base interactions energy: -874.855 where: short stacking energy: -361.441 Base-Backbone interact. energy: 0.150 local terms energy: -367.694074 where: bonds (distance) C4'-P energy: -66.117 bonds (distance) P-C4' energy: -75.899 flat angles C4'-P-C4' energy: -70.938 flat angles P-C4'-P energy: -62.369 tors. eta vs tors. theta energy: -92.371 Dist. restrs. and SS energy: 1.590 (S_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: 353 Temperature: 1.200000 Total energy: -1231.780601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.780601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.478648 (E_RNA) where: Base-Base interactions energy: -857.251 where: short stacking energy: -360.937 Base-Backbone interact. energy: -0.277 local terms energy: -374.951017 where: bonds (distance) C4'-P energy: -63.094 bonds (distance) P-C4' energy: -73.403 flat angles C4'-P-C4' energy: -79.855 flat angles P-C4'-P energy: -56.014 tors. eta vs tors. theta energy: -102.584 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1163.599841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.599841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.983917 (E_RNA) where: Base-Base interactions energy: -835.161 where: short stacking energy: -334.623 Base-Backbone interact. energy: -1.730 local terms energy: -327.092700 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -61.877 flat angles C4'-P-C4' energy: -77.629 flat angles P-C4'-P energy: -44.768 tors. eta vs tors. theta energy: -91.016 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -923.220688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.220688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.235586 (E_RNA) where: Base-Base interactions energy: -655.746 where: short stacking energy: -281.269 Base-Backbone interact. energy: -1.412 local terms energy: -272.077565 where: bonds (distance) C4'-P energy: -57.977 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -66.211 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -59.375 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -915.700216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.700216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.383556 (E_RNA) where: Base-Base interactions energy: -638.289 where: short stacking energy: -252.832 Base-Backbone interact. energy: -0.996 local terms energy: -283.098631 where: bonds (distance) C4'-P energy: -64.836 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -58.795 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -66.562 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1449.750419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.750419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.106811 (E_RNA) where: Base-Base interactions energy: -1020.783 where: short stacking energy: -448.873 Base-Backbone interact. energy: -2.021 local terms energy: -427.303560 where: bonds (distance) C4'-P energy: -77.338 bonds (distance) P-C4' energy: -67.525 flat angles C4'-P-C4' energy: -88.059 flat angles P-C4'-P energy: -59.508 tors. eta vs tors. theta energy: -134.873 Dist. restrs. and SS energy: 0.356 (S_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: 354 Temperature: 0.950000 Total energy: -1416.124938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.124938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.946670 (E_RNA) where: Base-Base interactions energy: -995.579 where: short stacking energy: -417.005 Base-Backbone interact. energy: -2.989 local terms energy: -418.378693 where: bonds (distance) C4'-P energy: -66.819 bonds (distance) P-C4' energy: -70.589 flat angles C4'-P-C4' energy: -87.634 flat angles P-C4'-P energy: -63.594 tors. eta vs tors. theta energy: -129.741 Dist. restrs. and SS energy: 0.822 (S_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: 354 Temperature: 1.000000 Total energy: -1400.046515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.046515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.592033 (E_RNA) where: Base-Base interactions energy: -988.009 where: short stacking energy: -422.933 Base-Backbone interact. energy: 0.211 local terms energy: -412.794110 where: bonds (distance) C4'-P energy: -72.274 bonds (distance) P-C4' energy: -68.715 flat angles C4'-P-C4' energy: -86.994 flat angles P-C4'-P energy: -56.768 tors. eta vs tors. theta energy: -128.043 Dist. restrs. and SS energy: 0.546 (S_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: 354 Temperature: 1.050000 Total energy: -1358.103651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.103651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.707350 (E_RNA) where: Base-Base interactions energy: -975.816 where: short stacking energy: -405.598 Base-Backbone interact. energy: -1.828 local terms energy: -381.062953 where: bonds (distance) C4'-P energy: -61.919 bonds (distance) P-C4' energy: -68.001 flat angles C4'-P-C4' energy: -76.697 flat angles P-C4'-P energy: -55.591 tors. eta vs tors. theta energy: -118.856 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1303.927248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.927248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.594771 (E_RNA) where: Base-Base interactions energy: -924.686 where: short stacking energy: -399.206 Base-Backbone interact. energy: -1.372 local terms energy: -378.536137 where: bonds (distance) C4'-P energy: -65.222 bonds (distance) P-C4' energy: -70.852 flat angles C4'-P-C4' energy: -79.839 flat angles P-C4'-P energy: -46.568 tors. eta vs tors. theta energy: -116.055 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1218.924632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.924632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.542975 (E_RNA) where: Base-Base interactions energy: -848.509 where: short stacking energy: -365.422 Base-Backbone interact. energy: -0.540 local terms energy: -370.493518 where: bonds (distance) C4'-P energy: -67.806 bonds (distance) P-C4' energy: -60.073 flat angles C4'-P-C4' energy: -77.484 flat angles P-C4'-P energy: -55.199 tors. eta vs tors. theta energy: -109.932 Dist. restrs. and SS energy: 0.618 (S_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: 354 Temperature: 1.200000 Total energy: -1237.995220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.995220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.742704 (E_RNA) where: Base-Base interactions energy: -884.117 where: short stacking energy: -360.001 Base-Backbone interact. energy: -0.942 local terms energy: -353.684076 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -70.798 flat angles C4'-P-C4' energy: -80.139 flat angles P-C4'-P energy: -45.963 tors. eta vs tors. theta energy: -103.468 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1186.762877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.762877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.782262 (E_RNA) where: Base-Base interactions energy: -835.113 where: short stacking energy: -351.987 Base-Backbone interact. energy: -1.185 local terms energy: -351.484400 where: bonds (distance) C4'-P energy: -71.031 bonds (distance) P-C4' energy: -58.194 flat angles C4'-P-C4' energy: -68.090 flat angles P-C4'-P energy: -56.595 tors. eta vs tors. theta energy: -97.573 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -995.533184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.533184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.527294 (E_RNA) where: Base-Base interactions energy: -702.583 where: short stacking energy: -289.016 Base-Backbone interact. energy: -2.879 local terms energy: -293.065093 where: bonds (distance) C4'-P energy: -51.742 bonds (distance) P-C4' energy: -73.801 flat angles C4'-P-C4' energy: -64.644 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -65.120 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -895.787528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.787528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.372898 (E_RNA) where: Base-Base interactions energy: -638.851 where: short stacking energy: -263.716 Base-Backbone interact. energy: 3.962 local terms energy: -271.483660 where: bonds (distance) C4'-P energy: -53.429 bonds (distance) P-C4' energy: -60.858 flat angles C4'-P-C4' energy: -61.755 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -61.925 Dist. restrs. and SS energy: 10.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1458.181391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.181391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.721809 (E_RNA) where: Base-Base interactions energy: -1027.691 where: short stacking energy: -463.488 Base-Backbone interact. energy: -0.843 local terms energy: -430.187318 where: bonds (distance) C4'-P energy: -74.753 bonds (distance) P-C4' energy: -72.586 flat angles C4'-P-C4' energy: -87.646 flat angles P-C4'-P energy: -59.373 tors. eta vs tors. theta energy: -135.829 Dist. restrs. and SS energy: 0.540 (S_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: 355 Temperature: 0.950000 Total energy: -1408.604949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.604949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.504253 (E_RNA) where: Base-Base interactions energy: -999.838 where: short stacking energy: -431.866 Base-Backbone interact. energy: 1.156 local terms energy: -410.821712 where: bonds (distance) C4'-P energy: -59.824 bonds (distance) P-C4' energy: -80.584 flat angles C4'-P-C4' energy: -84.038 flat angles P-C4'-P energy: -64.711 tors. eta vs tors. theta energy: -121.664 Dist. restrs. and SS energy: 0.899 (S_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: 355 Temperature: 1.000000 Total energy: -1373.769630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.769630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.408971 (E_RNA) where: Base-Base interactions energy: -970.551 where: short stacking energy: -436.061 Base-Backbone interact. energy: 1.025 local terms energy: -404.883171 where: bonds (distance) C4'-P energy: -73.353 bonds (distance) P-C4' energy: -68.568 flat angles C4'-P-C4' energy: -90.135 flat angles P-C4'-P energy: -48.374 tors. eta vs tors. theta energy: -124.453 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1306.228188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.228188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.739383 (E_RNA) where: Base-Base interactions energy: -923.081 where: short stacking energy: -393.032 Base-Backbone interact. energy: -0.407 local terms energy: -383.251348 where: bonds (distance) C4'-P energy: -80.427 bonds (distance) P-C4' energy: -58.273 flat angles C4'-P-C4' energy: -82.003 flat angles P-C4'-P energy: -54.890 tors. eta vs tors. theta energy: -107.659 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1348.416238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.416238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.265737 (E_RNA) where: Base-Base interactions energy: -962.368 where: short stacking energy: -406.916 Base-Backbone interact. energy: -0.183 local terms energy: -386.714084 where: bonds (distance) C4'-P energy: -69.558 bonds (distance) P-C4' energy: -59.483 flat angles C4'-P-C4' energy: -90.767 flat angles P-C4'-P energy: -49.846 tors. eta vs tors. theta energy: -117.060 Dist. restrs. and SS energy: 0.849 (S_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: 355 Temperature: 1.150000 Total energy: -1244.344195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.344195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.408851 (E_RNA) where: Base-Base interactions energy: -885.799 where: short stacking energy: -389.975 Base-Backbone interact. energy: -0.773 local terms energy: -358.837195 where: bonds (distance) C4'-P energy: -56.687 bonds (distance) P-C4' energy: -68.735 flat angles C4'-P-C4' energy: -72.860 flat angles P-C4'-P energy: -50.899 tors. eta vs tors. theta energy: -109.656 Dist. restrs. and SS energy: 1.065 (S_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: 355 Temperature: 1.200000 Total energy: -1227.719312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.719312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.606897 (E_RNA) where: Base-Base interactions energy: -857.044 where: short stacking energy: -381.030 Base-Backbone interact. energy: -0.505 local terms energy: -371.058596 where: bonds (distance) C4'-P energy: -64.942 bonds (distance) P-C4' energy: -70.905 flat angles C4'-P-C4' energy: -79.009 flat angles P-C4'-P energy: -45.351 tors. eta vs tors. theta energy: -110.851 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1203.855544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.855544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.744751 (E_RNA) where: Base-Base interactions energy: -847.544 where: short stacking energy: -362.588 Base-Backbone interact. energy: -1.211 local terms energy: -355.989541 where: bonds (distance) C4'-P energy: -55.256 bonds (distance) P-C4' energy: -74.257 flat angles C4'-P-C4' energy: -77.618 flat angles P-C4'-P energy: -47.804 tors. eta vs tors. theta energy: -101.054 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. 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: -966.049825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.049825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.750819 (E_RNA) where: Base-Base interactions energy: -696.990 where: short stacking energy: -297.309 Base-Backbone interact. energy: 1.658 local terms energy: -274.418758 where: bonds (distance) C4'-P energy: -58.493 bonds (distance) P-C4' energy: -71.197 flat angles C4'-P-C4' energy: -57.722 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -63.977 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -888.447761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.447761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.106909 (E_RNA) where: Base-Base interactions energy: -637.925 where: short stacking energy: -250.351 Base-Backbone interact. energy: -2.535 local terms energy: -252.646435 where: bonds (distance) C4'-P energy: -62.453 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -59.999 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1464.326486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.326486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.579154 (E_RNA) where: Base-Base interactions energy: -1034.437 where: short stacking energy: -457.315 Base-Backbone interact. energy: 3.489 local terms energy: -433.630392 where: bonds (distance) C4'-P energy: -79.186 bonds (distance) P-C4' energy: -80.101 flat angles C4'-P-C4' energy: -86.345 flat angles P-C4'-P energy: -59.024 tors. eta vs tors. theta energy: -128.974 Dist. restrs. and SS energy: 0.253 (S_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: 356 Temperature: 0.950000 Total energy: -1407.284990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.284990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.176507 (E_RNA) where: Base-Base interactions energy: -999.568 where: short stacking energy: -445.196 Base-Backbone interact. energy: -0.579 local terms energy: -408.029372 where: bonds (distance) C4'-P energy: -73.214 bonds (distance) P-C4' energy: -62.849 flat angles C4'-P-C4' energy: -87.369 flat angles P-C4'-P energy: -56.606 tors. eta vs tors. theta energy: -127.992 Dist. restrs. and SS energy: 0.892 (S_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: 356 Temperature: 1.000000 Total energy: -1364.669438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.669438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.960027 (E_RNA) where: Base-Base interactions energy: -963.189 where: short stacking energy: -416.681 Base-Backbone interact. energy: -1.920 local terms energy: -399.850620 where: bonds (distance) C4'-P energy: -64.050 bonds (distance) P-C4' energy: -65.113 flat angles C4'-P-C4' energy: -90.510 flat angles P-C4'-P energy: -62.710 tors. eta vs tors. theta energy: -117.468 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1337.466200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.466200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.170116 (E_RNA) where: Base-Base interactions energy: -952.183 where: short stacking energy: -422.354 Base-Backbone interact. energy: -1.550 local terms energy: -384.436895 where: bonds (distance) C4'-P energy: -61.938 bonds (distance) P-C4' energy: -75.334 flat angles C4'-P-C4' energy: -81.228 flat angles P-C4'-P energy: -46.821 tors. eta vs tors. theta energy: -119.116 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1328.653411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.653411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.255893 (E_RNA) where: Base-Base interactions energy: -945.794 where: short stacking energy: -383.429 Base-Backbone interact. energy: 2.793 local terms energy: -386.255025 where: bonds (distance) C4'-P energy: -67.005 bonds (distance) P-C4' energy: -68.636 flat angles C4'-P-C4' energy: -78.918 flat angles P-C4'-P energy: -59.152 tors. eta vs tors. theta energy: -112.545 Dist. restrs. and SS energy: 0.602 (S_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: 356 Temperature: 1.150000 Total energy: -1244.169074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.169074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.874093 (E_RNA) where: Base-Base interactions energy: -862.739 where: short stacking energy: -359.203 Base-Backbone interact. energy: 1.140 local terms energy: -383.274955 where: bonds (distance) C4'-P energy: -60.696 bonds (distance) P-C4' energy: -77.514 flat angles C4'-P-C4' energy: -79.036 flat angles P-C4'-P energy: -52.820 tors. eta vs tors. theta energy: -113.208 Dist. restrs. and SS energy: 0.705 (S_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: 356 Temperature: 1.200000 Total energy: -1205.835865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.835865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.327440 (E_RNA) where: Base-Base interactions energy: -849.135 where: short stacking energy: -359.343 Base-Backbone interact. energy: -1.190 local terms energy: -356.001959 where: bonds (distance) C4'-P energy: -66.263 bonds (distance) P-C4' energy: -62.410 flat angles C4'-P-C4' energy: -79.426 flat angles P-C4'-P energy: -51.097 tors. eta vs tors. theta energy: -96.806 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1218.171851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.171851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.986996 (E_RNA) where: Base-Base interactions energy: -879.061 where: short stacking energy: -374.265 Base-Backbone interact. energy: -1.340 local terms energy: -338.586120 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -74.119 flat angles P-C4'-P energy: -50.462 tors. eta vs tors. theta energy: -108.113 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -910.155677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.155677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.044182 (E_RNA) where: Base-Base interactions energy: -649.216 where: short stacking energy: -253.944 Base-Backbone interact. energy: 1.414 local terms energy: -271.241534 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -59.233 flat angles C4'-P-C4' energy: -75.040 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -54.486 Dist. restrs. and SS energy: 8.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -924.272306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.272306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.575803 (E_RNA) where: Base-Base interactions energy: -640.623 where: short stacking energy: -260.639 Base-Backbone interact. energy: -0.867 local terms energy: -288.085421 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -64.743 flat angles C4'-P-C4' energy: -81.744 flat angles P-C4'-P energy: -42.489 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1454.089581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.089581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.631723 (E_RNA) where: Base-Base interactions energy: -1016.516 where: short stacking energy: -435.257 Base-Backbone interact. energy: -1.260 local terms energy: -436.856179 where: bonds (distance) C4'-P energy: -74.356 bonds (distance) P-C4' energy: -83.200 flat angles C4'-P-C4' energy: -92.803 flat angles P-C4'-P energy: -60.285 tors. eta vs tors. theta energy: -126.212 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1396.888188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.888188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.393359 (E_RNA) where: Base-Base interactions energy: -983.027 where: short stacking energy: -425.511 Base-Backbone interact. energy: -1.997 local terms energy: -412.369368 where: bonds (distance) C4'-P energy: -67.709 bonds (distance) P-C4' energy: -69.730 flat angles C4'-P-C4' energy: -82.425 flat angles P-C4'-P energy: -62.199 tors. eta vs tors. theta energy: -130.306 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1366.733076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.733076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.046564 (E_RNA) where: Base-Base interactions energy: -956.585 where: short stacking energy: -429.997 Base-Backbone interact. energy: -1.160 local terms energy: -409.301715 where: bonds (distance) C4'-P energy: -64.096 bonds (distance) P-C4' energy: -71.472 flat angles C4'-P-C4' energy: -89.832 flat angles P-C4'-P energy: -55.906 tors. eta vs tors. theta energy: -127.996 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1354.723189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.723189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.407957 (E_RNA) where: Base-Base interactions energy: -955.137 where: short stacking energy: -415.272 Base-Backbone interact. energy: -1.437 local terms energy: -398.834120 where: bonds (distance) C4'-P energy: -63.121 bonds (distance) P-C4' energy: -70.921 flat angles C4'-P-C4' energy: -88.807 flat angles P-C4'-P energy: -57.438 tors. eta vs tors. theta energy: -118.547 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1305.577269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.577269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.188361 (E_RNA) where: Base-Base interactions energy: -917.585 where: short stacking energy: -387.347 Base-Backbone interact. energy: -1.135 local terms energy: -387.468338 where: bonds (distance) C4'-P energy: -71.831 bonds (distance) P-C4' energy: -67.792 flat angles C4'-P-C4' energy: -76.376 flat angles P-C4'-P energy: -56.648 tors. eta vs tors. theta energy: -114.822 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1237.602294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.602294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.109772 (E_RNA) where: Base-Base interactions energy: -876.276 where: short stacking energy: -356.813 Base-Backbone interact. energy: -0.524 local terms energy: -361.310136 where: bonds (distance) C4'-P energy: -54.765 bonds (distance) P-C4' energy: -70.447 flat angles C4'-P-C4' energy: -77.230 flat angles P-C4'-P energy: -56.301 tors. eta vs tors. theta energy: -102.568 Dist. restrs. and SS energy: 0.507 (S_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: 357 Temperature: 1.200000 Total energy: -1194.035554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.035554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.238547 (E_RNA) where: Base-Base interactions energy: -858.442 where: short stacking energy: -364.780 Base-Backbone interact. energy: 0.083 local terms energy: -336.880255 where: bonds (distance) C4'-P energy: -76.979 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -65.443 flat angles P-C4'-P energy: -43.874 tors. eta vs tors. theta energy: -104.021 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1186.387096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.387096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.538513 (E_RNA) where: Base-Base interactions energy: -853.520 where: short stacking energy: -363.451 Base-Backbone interact. energy: -1.796 local terms energy: -332.222645 where: bonds (distance) C4'-P energy: -60.920 bonds (distance) P-C4' energy: -60.887 flat angles C4'-P-C4' energy: -76.069 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -103.910 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -942.028707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.028707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.206701 (E_RNA) where: Base-Base interactions energy: -675.403 where: short stacking energy: -275.959 Base-Backbone interact. energy: 0.799 local terms energy: -277.602564 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -68.710 flat angles C4'-P-C4' energy: -64.366 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -56.460 Dist. restrs. and SS energy: 10.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -930.929051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.929051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.057948 (E_RNA) where: Base-Base interactions energy: -675.351 where: short stacking energy: -269.917 Base-Backbone interact. energy: 1.257 local terms energy: -258.963944 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -58.419 flat angles C4'-P-C4' energy: -73.286 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -63.182 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1453.903440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.903440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.993060 (E_RNA) where: Base-Base interactions energy: -1005.919 where: short stacking energy: -436.494 Base-Backbone interact. energy: -0.956 local terms energy: -447.118183 where: bonds (distance) C4'-P energy: -85.133 bonds (distance) P-C4' energy: -80.184 flat angles C4'-P-C4' energy: -90.289 flat angles P-C4'-P energy: -67.893 tors. eta vs tors. theta energy: -123.620 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1426.066116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.066116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.868719 (E_RNA) where: Base-Base interactions energy: -1012.702 where: short stacking energy: -447.448 Base-Backbone interact. energy: -0.472 local terms energy: -413.694537 where: bonds (distance) C4'-P energy: -79.707 bonds (distance) P-C4' energy: -66.876 flat angles C4'-P-C4' energy: -76.068 flat angles P-C4'-P energy: -62.393 tors. eta vs tors. theta energy: -128.651 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1390.379820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.379820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.419813 (E_RNA) where: Base-Base interactions energy: -970.436 where: short stacking energy: -426.425 Base-Backbone interact. energy: -2.180 local terms energy: -418.803771 where: bonds (distance) C4'-P energy: -79.601 bonds (distance) P-C4' energy: -71.505 flat angles C4'-P-C4' energy: -90.129 flat angles P-C4'-P energy: -50.553 tors. eta vs tors. theta energy: -127.017 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1366.767067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.767067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.550426 (E_RNA) where: Base-Base interactions energy: -967.753 where: short stacking energy: -433.043 Base-Backbone interact. energy: -1.697 local terms energy: -398.100006 where: bonds (distance) C4'-P energy: -55.174 bonds (distance) P-C4' energy: -69.010 flat angles C4'-P-C4' energy: -89.023 flat angles P-C4'-P energy: -52.222 tors. eta vs tors. theta energy: -132.671 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. 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: -1303.962228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.962228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.597086 (E_RNA) where: Base-Base interactions energy: -912.661 where: short stacking energy: -395.444 Base-Backbone interact. energy: -0.449 local terms energy: -391.487101 where: bonds (distance) C4'-P energy: -74.801 bonds (distance) P-C4' energy: -79.062 flat angles C4'-P-C4' energy: -78.769 flat angles P-C4'-P energy: -43.440 tors. eta vs tors. theta energy: -115.415 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1256.455530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.455530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.926194 (E_RNA) where: Base-Base interactions energy: -879.018 where: short stacking energy: -350.946 Base-Backbone interact. energy: -1.047 local terms energy: -376.860679 where: bonds (distance) C4'-P energy: -64.336 bonds (distance) P-C4' energy: -70.198 flat angles C4'-P-C4' energy: -77.260 flat angles P-C4'-P energy: -55.410 tors. eta vs tors. theta energy: -109.656 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1251.283825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.283825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.026092 (E_RNA) where: Base-Base interactions energy: -883.782 where: short stacking energy: -367.239 Base-Backbone interact. energy: 0.961 local terms energy: -369.205883 where: bonds (distance) C4'-P energy: -58.944 bonds (distance) P-C4' energy: -71.280 flat angles C4'-P-C4' energy: -76.541 flat angles P-C4'-P energy: -53.719 tors. eta vs tors. theta energy: -108.722 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1157.009210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.009210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.128556 (E_RNA) where: Base-Base interactions energy: -819.558 where: short stacking energy: -335.652 Base-Backbone interact. energy: -1.230 local terms energy: -337.340090 where: bonds (distance) C4'-P energy: -53.778 bonds (distance) P-C4' energy: -68.671 flat angles C4'-P-C4' energy: -64.071 flat angles P-C4'-P energy: -50.447 tors. eta vs tors. theta energy: -100.373 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -946.338111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.338111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.869328 (E_RNA) where: Base-Base interactions energy: -652.837 where: short stacking energy: -260.080 Base-Backbone interact. energy: -1.208 local terms energy: -299.823858 where: bonds (distance) C4'-P energy: -58.267 bonds (distance) P-C4' energy: -72.703 flat angles C4'-P-C4' energy: -70.850 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -63.615 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -927.693714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.693714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.250485 (E_RNA) where: Base-Base interactions energy: -634.272 where: short stacking energy: -255.914 Base-Backbone interact. energy: -0.307 local terms energy: -296.671001 where: bonds (distance) C4'-P energy: -63.724 bonds (distance) P-C4' energy: -66.696 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -45.968 tors. eta vs tors. theta energy: -68.167 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1429.957527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.957527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.181317 (E_RNA) where: Base-Base interactions energy: -990.664 where: short stacking energy: -440.731 Base-Backbone interact. energy: -1.605 local terms energy: -437.911788 where: bonds (distance) C4'-P energy: -69.525 bonds (distance) P-C4' energy: -80.172 flat angles C4'-P-C4' energy: -90.250 flat angles P-C4'-P energy: -67.592 tors. eta vs tors. theta energy: -130.373 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1407.712646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.712646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.447454 (E_RNA) where: Base-Base interactions energy: -989.572 where: short stacking energy: -442.827 Base-Backbone interact. energy: -1.212 local terms energy: -417.663106 where: bonds (distance) C4'-P energy: -68.580 bonds (distance) P-C4' energy: -70.323 flat angles C4'-P-C4' energy: -91.360 flat angles P-C4'-P energy: -61.594 tors. eta vs tors. theta energy: -125.807 Dist. restrs. and SS energy: 0.735 (S_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: 359 Temperature: 1.000000 Total energy: -1395.189882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.189882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.466050 (E_RNA) where: Base-Base interactions energy: -999.139 where: short stacking energy: -452.329 Base-Backbone interact. energy: -1.066 local terms energy: -395.261195 where: bonds (distance) C4'-P energy: -69.085 bonds (distance) P-C4' energy: -59.641 flat angles C4'-P-C4' energy: -84.946 flat angles P-C4'-P energy: -52.411 tors. eta vs tors. theta energy: -129.177 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1343.857596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.857596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.121868 (E_RNA) where: Base-Base interactions energy: -972.096 where: short stacking energy: -413.866 Base-Backbone interact. energy: -2.034 local terms energy: -369.992163 where: bonds (distance) C4'-P energy: -52.547 bonds (distance) P-C4' energy: -64.116 flat angles C4'-P-C4' energy: -79.360 flat angles P-C4'-P energy: -54.492 tors. eta vs tors. theta energy: -119.476 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. 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: -1295.074347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.074347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.794151 (E_RNA) where: Base-Base interactions energy: -910.889 where: short stacking energy: -392.999 Base-Backbone interact. energy: -1.284 local terms energy: -383.620994 where: bonds (distance) C4'-P energy: -68.573 bonds (distance) P-C4' energy: -67.746 flat angles C4'-P-C4' energy: -81.566 flat angles P-C4'-P energy: -55.242 tors. eta vs tors. theta energy: -110.494 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1259.321957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.321957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.874448 (E_RNA) where: Base-Base interactions energy: -888.726 where: short stacking energy: -366.851 Base-Backbone interact. energy: -0.654 local terms energy: -370.494709 where: bonds (distance) C4'-P energy: -69.308 bonds (distance) P-C4' energy: -61.136 flat angles C4'-P-C4' energy: -75.937 flat angles P-C4'-P energy: -55.540 tors. eta vs tors. theta energy: -108.574 Dist. restrs. and SS energy: 0.552 (S_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: -1246.412974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.412974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.259757 (E_RNA) where: Base-Base interactions energy: -865.635 where: short stacking energy: -368.774 Base-Backbone interact. energy: -0.840 local terms energy: -380.784973 where: bonds (distance) C4'-P energy: -73.767 bonds (distance) P-C4' energy: -67.228 flat angles C4'-P-C4' energy: -69.338 flat angles P-C4'-P energy: -57.420 tors. eta vs tors. theta energy: -113.032 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1117.674379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.674379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.711555 (E_RNA) where: Base-Base interactions energy: -796.720 where: short stacking energy: -339.895 Base-Backbone interact. energy: -0.974 local terms energy: -321.017106 where: bonds (distance) C4'-P energy: -57.543 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -66.986 flat angles P-C4'-P energy: -52.290 tors. eta vs tors. theta energy: -88.991 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -963.096128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.096128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.164209 (E_RNA) where: Base-Base interactions energy: -646.994 where: short stacking energy: -266.390 Base-Backbone interact. energy: -0.567 local terms energy: -320.602332 where: bonds (distance) C4'-P energy: -76.775 bonds (distance) P-C4' energy: -75.929 flat angles C4'-P-C4' energy: -70.700 flat angles P-C4'-P energy: -46.345 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -955.075434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.075434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.697312 (E_RNA) where: Base-Base interactions energy: -669.107 where: short stacking energy: -261.360 Base-Backbone interact. energy: 1.082 local terms energy: -293.671538 where: bonds (distance) C4'-P energy: -57.176 bonds (distance) P-C4' energy: -65.842 flat angles C4'-P-C4' energy: -60.087 flat angles P-C4'-P energy: -42.537 tors. eta vs tors. theta energy: -68.031 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1443.495989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.495989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.718847 (E_RNA) where: Base-Base interactions energy: -1007.391 where: short stacking energy: -425.846 Base-Backbone interact. energy: -0.998 local terms energy: -435.330440 where: bonds (distance) C4'-P energy: -78.010 bonds (distance) P-C4' energy: -82.249 flat angles C4'-P-C4' energy: -86.422 flat angles P-C4'-P energy: -60.150 tors. eta vs tors. theta energy: -128.499 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1426.453488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.453488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.144810 (E_RNA) where: Base-Base interactions energy: -1015.847 where: short stacking energy: -445.883 Base-Backbone interact. energy: -0.474 local terms energy: -410.823485 where: bonds (distance) C4'-P energy: -74.050 bonds (distance) P-C4' energy: -63.988 flat angles C4'-P-C4' energy: -91.259 flat angles P-C4'-P energy: -56.306 tors. eta vs tors. theta energy: -125.221 Dist. restrs. and SS energy: 0.691 (S_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: 360 Temperature: 1.000000 Total energy: -1376.083034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.083034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.726730 (E_RNA) where: Base-Base interactions energy: -971.717 where: short stacking energy: -433.067 Base-Backbone interact. energy: -0.796 local terms energy: -404.214046 where: bonds (distance) C4'-P energy: -67.179 bonds (distance) P-C4' energy: -72.307 flat angles C4'-P-C4' energy: -86.993 flat angles P-C4'-P energy: -50.974 tors. eta vs tors. theta energy: -126.762 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1349.930192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.930192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.575527 (E_RNA) where: Base-Base interactions energy: -948.914 where: short stacking energy: -391.323 Base-Backbone interact. energy: -1.862 local terms energy: -399.799568 where: bonds (distance) C4'-P energy: -65.294 bonds (distance) P-C4' energy: -79.846 flat angles C4'-P-C4' energy: -81.374 flat angles P-C4'-P energy: -52.803 tors. eta vs tors. theta energy: -120.482 Dist. restrs. and SS energy: 0.645 (S_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: 360 Temperature: 1.100000 Total energy: -1267.364758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.364758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.936438 (E_RNA) where: Base-Base interactions energy: -885.408 where: short stacking energy: -376.979 Base-Backbone interact. energy: -1.624 local terms energy: -380.904131 where: bonds (distance) C4'-P energy: -68.800 bonds (distance) P-C4' energy: -64.918 flat angles C4'-P-C4' energy: -83.199 flat angles P-C4'-P energy: -50.517 tors. eta vs tors. theta energy: -113.471 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1256.416396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.416396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.458207 (E_RNA) where: Base-Base interactions energy: -886.027 where: short stacking energy: -372.771 Base-Backbone interact. energy: 0.971 local terms energy: -372.402463 where: bonds (distance) C4'-P energy: -67.055 bonds (distance) P-C4' energy: -70.381 flat angles C4'-P-C4' energy: -75.831 flat angles P-C4'-P energy: -51.942 tors. eta vs tors. theta energy: -107.193 Dist. restrs. and SS energy: 1.042 (S_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: 360 Temperature: 1.200000 Total energy: -1186.456178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.456178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.663460 (E_RNA) where: Base-Base interactions energy: -857.750 where: short stacking energy: -354.065 Base-Backbone interact. energy: -1.301 local terms energy: -328.612583 where: bonds (distance) C4'-P energy: -70.253 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -72.403 flat angles P-C4'-P energy: -45.864 tors. eta vs tors. theta energy: -92.468 Dist. restrs. and SS energy: 1.207 (S_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: 360 Temperature: 1.250000 Total energy: -1173.768715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.768715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.666478 (E_RNA) where: Base-Base interactions energy: -835.700 where: short stacking energy: -357.323 Base-Backbone interact. energy: -1.495 local terms energy: -338.471196 where: bonds (distance) C4'-P energy: -55.636 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -75.860 flat angles P-C4'-P energy: -42.174 tors. eta vs tors. theta energy: -109.135 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. 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: -978.695644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.695644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.091402 (E_RNA) where: Base-Base interactions energy: -678.076 where: short stacking energy: -285.790 Base-Backbone interact. energy: 1.091 local terms energy: -309.106066 where: bonds (distance) C4'-P energy: -63.291 bonds (distance) P-C4' energy: -62.554 flat angles C4'-P-C4' energy: -65.171 flat angles P-C4'-P energy: -46.056 tors. eta vs tors. theta energy: -72.033 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -937.009291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.009291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.333152 (E_RNA) where: Base-Base interactions energy: -651.524 where: short stacking energy: -275.148 Base-Backbone interact. energy: 6.212 local terms energy: -297.021044 where: bonds (distance) C4'-P energy: -72.995 bonds (distance) P-C4' energy: -57.321 flat angles C4'-P-C4' energy: -63.085 flat angles P-C4'-P energy: -43.655 tors. eta vs tors. theta energy: -59.965 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1456.666063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.666063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.159702 (E_RNA) where: Base-Base interactions energy: -1024.197 where: short stacking energy: -464.184 Base-Backbone interact. energy: -0.520 local terms energy: -432.442324 where: bonds (distance) C4'-P energy: -63.443 bonds (distance) P-C4' energy: -81.014 flat angles C4'-P-C4' energy: -90.122 flat angles P-C4'-P energy: -67.568 tors. eta vs tors. theta energy: -130.294 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1408.684746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.684746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.116197 (E_RNA) where: Base-Base interactions energy: -997.408 where: short stacking energy: -427.194 Base-Backbone interact. energy: -1.768 local terms energy: -409.940971 where: bonds (distance) C4'-P energy: -71.845 bonds (distance) P-C4' energy: -56.468 flat angles C4'-P-C4' energy: -91.840 flat angles P-C4'-P energy: -67.059 tors. eta vs tors. theta energy: -122.729 Dist. restrs. and SS energy: 0.431 (S_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: 361 Temperature: 1.000000 Total energy: -1368.565113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.565113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.915062 (E_RNA) where: Base-Base interactions energy: -960.485 where: short stacking energy: -417.369 Base-Backbone interact. energy: -0.829 local terms energy: -407.601472 where: bonds (distance) C4'-P energy: -69.410 bonds (distance) P-C4' energy: -72.641 flat angles C4'-P-C4' energy: -92.391 flat angles P-C4'-P energy: -55.356 tors. eta vs tors. theta energy: -117.803 Dist. restrs. and SS energy: 0.350 (S_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: 361 Temperature: 1.050000 Total energy: -1315.897877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.897877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.550176 (E_RNA) where: Base-Base interactions energy: -938.992 where: short stacking energy: -408.712 Base-Backbone interact. energy: -1.012 local terms energy: -376.546603 where: bonds (distance) C4'-P energy: -70.871 bonds (distance) P-C4' energy: -65.117 flat angles C4'-P-C4' energy: -70.106 flat angles P-C4'-P energy: -56.457 tors. eta vs tors. theta energy: -113.996 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1329.921446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.921446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.267221 (E_RNA) where: Base-Base interactions energy: -942.072 where: short stacking energy: -395.424 Base-Backbone interact. energy: -1.149 local terms energy: -387.046186 where: bonds (distance) C4'-P energy: -68.929 bonds (distance) P-C4' energy: -65.637 flat angles C4'-P-C4' energy: -86.412 flat angles P-C4'-P energy: -47.253 tors. eta vs tors. theta energy: -118.816 Dist. restrs. and SS energy: 0.346 (S_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: 361 Temperature: 1.150000 Total energy: -1281.990019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.990019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.726931 (E_RNA) where: Base-Base interactions energy: -919.575 where: short stacking energy: -391.000 Base-Backbone interact. energy: -1.681 local terms energy: -361.470133 where: bonds (distance) C4'-P energy: -67.128 bonds (distance) P-C4' energy: -57.912 flat angles C4'-P-C4' energy: -72.948 flat angles P-C4'-P energy: -58.766 tors. eta vs tors. theta energy: -104.715 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1214.205544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.205544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.778684 (E_RNA) where: Base-Base interactions energy: -850.671 where: short stacking energy: -364.349 Base-Backbone interact. energy: -0.331 local terms energy: -363.776992 where: bonds (distance) C4'-P energy: -60.914 bonds (distance) P-C4' energy: -67.669 flat angles C4'-P-C4' energy: -80.184 flat angles P-C4'-P energy: -54.031 tors. eta vs tors. theta energy: -100.979 Dist. restrs. and SS energy: 0.573 (S_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: 361 Temperature: 1.250000 Total energy: -1166.816514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.816514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.686548 (E_RNA) where: Base-Base interactions energy: -835.045 where: short stacking energy: -330.317 Base-Backbone interact. energy: -0.369 local terms energy: -332.272803 where: bonds (distance) C4'-P energy: -53.343 bonds (distance) P-C4' energy: -66.940 flat angles C4'-P-C4' energy: -76.177 flat angles P-C4'-P energy: -51.965 tors. eta vs tors. theta energy: -83.847 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. 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: -975.285050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.285050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.927437 (E_RNA) where: Base-Base interactions energy: -701.274 where: short stacking energy: -284.365 Base-Backbone interact. energy: -1.869 local terms energy: -278.784401 where: bonds (distance) C4'-P energy: -51.926 bonds (distance) P-C4' energy: -58.969 flat angles C4'-P-C4' energy: -65.269 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -66.197 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -910.988554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.988554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.493759 (E_RNA) where: Base-Base interactions energy: -634.107 where: short stacking energy: -262.752 Base-Backbone interact. energy: -1.384 local terms energy: -277.002680 where: bonds (distance) C4'-P energy: -53.111 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -71.570 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -65.834 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1415.740469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.740469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.340612 (E_RNA) where: Base-Base interactions energy: -994.592 where: short stacking energy: -434.983 Base-Backbone interact. energy: -1.000 local terms energy: -420.748182 where: bonds (distance) C4'-P energy: -70.690 bonds (distance) P-C4' energy: -72.984 flat angles C4'-P-C4' energy: -90.783 flat angles P-C4'-P energy: -63.238 tors. eta vs tors. theta energy: -123.053 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1421.215064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.215064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.541447 (E_RNA) where: Base-Base interactions energy: -995.860 where: short stacking energy: -436.524 Base-Backbone interact. energy: -1.099 local terms energy: -424.582489 where: bonds (distance) C4'-P energy: -62.641 bonds (distance) P-C4' energy: -76.505 flat angles C4'-P-C4' energy: -95.107 flat angles P-C4'-P energy: -56.953 tors. eta vs tors. theta energy: -133.377 Dist. restrs. and SS energy: 0.326 (S_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: 362 Temperature: 1.000000 Total energy: -1396.493665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.493665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.066395 (E_RNA) where: Base-Base interactions energy: -991.766 where: short stacking energy: -422.702 Base-Backbone interact. energy: 1.195 local terms energy: -406.495819 where: bonds (distance) C4'-P energy: -68.350 bonds (distance) P-C4' energy: -72.118 flat angles C4'-P-C4' energy: -81.668 flat angles P-C4'-P energy: -57.540 tors. eta vs tors. theta energy: -126.820 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1338.359778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.359778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.451584 (E_RNA) where: Base-Base interactions energy: -957.021 where: short stacking energy: -387.502 Base-Backbone interact. energy: -0.952 local terms energy: -381.478803 where: bonds (distance) C4'-P energy: -76.113 bonds (distance) P-C4' energy: -71.255 flat angles C4'-P-C4' energy: -78.400 flat angles P-C4'-P energy: -42.702 tors. eta vs tors. theta energy: -113.009 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1306.117826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.117826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.904758 (E_RNA) where: Base-Base interactions energy: -927.237 where: short stacking energy: -377.161 Base-Backbone interact. energy: -2.409 local terms energy: -377.259231 where: bonds (distance) C4'-P energy: -72.030 bonds (distance) P-C4' energy: -61.386 flat angles C4'-P-C4' energy: -80.978 flat angles P-C4'-P energy: -51.983 tors. eta vs tors. theta energy: -110.882 Dist. restrs. and SS energy: 0.787 (S_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: 362 Temperature: 1.150000 Total energy: -1274.792332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.792332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.447736 (E_RNA) where: Base-Base interactions energy: -884.564 where: short stacking energy: -378.755 Base-Backbone interact. energy: -2.988 local terms energy: -387.896159 where: bonds (distance) C4'-P energy: -72.791 bonds (distance) P-C4' energy: -66.665 flat angles C4'-P-C4' energy: -81.181 flat angles P-C4'-P energy: -56.907 tors. eta vs tors. theta energy: -110.351 Dist. restrs. and SS energy: 0.655 (S_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: -1213.972753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.972753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.827296 (E_RNA) where: Base-Base interactions energy: -881.427 where: short stacking energy: -346.691 Base-Backbone interact. energy: -1.304 local terms energy: -332.096481 where: bonds (distance) C4'-P energy: -57.766 bonds (distance) P-C4' energy: -65.202 flat angles C4'-P-C4' energy: -65.728 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -100.010 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1137.072290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.072290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.010759 (E_RNA) where: Base-Base interactions energy: -828.412 where: short stacking energy: -346.276 Base-Backbone interact. energy: -3.014 local terms energy: -306.584270 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -55.436 flat angles C4'-P-C4' energy: -66.913 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -94.827 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -950.127585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.127585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.315418 (E_RNA) where: Base-Base interactions energy: -654.563 where: short stacking energy: -261.432 Base-Backbone interact. energy: 1.731 local terms energy: -300.483595 where: bonds (distance) C4'-P energy: -55.605 bonds (distance) P-C4' energy: -62.043 flat angles C4'-P-C4' energy: -76.137 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -60.180 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -895.295176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.295176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.644202 (E_RNA) where: Base-Base interactions energy: -615.633 where: short stacking energy: -245.841 Base-Backbone interact. energy: -1.729 local terms energy: -283.282265 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -59.606 flat angles C4'-P-C4' energy: -73.393 flat angles P-C4'-P energy: -44.048 tors. eta vs tors. theta energy: -58.625 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1417.600496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.600496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.886585 (E_RNA) where: Base-Base interactions energy: -986.752 where: short stacking energy: -421.237 Base-Backbone interact. energy: -0.424 local terms energy: -430.710247 where: bonds (distance) C4'-P energy: -73.208 bonds (distance) P-C4' energy: -74.927 flat angles C4'-P-C4' energy: -91.870 flat angles P-C4'-P energy: -64.732 tors. eta vs tors. theta energy: -125.973 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1446.114688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.114688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.651633 (E_RNA) where: Base-Base interactions energy: -1007.575 where: short stacking energy: -433.034 Base-Backbone interact. energy: -0.959 local terms energy: -438.117867 where: bonds (distance) C4'-P energy: -81.203 bonds (distance) P-C4' energy: -80.373 flat angles C4'-P-C4' energy: -88.178 flat angles P-C4'-P energy: -57.772 tors. eta vs tors. theta energy: -130.592 Dist. restrs. and SS energy: 0.537 (S_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: 363 Temperature: 1.000000 Total energy: -1386.012368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.012368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.304594 (E_RNA) where: Base-Base interactions energy: -976.626 where: short stacking energy: -420.855 Base-Backbone interact. energy: 1.060 local terms energy: -410.738489 where: bonds (distance) C4'-P energy: -68.110 bonds (distance) P-C4' energy: -76.771 flat angles C4'-P-C4' energy: -85.798 flat angles P-C4'-P energy: -59.059 tors. eta vs tors. theta energy: -121.000 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1344.861457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.861457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.090610 (E_RNA) where: Base-Base interactions energy: -962.340 where: short stacking energy: -406.030 Base-Backbone interact. energy: -2.796 local terms energy: -379.954441 where: bonds (distance) C4'-P energy: -57.139 bonds (distance) P-C4' energy: -61.919 flat angles C4'-P-C4' energy: -86.201 flat angles P-C4'-P energy: -53.768 tors. eta vs tors. theta energy: -120.928 Dist. restrs. and SS energy: 0.229 (S_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: 363 Temperature: 1.100000 Total energy: -1285.205986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.205986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.732890 (E_RNA) where: Base-Base interactions energy: -901.249 where: short stacking energy: -375.902 Base-Backbone interact. energy: -1.317 local terms energy: -383.167567 where: bonds (distance) C4'-P energy: -74.854 bonds (distance) P-C4' energy: -59.968 flat angles C4'-P-C4' energy: -83.022 flat angles P-C4'-P energy: -59.431 tors. eta vs tors. theta energy: -105.893 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1237.844404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.844404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.764698 (E_RNA) where: Base-Base interactions energy: -873.750 where: short stacking energy: -363.126 Base-Backbone interact. energy: -0.728 local terms energy: -364.286140 where: bonds (distance) C4'-P energy: -59.059 bonds (distance) P-C4' energy: -72.698 flat angles C4'-P-C4' energy: -79.661 flat angles P-C4'-P energy: -49.635 tors. eta vs tors. theta energy: -103.233 Dist. restrs. and SS energy: 0.920 (S_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: 363 Temperature: 1.200000 Total energy: -1242.850908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.850908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.860604 (E_RNA) where: Base-Base interactions energy: -879.512 where: short stacking energy: -377.577 Base-Backbone interact. energy: 0.174 local terms energy: -364.522399 where: bonds (distance) C4'-P energy: -56.611 bonds (distance) P-C4' energy: -67.605 flat angles C4'-P-C4' energy: -74.660 flat angles P-C4'-P energy: -51.580 tors. eta vs tors. theta energy: -114.067 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1109.655267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.655267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.803293 (E_RNA) where: Base-Base interactions energy: -783.065 where: short stacking energy: -324.021 Base-Backbone interact. energy: 4.955 local terms energy: -333.693507 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -79.573 flat angles C4'-P-C4' energy: -79.226 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -82.937 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -969.309429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.309429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.371304 (E_RNA) where: Base-Base interactions energy: -671.109 where: short stacking energy: -284.794 Base-Backbone interact. energy: -2.567 local terms energy: -297.695373 where: bonds (distance) C4'-P energy: -50.148 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -72.483 flat angles P-C4'-P energy: -48.142 tors. eta vs tors. theta energy: -75.106 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -919.419529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.419529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.543198 (E_RNA) where: Base-Base interactions energy: -644.803 where: short stacking energy: -250.027 Base-Backbone interact. energy: 2.155 local terms energy: -282.896174 where: bonds (distance) C4'-P energy: -60.211 bonds (distance) P-C4' energy: -52.790 flat angles C4'-P-C4' energy: -72.529 flat angles P-C4'-P energy: -44.072 tors. eta vs tors. theta energy: -53.294 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1457.260144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.260144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.530721 (E_RNA) where: Base-Base interactions energy: -1028.345 where: short stacking energy: -451.174 Base-Backbone interact. energy: -2.462 local terms energy: -426.724134 where: bonds (distance) C4'-P energy: -69.761 bonds (distance) P-C4' energy: -76.969 flat angles C4'-P-C4' energy: -86.422 flat angles P-C4'-P energy: -63.749 tors. eta vs tors. theta energy: -129.823 Dist. restrs. and SS energy: 0.271 (S_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: 364 Temperature: 0.950000 Total energy: -1415.883195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.883195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.272653 (E_RNA) where: Base-Base interactions energy: -1015.881 where: short stacking energy: -440.760 Base-Backbone interact. energy: -2.935 local terms energy: -397.455947 where: bonds (distance) C4'-P energy: -61.082 bonds (distance) P-C4' energy: -67.190 flat angles C4'-P-C4' energy: -87.652 flat angles P-C4'-P energy: -56.685 tors. eta vs tors. theta energy: -124.847 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1409.621933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.621933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.002493 (E_RNA) where: Base-Base interactions energy: -984.949 where: short stacking energy: -433.658 Base-Backbone interact. energy: -1.358 local terms energy: -423.695457 where: bonds (distance) C4'-P energy: -73.513 bonds (distance) P-C4' energy: -81.212 flat angles C4'-P-C4' energy: -87.814 flat angles P-C4'-P energy: -58.834 tors. eta vs tors. theta energy: -122.323 Dist. restrs. and SS energy: 0.381 (S_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: 364 Temperature: 1.050000 Total energy: -1355.688072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.688072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.329740 (E_RNA) where: Base-Base interactions energy: -946.986 where: short stacking energy: -413.420 Base-Backbone interact. energy: -0.213 local terms energy: -409.131329 where: bonds (distance) C4'-P energy: -70.159 bonds (distance) P-C4' energy: -69.630 flat angles C4'-P-C4' energy: -86.842 flat angles P-C4'-P energy: -62.361 tors. eta vs tors. theta energy: -120.139 Dist. restrs. and SS energy: 0.642 (S_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: 364 Temperature: 1.100000 Total energy: -1309.002361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.002361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.720595 (E_RNA) where: Base-Base interactions energy: -929.199 where: short stacking energy: -399.424 Base-Backbone interact. energy: -1.202 local terms energy: -379.320110 where: bonds (distance) C4'-P energy: -78.353 bonds (distance) P-C4' energy: -68.154 flat angles C4'-P-C4' energy: -68.635 flat angles P-C4'-P energy: -55.751 tors. eta vs tors. theta energy: -108.427 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1246.945724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.945724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.612431 (E_RNA) where: Base-Base interactions energy: -884.416 where: short stacking energy: -387.922 Base-Backbone interact. energy: -2.241 local terms energy: -360.955535 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -64.629 flat angles C4'-P-C4' energy: -74.610 flat angles P-C4'-P energy: -59.576 tors. eta vs tors. theta energy: -114.249 Dist. restrs. and SS energy: 0.667 (S_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: 364 Temperature: 1.200000 Total energy: -1226.447611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.447611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.060502 (E_RNA) where: Base-Base interactions energy: -867.094 where: short stacking energy: -369.076 Base-Backbone interact. energy: 1.339 local terms energy: -361.306050 where: bonds (distance) C4'-P energy: -62.105 bonds (distance) P-C4' energy: -64.243 flat angles C4'-P-C4' energy: -74.423 flat angles P-C4'-P energy: -54.237 tors. eta vs tors. theta energy: -106.299 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1064.351634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.351634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.321178 (E_RNA) where: Base-Base interactions energy: -744.424 where: short stacking energy: -292.618 Base-Backbone interact. energy: -0.602 local terms energy: -320.294793 where: bonds (distance) C4'-P energy: -58.301 bonds (distance) P-C4' energy: -73.056 flat angles C4'-P-C4' energy: -70.272 flat angles P-C4'-P energy: -46.948 tors. eta vs tors. theta energy: -71.718 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -951.237712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.237712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.230044 (E_RNA) where: Base-Base interactions energy: -672.528 where: short stacking energy: -263.599 Base-Backbone interact. energy: -2.243 local terms energy: -281.458707 where: bonds (distance) C4'-P energy: -60.666 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -58.305 flat angles P-C4'-P energy: -41.648 tors. eta vs tors. theta energy: -62.863 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -901.067684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.067684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.343260 (E_RNA) where: Base-Base interactions energy: -636.817 where: short stacking energy: -280.663 Base-Backbone interact. energy: 2.134 local terms energy: -270.660366 where: bonds (distance) C4'-P energy: -60.251 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -69.631 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -66.611 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1466.776402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.776402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.948085 (E_RNA) where: Base-Base interactions energy: -1034.038 where: short stacking energy: -455.103 Base-Backbone interact. energy: -0.915 local terms energy: -431.995152 where: bonds (distance) C4'-P energy: -71.603 bonds (distance) P-C4' energy: -77.737 flat angles C4'-P-C4' energy: -86.954 flat angles P-C4'-P energy: -64.654 tors. eta vs tors. theta energy: -131.047 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1413.091728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.091728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.940877 (E_RNA) where: Base-Base interactions energy: -999.543 where: short stacking energy: -435.518 Base-Backbone interact. energy: -1.719 local terms energy: -412.679737 where: bonds (distance) C4'-P energy: -75.404 bonds (distance) P-C4' energy: -71.663 flat angles C4'-P-C4' energy: -91.143 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -120.717 Dist. restrs. and SS energy: 0.849 (S_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: 365 Temperature: 1.000000 Total energy: -1401.654427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.654427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.302634 (E_RNA) where: Base-Base interactions energy: -980.898 where: short stacking energy: -420.610 Base-Backbone interact. energy: -1.063 local terms energy: -420.341767 where: bonds (distance) C4'-P energy: -71.588 bonds (distance) P-C4' energy: -74.902 flat angles C4'-P-C4' energy: -85.587 flat angles P-C4'-P energy: -62.167 tors. eta vs tors. theta energy: -126.098 Dist. restrs. and SS energy: 0.648 (S_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: 365 Temperature: 1.050000 Total energy: -1373.051387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.051387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.220384 (E_RNA) where: Base-Base interactions energy: -951.511 where: short stacking energy: -421.426 Base-Backbone interact. energy: -0.593 local terms energy: -422.116402 where: bonds (distance) C4'-P energy: -76.966 bonds (distance) P-C4' energy: -73.923 flat angles C4'-P-C4' energy: -83.616 flat angles P-C4'-P energy: -61.690 tors. eta vs tors. theta energy: -125.921 Dist. restrs. and SS energy: 1.169 (S_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: 365 Temperature: 1.100000 Total energy: -1303.761526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.761526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.724460 (E_RNA) where: Base-Base interactions energy: -943.031 where: short stacking energy: -410.848 Base-Backbone interact. energy: -1.455 local terms energy: -360.238286 where: bonds (distance) C4'-P energy: -58.876 bonds (distance) P-C4' energy: -61.306 flat angles C4'-P-C4' energy: -77.689 flat angles P-C4'-P energy: -46.441 tors. eta vs tors. theta energy: -115.926 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1295.492061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.492061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.433308 (E_RNA) where: Base-Base interactions energy: -934.430 where: short stacking energy: -400.401 Base-Backbone interact. energy: -2.417 local terms energy: -359.586861 where: bonds (distance) C4'-P energy: -62.424 bonds (distance) P-C4' energy: -65.646 flat angles C4'-P-C4' energy: -72.330 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -116.813 Dist. restrs. and SS energy: 0.941 (S_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: 365 Temperature: 1.200000 Total energy: -1245.438099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.438099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.951099 (E_RNA) where: Base-Base interactions energy: -880.422 where: short stacking energy: -379.460 Base-Backbone interact. energy: -1.697 local terms energy: -363.831592 where: bonds (distance) C4'-P energy: -63.920 bonds (distance) P-C4' energy: -69.348 flat angles C4'-P-C4' energy: -74.356 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -113.357 Dist. restrs. and SS energy: 0.513 (S_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: 365 Temperature: 1.250000 Total energy: -1098.047033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.047033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.870673 (E_RNA) where: Base-Base interactions energy: -766.889 where: short stacking energy: -327.375 Base-Backbone interact. energy: -2.088 local terms energy: -329.893471 where: bonds (distance) C4'-P energy: -64.173 bonds (distance) P-C4' energy: -57.381 flat angles C4'-P-C4' energy: -73.919 flat angles P-C4'-P energy: -46.223 tors. eta vs tors. theta energy: -88.198 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -976.926605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.926605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.880206 (E_RNA) where: Base-Base interactions energy: -685.276 where: short stacking energy: -294.427 Base-Backbone interact. energy: -0.711 local terms energy: -294.893901 where: bonds (distance) C4'-P energy: -54.606 bonds (distance) P-C4' energy: -56.696 flat angles C4'-P-C4' energy: -68.789 flat angles P-C4'-P energy: -46.348 tors. eta vs tors. theta energy: -68.454 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -944.639614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.639614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.402810 (E_RNA) where: Base-Base interactions energy: -666.524 where: short stacking energy: -271.172 Base-Backbone interact. energy: -0.257 local terms energy: -279.621493 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -61.679 flat angles C4'-P-C4' energy: -71.182 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -58.393 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1448.026652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.026652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.230044 (E_RNA) where: Base-Base interactions energy: -1022.640 where: short stacking energy: -451.198 Base-Backbone interact. energy: -0.651 local terms energy: -424.938617 where: bonds (distance) C4'-P energy: -71.418 bonds (distance) P-C4' energy: -68.300 flat angles C4'-P-C4' energy: -88.875 flat angles P-C4'-P energy: -63.971 tors. eta vs tors. theta energy: -132.375 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1415.723793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.723793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.285025 (E_RNA) where: Base-Base interactions energy: -990.802 where: short stacking energy: -443.995 Base-Backbone interact. energy: -1.686 local terms energy: -423.796478 where: bonds (distance) C4'-P energy: -71.705 bonds (distance) P-C4' energy: -79.055 flat angles C4'-P-C4' energy: -90.722 flat angles P-C4'-P energy: -52.668 tors. eta vs tors. theta energy: -129.646 Dist. restrs. and SS energy: 0.561 (S_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: 366 Temperature: 1.000000 Total energy: -1381.667679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.667679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.562394 (E_RNA) where: Base-Base interactions energy: -981.281 where: short stacking energy: -427.716 Base-Backbone interact. energy: 0.068 local terms energy: -401.349316 where: bonds (distance) C4'-P energy: -57.685 bonds (distance) P-C4' energy: -77.422 flat angles C4'-P-C4' energy: -86.510 flat angles P-C4'-P energy: -53.420 tors. eta vs tors. theta energy: -126.312 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1365.474031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.474031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.252180 (E_RNA) where: Base-Base interactions energy: -971.742 where: short stacking energy: -415.392 Base-Backbone interact. energy: -1.831 local terms energy: -392.679096 where: bonds (distance) C4'-P energy: -62.851 bonds (distance) P-C4' energy: -64.319 flat angles C4'-P-C4' energy: -86.967 flat angles P-C4'-P energy: -54.423 tors. eta vs tors. theta energy: -124.119 Dist. restrs. and SS energy: 0.778 (S_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: 366 Temperature: 1.100000 Total energy: -1312.711102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.711102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.123906 (E_RNA) where: Base-Base interactions energy: -925.421 where: short stacking energy: -398.974 Base-Backbone interact. energy: -1.307 local terms energy: -386.396285 where: bonds (distance) C4'-P energy: -71.628 bonds (distance) P-C4' energy: -68.019 flat angles C4'-P-C4' energy: -74.480 flat angles P-C4'-P energy: -62.595 tors. eta vs tors. theta energy: -109.674 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1242.674256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.674256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.582361 (E_RNA) where: Base-Base interactions energy: -879.720 where: short stacking energy: -371.332 Base-Backbone interact. energy: 1.058 local terms energy: -364.920318 where: bonds (distance) C4'-P energy: -72.630 bonds (distance) P-C4' energy: -69.065 flat angles C4'-P-C4' energy: -75.122 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -106.621 Dist. restrs. and SS energy: 0.908 (S_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: 366 Temperature: 1.200000 Total energy: -1215.329900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.329900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.587277 (E_RNA) where: Base-Base interactions energy: -892.239 where: short stacking energy: -366.966 Base-Backbone interact. energy: -0.957 local terms energy: -323.391469 where: bonds (distance) C4'-P energy: -63.067 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -72.273 flat angles P-C4'-P energy: -43.328 tors. eta vs tors. theta energy: -98.366 Dist. restrs. and SS energy: 1.257 (S_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: 366 Temperature: 1.250000 Total energy: -1127.646960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.646960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.139488 (E_RNA) where: Base-Base interactions energy: -772.322 where: short stacking energy: -327.895 Base-Backbone interact. energy: -1.137 local terms energy: -354.681032 where: bonds (distance) C4'-P energy: -69.673 bonds (distance) P-C4' energy: -71.509 flat angles C4'-P-C4' energy: -70.815 flat angles P-C4'-P energy: -53.317 tors. eta vs tors. theta energy: -89.367 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -997.913497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.913497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.545354 (E_RNA) where: Base-Base interactions energy: -686.098 where: short stacking energy: -294.025 Base-Backbone interact. energy: 1.961 local terms energy: -316.407674 where: bonds (distance) C4'-P energy: -66.801 bonds (distance) P-C4' energy: -69.900 flat angles C4'-P-C4' energy: -76.601 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -64.663 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -908.615483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.615483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.149011 (E_RNA) where: Base-Base interactions energy: -640.880 where: short stacking energy: -265.902 Base-Backbone interact. energy: 2.903 local terms energy: -280.171403 where: bonds (distance) C4'-P energy: -58.662 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -64.887 flat angles P-C4'-P energy: -45.380 tors. eta vs tors. theta energy: -69.714 Dist. restrs. and SS energy: 9.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1460.759009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.759009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.995365 (E_RNA) where: Base-Base interactions energy: -1023.507 where: short stacking energy: -451.062 Base-Backbone interact. energy: -0.999 local terms energy: -436.489404 where: bonds (distance) C4'-P energy: -73.419 bonds (distance) P-C4' energy: -77.353 flat angles C4'-P-C4' energy: -93.772 flat angles P-C4'-P energy: -57.916 tors. eta vs tors. theta energy: -134.028 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1420.343606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.343606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.300158 (E_RNA) where: Base-Base interactions energy: -987.478 where: short stacking energy: -442.410 Base-Backbone interact. energy: -1.770 local terms energy: -432.052037 where: bonds (distance) C4'-P energy: -74.178 bonds (distance) P-C4' energy: -79.495 flat angles C4'-P-C4' energy: -92.496 flat angles P-C4'-P energy: -59.363 tors. eta vs tors. theta energy: -126.519 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1371.365208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.365208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.278079 (E_RNA) where: Base-Base interactions energy: -948.142 where: short stacking energy: -405.387 Base-Backbone interact. energy: -1.682 local terms energy: -422.454080 where: bonds (distance) C4'-P energy: -71.515 bonds (distance) P-C4' energy: -70.601 flat angles C4'-P-C4' energy: -84.099 flat angles P-C4'-P energy: -70.027 tors. eta vs tors. theta energy: -126.212 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1348.062684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.062684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.830550 (E_RNA) where: Base-Base interactions energy: -933.903 where: short stacking energy: -404.600 Base-Backbone interact. energy: -0.902 local terms energy: -414.025646 where: bonds (distance) C4'-P energy: -68.555 bonds (distance) P-C4' energy: -70.821 flat angles C4'-P-C4' energy: -93.308 flat angles P-C4'-P energy: -62.717 tors. eta vs tors. theta energy: -118.624 Dist. restrs. and SS energy: 0.768 (S_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: 367 Temperature: 1.100000 Total energy: -1327.340033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.340033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.751845 (E_RNA) where: Base-Base interactions energy: -942.751 where: short stacking energy: -383.926 Base-Backbone interact. energy: -1.593 local terms energy: -383.407458 where: bonds (distance) C4'-P energy: -67.421 bonds (distance) P-C4' energy: -67.168 flat angles C4'-P-C4' energy: -79.602 flat angles P-C4'-P energy: -54.359 tors. eta vs tors. theta energy: -114.857 Dist. restrs. and SS energy: 0.412 (S_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: 367 Temperature: 1.150000 Total energy: -1244.804294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.804294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.859780 (E_RNA) where: Base-Base interactions energy: -901.460 where: short stacking energy: -382.421 Base-Backbone interact. energy: 2.282 local terms energy: -346.682543 where: bonds (distance) C4'-P energy: -53.498 bonds (distance) P-C4' energy: -63.638 flat angles C4'-P-C4' energy: -73.316 flat angles P-C4'-P energy: -52.982 tors. eta vs tors. theta energy: -103.250 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1215.323526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.323526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.595269 (E_RNA) where: Base-Base interactions energy: -863.335 where: short stacking energy: -360.263 Base-Backbone interact. energy: -0.401 local terms energy: -351.859034 where: bonds (distance) C4'-P energy: -63.592 bonds (distance) P-C4' energy: -67.354 flat angles C4'-P-C4' energy: -72.368 flat angles P-C4'-P energy: -50.030 tors. eta vs tors. theta energy: -98.515 Dist. restrs. and SS energy: 0.272 (S_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: 367 Temperature: 1.250000 Total energy: -1093.952517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.952517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.671240 (E_RNA) where: Base-Base interactions energy: -785.149 where: short stacking energy: -319.427 Base-Backbone interact. energy: -0.400 local terms energy: -310.122300 where: bonds (distance) C4'-P energy: -56.101 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -68.430 flat angles P-C4'-P energy: -44.915 tors. eta vs tors. theta energy: -82.889 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -941.105485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.105485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.170429 (E_RNA) where: Base-Base interactions energy: -654.131 where: short stacking energy: -269.790 Base-Backbone interact. energy: -1.701 local terms energy: -288.338727 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -59.485 flat angles C4'-P-C4' energy: -65.240 flat angles P-C4'-P energy: -44.349 tors. eta vs tors. theta energy: -65.975 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -911.772489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.772489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.302439 (E_RNA) where: Base-Base interactions energy: -630.624 where: short stacking energy: -262.981 Base-Backbone interact. energy: -2.005 local terms energy: -283.672966 where: bonds (distance) C4'-P energy: -71.075 bonds (distance) P-C4' energy: -55.969 flat angles C4'-P-C4' energy: -56.403 flat angles P-C4'-P energy: -41.031 tors. eta vs tors. theta energy: -59.196 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1463.114343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.114343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.380963 (E_RNA) where: Base-Base interactions energy: -1022.874 where: short stacking energy: -459.216 Base-Backbone interact. energy: -1.891 local terms energy: -438.616340 where: bonds (distance) C4'-P energy: -75.179 bonds (distance) P-C4' energy: -78.637 flat angles C4'-P-C4' energy: -92.511 flat angles P-C4'-P energy: -62.871 tors. eta vs tors. theta energy: -129.418 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1420.008569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.008569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.487965 (E_RNA) where: Base-Base interactions energy: -997.301 where: short stacking energy: -435.962 Base-Backbone interact. energy: -0.824 local terms energy: -422.362266 where: bonds (distance) C4'-P energy: -69.995 bonds (distance) P-C4' energy: -82.996 flat angles C4'-P-C4' energy: -87.578 flat angles P-C4'-P energy: -52.851 tors. eta vs tors. theta energy: -128.944 Dist. restrs. and SS energy: 0.479 (S_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: 368 Temperature: 1.000000 Total energy: -1367.663447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.663447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.494515 (E_RNA) where: Base-Base interactions energy: -962.233 where: short stacking energy: -408.747 Base-Backbone interact. energy: -1.147 local terms energy: -405.115254 where: bonds (distance) C4'-P energy: -67.034 bonds (distance) P-C4' energy: -73.740 flat angles C4'-P-C4' energy: -86.692 flat angles P-C4'-P energy: -54.597 tors. eta vs tors. theta energy: -123.053 Dist. restrs. and SS energy: 0.831 (S_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: 368 Temperature: 1.050000 Total energy: -1353.954894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.954894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.385192 (E_RNA) where: Base-Base interactions energy: -961.978 where: short stacking energy: -415.121 Base-Backbone interact. energy: 1.589 local terms energy: -393.996200 where: bonds (distance) C4'-P energy: -74.238 bonds (distance) P-C4' energy: -74.151 flat angles C4'-P-C4' energy: -71.101 flat angles P-C4'-P energy: -48.563 tors. eta vs tors. theta energy: -125.942 Dist. restrs. and SS energy: 0.430 (S_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: -1319.096067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.096067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.879425 (E_RNA) where: Base-Base interactions energy: -932.545 where: short stacking energy: -403.741 Base-Backbone interact. energy: 0.406 local terms energy: -387.739981 where: bonds (distance) C4'-P energy: -64.077 bonds (distance) P-C4' energy: -63.546 flat angles C4'-P-C4' energy: -84.491 flat angles P-C4'-P energy: -53.324 tors. eta vs tors. theta energy: -122.301 Dist. restrs. and SS energy: 0.783 (S_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: 368 Temperature: 1.150000 Total energy: -1246.882542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.882542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.312440 (E_RNA) where: Base-Base interactions energy: -891.973 where: short stacking energy: -371.125 Base-Backbone interact. energy: 1.242 local terms energy: -356.580781 where: bonds (distance) C4'-P energy: -68.729 bonds (distance) P-C4' energy: -56.844 flat angles C4'-P-C4' energy: -77.819 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -112.763 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1235.700557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.700557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.202234 (E_RNA) where: Base-Base interactions energy: -863.435 where: short stacking energy: -347.350 Base-Backbone interact. energy: 0.891 local terms energy: -373.658362 where: bonds (distance) C4'-P energy: -81.215 bonds (distance) P-C4' energy: -63.421 flat angles C4'-P-C4' energy: -80.128 flat angles P-C4'-P energy: -50.717 tors. eta vs tors. theta energy: -98.177 Dist. restrs. and SS energy: 0.502 (S_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: 368 Temperature: 1.250000 Total energy: -1081.418664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.418664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.938114 (E_RNA) where: Base-Base interactions energy: -753.421 where: short stacking energy: -317.163 Base-Backbone interact. energy: -1.980 local terms energy: -326.537161 where: bonds (distance) C4'-P energy: -59.824 bonds (distance) P-C4' energy: -65.588 flat angles C4'-P-C4' energy: -73.753 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -90.552 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -933.323827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.323827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.111983 (E_RNA) where: Base-Base interactions energy: -669.332 where: short stacking energy: -271.284 Base-Backbone interact. energy: -2.435 local terms energy: -265.345431 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -61.596 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -70.022 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -885.001355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.001355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.146248 (E_RNA) where: Base-Base interactions energy: -611.405 where: short stacking energy: -253.670 Base-Backbone interact. energy: 1.182 local terms energy: -283.923338 where: bonds (distance) C4'-P energy: -64.665 bonds (distance) P-C4' energy: -58.146 flat angles C4'-P-C4' energy: -64.261 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -59.418 Dist. restrs. and SS energy: 9.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1478.570214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.570214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.729043 (E_RNA) where: Base-Base interactions energy: -1039.440 where: short stacking energy: -468.859 Base-Backbone interact. energy: -0.381 local terms energy: -438.908213 where: bonds (distance) C4'-P energy: -85.173 bonds (distance) P-C4' energy: -71.508 flat angles C4'-P-C4' energy: -95.499 flat angles P-C4'-P energy: -51.908 tors. eta vs tors. theta energy: -134.820 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1429.437224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.437224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.971656 (E_RNA) where: Base-Base interactions energy: -985.465 where: short stacking energy: -420.813 Base-Backbone interact. energy: -3.336 local terms energy: -441.170950 where: bonds (distance) C4'-P energy: -75.570 bonds (distance) P-C4' energy: -79.544 flat angles C4'-P-C4' energy: -93.680 flat angles P-C4'-P energy: -63.427 tors. eta vs tors. theta energy: -128.949 Dist. restrs. and SS energy: 0.534 (S_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: 369 Temperature: 1.000000 Total energy: -1378.294582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.294582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.796242 (E_RNA) where: Base-Base interactions energy: -956.661 where: short stacking energy: -411.935 Base-Backbone interact. energy: -1.412 local terms energy: -420.723002 where: bonds (distance) C4'-P energy: -67.662 bonds (distance) P-C4' energy: -78.855 flat angles C4'-P-C4' energy: -90.777 flat angles P-C4'-P energy: -62.407 tors. eta vs tors. theta energy: -121.021 Dist. restrs. and SS energy: 0.502 (S_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: 369 Temperature: 1.050000 Total energy: -1379.795570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.795570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.700039 (E_RNA) where: Base-Base interactions energy: -950.562 where: short stacking energy: -426.737 Base-Backbone interact. energy: -2.260 local terms energy: -427.878168 where: bonds (distance) C4'-P energy: -77.200 bonds (distance) P-C4' energy: -70.845 flat angles C4'-P-C4' energy: -89.661 flat angles P-C4'-P energy: -57.141 tors. eta vs tors. theta energy: -133.031 Dist. restrs. and SS energy: 0.904 (S_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: -1318.524491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.524491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.210682 (E_RNA) where: Base-Base interactions energy: -941.461 where: short stacking energy: -402.522 Base-Backbone interact. energy: -2.202 local terms energy: -375.547888 where: bonds (distance) C4'-P energy: -65.263 bonds (distance) P-C4' energy: -63.989 flat angles C4'-P-C4' energy: -82.024 flat angles P-C4'-P energy: -48.707 tors. eta vs tors. theta energy: -115.565 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1264.979801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.979801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.450972 (E_RNA) where: Base-Base interactions energy: -896.662 where: short stacking energy: -363.321 Base-Backbone interact. energy: -0.544 local terms energy: -368.245020 where: bonds (distance) C4'-P energy: -60.409 bonds (distance) P-C4' energy: -61.729 flat angles C4'-P-C4' energy: -85.095 flat angles P-C4'-P energy: -53.124 tors. eta vs tors. theta energy: -107.888 Dist. restrs. and SS energy: 0.471 (S_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: 369 Temperature: 1.200000 Total energy: -1232.038839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.038839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.777255 (E_RNA) where: Base-Base interactions energy: -867.756 where: short stacking energy: -370.577 Base-Backbone interact. energy: -1.029 local terms energy: -363.992912 where: bonds (distance) C4'-P energy: -64.551 bonds (distance) P-C4' energy: -74.827 flat angles C4'-P-C4' energy: -75.008 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -108.898 Dist. restrs. and SS energy: 0.738 (S_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: 369 Temperature: 1.250000 Total energy: -1151.928708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.928708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.581242 (E_RNA) where: Base-Base interactions energy: -818.726 where: short stacking energy: -337.947 Base-Backbone interact. energy: -2.430 local terms energy: -331.425723 where: bonds (distance) C4'-P energy: -67.278 bonds (distance) P-C4' energy: -65.191 flat angles C4'-P-C4' energy: -74.282 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -97.184 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. 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: -968.329765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.329765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.595896 (E_RNA) where: Base-Base interactions energy: -677.170 where: short stacking energy: -278.768 Base-Backbone interact. energy: -0.020 local terms energy: -297.406355 where: bonds (distance) C4'-P energy: -64.034 bonds (distance) P-C4' energy: -60.166 flat angles C4'-P-C4' energy: -58.485 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -83.895 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -897.078349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.078349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.145889 (E_RNA) where: Base-Base interactions energy: -609.616 where: short stacking energy: -248.612 Base-Backbone interact. energy: -0.900 local terms energy: -290.629667 where: bonds (distance) C4'-P energy: -61.314 bonds (distance) P-C4' energy: -69.199 flat angles C4'-P-C4' energy: -67.454 flat angles P-C4'-P energy: -47.028 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1445.919899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.919899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.390300 (E_RNA) where: Base-Base interactions energy: -998.842 where: short stacking energy: -439.536 Base-Backbone interact. energy: -1.977 local terms energy: -445.570681 where: bonds (distance) C4'-P energy: -68.864 bonds (distance) P-C4' energy: -82.372 flat angles C4'-P-C4' energy: -89.342 flat angles P-C4'-P energy: -74.186 tors. eta vs tors. theta energy: -130.807 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1409.099560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.099560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.600060 (E_RNA) where: Base-Base interactions energy: -992.528 where: short stacking energy: -445.295 Base-Backbone interact. energy: -1.278 local terms energy: -415.793710 where: bonds (distance) C4'-P energy: -67.839 bonds (distance) P-C4' energy: -74.970 flat angles C4'-P-C4' energy: -84.382 flat angles P-C4'-P energy: -63.323 tors. eta vs tors. theta energy: -125.279 Dist. restrs. and SS energy: 0.500 (S_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: 370 Temperature: 1.000000 Total energy: -1383.471473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.471473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.182074 (E_RNA) where: Base-Base interactions energy: -967.200 where: short stacking energy: -411.532 Base-Backbone interact. energy: -0.281 local terms energy: -416.701306 where: bonds (distance) C4'-P energy: -66.946 bonds (distance) P-C4' energy: -70.032 flat angles C4'-P-C4' energy: -91.670 flat angles P-C4'-P energy: -67.004 tors. eta vs tors. theta energy: -121.049 Dist. restrs. and SS energy: 0.711 (S_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: 370 Temperature: 1.050000 Total energy: -1378.923899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.923899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.535949 (E_RNA) where: Base-Base interactions energy: -971.025 where: short stacking energy: -421.376 Base-Backbone interact. energy: -1.009 local terms energy: -407.501912 where: bonds (distance) C4'-P energy: -53.467 bonds (distance) P-C4' energy: -78.707 flat angles C4'-P-C4' energy: -85.536 flat angles P-C4'-P energy: -66.505 tors. eta vs tors. theta energy: -123.287 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1293.936047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.936047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.517768 (E_RNA) where: Base-Base interactions energy: -921.497 where: short stacking energy: -397.954 Base-Backbone interact. energy: 1.729 local terms energy: -374.749489 where: bonds (distance) C4'-P energy: -70.223 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -83.997 flat angles P-C4'-P energy: -57.880 tors. eta vs tors. theta energy: -113.497 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. 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: -1246.009587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.009587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.868226 (E_RNA) where: Base-Base interactions energy: -869.540 where: short stacking energy: -375.415 Base-Backbone interact. energy: -0.679 local terms energy: -376.648851 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -83.057 flat angles C4'-P-C4' energy: -78.733 flat angles P-C4'-P energy: -57.357 tors. eta vs tors. theta energy: -105.078 Dist. restrs. and SS energy: 0.859 (S_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: 370 Temperature: 1.200000 Total energy: -1216.937361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.937361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.495817 (E_RNA) where: Base-Base interactions energy: -856.193 where: short stacking energy: -359.538 Base-Backbone interact. energy: -0.874 local terms energy: -361.428412 where: bonds (distance) C4'-P energy: -58.063 bonds (distance) P-C4' energy: -67.864 flat angles C4'-P-C4' energy: -79.198 flat angles P-C4'-P energy: -52.799 tors. eta vs tors. theta energy: -103.504 Dist. restrs. and SS energy: 1.558 (S_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: 370 Temperature: 1.250000 Total energy: -1168.489240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.489240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.841560 (E_RNA) where: Base-Base interactions energy: -835.647 where: short stacking energy: -354.808 Base-Backbone interact. energy: -2.446 local terms energy: -331.748326 where: bonds (distance) C4'-P energy: -54.234 bonds (distance) P-C4' energy: -67.451 flat angles C4'-P-C4' energy: -73.087 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -105.389 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1019.074232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.074232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.611290 (E_RNA) where: Base-Base interactions energy: -730.352 where: short stacking energy: -293.657 Base-Backbone interact. energy: -0.961 local terms energy: -296.298528 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -70.402 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -81.196 Dist. restrs. and SS energy: 8.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -918.671713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.671713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.445119 (E_RNA) where: Base-Base interactions energy: -654.711 where: short stacking energy: -270.619 Base-Backbone interact. energy: 2.940 local terms energy: -277.674483 where: bonds (distance) C4'-P energy: -51.857 bonds (distance) P-C4' energy: -65.078 flat angles C4'-P-C4' energy: -63.941 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -66.729 Dist. restrs. and SS energy: 10.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1462.660041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.660041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.051717 (E_RNA) where: Base-Base interactions energy: -1024.244 where: short stacking energy: -450.810 Base-Backbone interact. energy: -0.804 local terms energy: -438.002854 where: bonds (distance) C4'-P energy: -75.158 bonds (distance) P-C4' energy: -74.416 flat angles C4'-P-C4' energy: -87.002 flat angles P-C4'-P energy: -67.836 tors. eta vs tors. theta energy: -133.590 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1413.428371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.428371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.978185 (E_RNA) where: Base-Base interactions energy: -987.133 where: short stacking energy: -441.944 Base-Backbone interact. energy: -2.044 local terms energy: -424.800266 where: bonds (distance) C4'-P energy: -77.453 bonds (distance) P-C4' energy: -74.844 flat angles C4'-P-C4' energy: -85.532 flat angles P-C4'-P energy: -53.875 tors. eta vs tors. theta energy: -133.096 Dist. restrs. and SS energy: 0.550 (S_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: 371 Temperature: 1.000000 Total energy: -1362.291995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.291995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.885231 (E_RNA) where: Base-Base interactions energy: -952.903 where: short stacking energy: -420.782 Base-Backbone interact. energy: -1.674 local terms energy: -408.307963 where: bonds (distance) C4'-P energy: -71.907 bonds (distance) P-C4' energy: -76.519 flat angles C4'-P-C4' energy: -86.604 flat angles P-C4'-P energy: -51.432 tors. eta vs tors. theta energy: -121.846 Dist. restrs. and SS energy: 0.593 (S_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: 371 Temperature: 1.050000 Total energy: -1370.144184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.144184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.587048 (E_RNA) where: Base-Base interactions energy: -966.073 where: short stacking energy: -426.609 Base-Backbone interact. energy: -1.519 local terms energy: -402.994922 where: bonds (distance) C4'-P energy: -58.712 bonds (distance) P-C4' energy: -75.022 flat angles C4'-P-C4' energy: -88.932 flat angles P-C4'-P energy: -47.332 tors. eta vs tors. theta energy: -132.997 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1264.100257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.100257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.519819 (E_RNA) where: Base-Base interactions energy: -901.286 where: short stacking energy: -367.459 Base-Backbone interact. energy: 0.499 local terms energy: -363.732609 where: bonds (distance) C4'-P energy: -49.574 bonds (distance) P-C4' energy: -71.862 flat angles C4'-P-C4' energy: -85.181 flat angles P-C4'-P energy: -49.600 tors. eta vs tors. theta energy: -107.515 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. 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: -1265.214222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.214222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.589706 (E_RNA) where: Base-Base interactions energy: -893.646 where: short stacking energy: -377.135 Base-Backbone interact. energy: -0.044 local terms energy: -371.899073 where: bonds (distance) C4'-P energy: -66.172 bonds (distance) P-C4' energy: -71.281 flat angles C4'-P-C4' energy: -78.493 flat angles P-C4'-P energy: -52.870 tors. eta vs tors. theta energy: -103.084 Dist. restrs. and SS energy: 0.375 (S_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: 371 Temperature: 1.200000 Total energy: -1210.643849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.643849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.632474 (E_RNA) where: Base-Base interactions energy: -846.716 where: short stacking energy: -345.713 Base-Backbone interact. energy: -1.132 local terms energy: -363.785218 where: bonds (distance) C4'-P energy: -67.045 bonds (distance) P-C4' energy: -63.027 flat angles C4'-P-C4' energy: -82.507 flat angles P-C4'-P energy: -58.198 tors. eta vs tors. theta energy: -93.008 Dist. restrs. and SS energy: 0.989 (S_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: 371 Temperature: 1.250000 Total energy: -1172.283152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.283152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.544409 (E_RNA) where: Base-Base interactions energy: -850.024 where: short stacking energy: -334.541 Base-Backbone interact. energy: -1.552 local terms energy: -321.968071 where: bonds (distance) C4'-P energy: -54.776 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -69.079 flat angles P-C4'-P energy: -48.936 tors. eta vs tors. theta energy: -94.346 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -951.330784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.330784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.335099 (E_RNA) where: Base-Base interactions energy: -683.760 where: short stacking energy: -274.281 Base-Backbone interact. energy: 0.430 local terms energy: -275.005055 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -49.479 tors. eta vs tors. theta energy: -64.914 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -889.935913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.935913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.695652 (E_RNA) where: Base-Base interactions energy: -646.672 where: short stacking energy: -262.799 Base-Backbone interact. energy: 1.060 local terms energy: -253.083747 where: bonds (distance) C4'-P energy: -51.010 bonds (distance) P-C4' energy: -63.757 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 8.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1472.815568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.815568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.148994 (E_RNA) where: Base-Base interactions energy: -1037.376 where: short stacking energy: -458.703 Base-Backbone interact. energy: -2.572 local terms energy: -433.200467 where: bonds (distance) C4'-P energy: -77.933 bonds (distance) P-C4' energy: -65.781 flat angles C4'-P-C4' energy: -91.367 flat angles P-C4'-P energy: -68.464 tors. eta vs tors. theta energy: -129.654 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1406.948906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.948906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.717416 (E_RNA) where: Base-Base interactions energy: -994.504 where: short stacking energy: -427.287 Base-Backbone interact. energy: -1.103 local terms energy: -412.110254 where: bonds (distance) C4'-P energy: -72.297 bonds (distance) P-C4' energy: -72.494 flat angles C4'-P-C4' energy: -79.079 flat angles P-C4'-P energy: -58.831 tors. eta vs tors. theta energy: -129.408 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1372.388536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.388536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.347125 (E_RNA) where: Base-Base interactions energy: -958.599 where: short stacking energy: -419.748 Base-Backbone interact. energy: -1.462 local terms energy: -413.286058 where: bonds (distance) C4'-P energy: -68.348 bonds (distance) P-C4' energy: -75.117 flat angles C4'-P-C4' energy: -87.491 flat angles P-C4'-P energy: -60.088 tors. eta vs tors. theta energy: -122.241 Dist. restrs. and SS energy: 0.959 (S_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: 372 Temperature: 1.050000 Total energy: -1377.249038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.249038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.738369 (E_RNA) where: Base-Base interactions energy: -965.168 where: short stacking energy: -428.238 Base-Backbone interact. energy: 1.129 local terms energy: -413.699597 where: bonds (distance) C4'-P energy: -74.888 bonds (distance) P-C4' energy: -84.714 flat angles C4'-P-C4' energy: -75.182 flat angles P-C4'-P energy: -52.691 tors. eta vs tors. theta energy: -126.224 Dist. restrs. and SS energy: 0.489 (S_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: -1300.629254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.629254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.995748 (E_RNA) where: Base-Base interactions energy: -917.512 where: short stacking energy: -390.842 Base-Backbone interact. energy: -0.698 local terms energy: -382.785754 where: bonds (distance) C4'-P energy: -68.709 bonds (distance) P-C4' energy: -64.877 flat angles C4'-P-C4' energy: -81.075 flat angles P-C4'-P energy: -49.097 tors. eta vs tors. theta energy: -119.028 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1258.025169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.025169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.704734 (E_RNA) where: Base-Base interactions energy: -903.817 where: short stacking energy: -373.272 Base-Backbone interact. energy: 3.712 local terms energy: -358.599049 where: bonds (distance) C4'-P energy: -62.433 bonds (distance) P-C4' energy: -70.030 flat angles C4'-P-C4' energy: -76.550 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -104.598 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1208.814287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.814287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.243835 (E_RNA) where: Base-Base interactions energy: -858.010 where: short stacking energy: -355.509 Base-Backbone interact. energy: -0.693 local terms energy: -350.540796 where: bonds (distance) C4'-P energy: -55.168 bonds (distance) P-C4' energy: -69.280 flat angles C4'-P-C4' energy: -80.139 flat angles P-C4'-P energy: -44.543 tors. eta vs tors. theta energy: -101.410 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. 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: -1163.530146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.530146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.115184 (E_RNA) where: Base-Base interactions energy: -824.322 where: short stacking energy: -345.539 Base-Backbone interact. energy: -0.971 local terms energy: -338.822548 where: bonds (distance) C4'-P energy: -61.932 bonds (distance) P-C4' energy: -65.478 flat angles C4'-P-C4' energy: -59.537 flat angles P-C4'-P energy: -49.009 tors. eta vs tors. theta energy: -102.866 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. 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: -1042.092705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.092705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.708993 (E_RNA) where: Base-Base interactions energy: -736.860 where: short stacking energy: -313.478 Base-Backbone interact. energy: 2.321 local terms energy: -314.170770 where: bonds (distance) C4'-P energy: -59.905 bonds (distance) P-C4' energy: -58.402 flat angles C4'-P-C4' energy: -68.439 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -81.772 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -931.014742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.014742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.587912 (E_RNA) where: Base-Base interactions energy: -657.858 where: short stacking energy: -263.466 Base-Backbone interact. energy: -1.735 local terms energy: -274.994318 where: bonds (distance) C4'-P energy: -54.247 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -67.839 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -60.754 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1451.121319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.121319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.933354 (E_RNA) where: Base-Base interactions energy: -1017.082 where: short stacking energy: -451.455 Base-Backbone interact. energy: -0.776 local terms energy: -434.075062 where: bonds (distance) C4'-P energy: -75.393 bonds (distance) P-C4' energy: -82.264 flat angles C4'-P-C4' energy: -84.510 flat angles P-C4'-P energy: -58.202 tors. eta vs tors. theta energy: -133.707 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1420.729896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.729896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.020708 (E_RNA) where: Base-Base interactions energy: -1003.534 where: short stacking energy: -429.177 Base-Backbone interact. energy: -2.056 local terms energy: -415.431150 where: bonds (distance) C4'-P energy: -62.438 bonds (distance) P-C4' energy: -80.341 flat angles C4'-P-C4' energy: -86.833 flat angles P-C4'-P energy: -59.537 tors. eta vs tors. theta energy: -126.282 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1372.421228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.421228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.121583 (E_RNA) where: Base-Base interactions energy: -967.916 where: short stacking energy: -415.840 Base-Backbone interact. energy: -0.370 local terms energy: -404.834960 where: bonds (distance) C4'-P energy: -69.773 bonds (distance) P-C4' energy: -68.246 flat angles C4'-P-C4' energy: -84.429 flat angles P-C4'-P energy: -55.495 tors. eta vs tors. theta energy: -126.892 Dist. restrs. and SS energy: 0.700 (S_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: 373 Temperature: 1.050000 Total energy: -1349.902032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.902032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.237406 (E_RNA) where: Base-Base interactions energy: -954.194 where: short stacking energy: -417.712 Base-Backbone interact. energy: -0.578 local terms energy: -395.464869 where: bonds (distance) C4'-P energy: -66.514 bonds (distance) P-C4' energy: -68.367 flat angles C4'-P-C4' energy: -83.990 flat angles P-C4'-P energy: -60.460 tors. eta vs tors. theta energy: -116.134 Dist. restrs. and SS energy: 0.335 (S_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: -1310.326512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.326512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.407904 (E_RNA) where: Base-Base interactions energy: -928.974 where: short stacking energy: -412.896 Base-Backbone interact. energy: 2.085 local terms energy: -384.518967 where: bonds (distance) C4'-P energy: -68.187 bonds (distance) P-C4' energy: -70.898 flat angles C4'-P-C4' energy: -81.690 flat angles P-C4'-P energy: -48.546 tors. eta vs tors. theta energy: -115.197 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1249.440415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.440415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.304549 (E_RNA) where: Base-Base interactions energy: -897.674 where: short stacking energy: -367.852 Base-Backbone interact. energy: 1.150 local terms energy: -353.781144 where: bonds (distance) C4'-P energy: -57.634 bonds (distance) P-C4' energy: -68.400 flat angles C4'-P-C4' energy: -74.424 flat angles P-C4'-P energy: -48.381 tors. eta vs tors. theta energy: -104.941 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1206.198683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.198683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.915697 (E_RNA) where: Base-Base interactions energy: -878.442 where: short stacking energy: -346.186 Base-Backbone interact. energy: -1.154 local terms energy: -327.319353 where: bonds (distance) C4'-P energy: -62.559 bonds (distance) P-C4' energy: -56.244 flat angles C4'-P-C4' energy: -72.079 flat angles P-C4'-P energy: -50.494 tors. eta vs tors. theta energy: -85.944 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. 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: -1170.906990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.906990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.808408 (E_RNA) where: Base-Base interactions energy: -811.480 where: short stacking energy: -358.217 Base-Backbone interact. energy: -1.339 local terms energy: -358.989387 where: bonds (distance) C4'-P energy: -53.434 bonds (distance) P-C4' energy: -70.731 flat angles C4'-P-C4' energy: -77.596 flat angles P-C4'-P energy: -50.570 tors. eta vs tors. theta energy: -106.659 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. 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: -1001.956819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.956819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.157494 (E_RNA) where: Base-Base interactions energy: -698.931 where: short stacking energy: -293.887 Base-Backbone interact. energy: 0.744 local terms energy: -308.970587 where: bonds (distance) C4'-P energy: -53.554 bonds (distance) P-C4' energy: -59.320 flat angles C4'-P-C4' energy: -70.452 flat angles P-C4'-P energy: -42.716 tors. eta vs tors. theta energy: -82.929 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -938.132366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.132366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.445912 (E_RNA) where: Base-Base interactions energy: -645.745 where: short stacking energy: -271.661 Base-Backbone interact. energy: 9.625 local terms energy: -305.325939 where: bonds (distance) C4'-P energy: -59.972 bonds (distance) P-C4' energy: -67.977 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -49.107 tors. eta vs tors. theta energy: -68.452 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1445.997927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.997927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.282900 (E_RNA) where: Base-Base interactions energy: -1010.460 where: short stacking energy: -453.210 Base-Backbone interact. energy: -0.595 local terms energy: -435.228649 where: bonds (distance) C4'-P energy: -81.828 bonds (distance) P-C4' energy: -80.969 flat angles C4'-P-C4' energy: -90.520 flat angles P-C4'-P energy: -54.867 tors. eta vs tors. theta energy: -127.045 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1422.132671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.132671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.851348 (E_RNA) where: Base-Base interactions energy: -991.844 where: short stacking energy: -435.276 Base-Backbone interact. energy: -0.273 local terms energy: -430.734317 where: bonds (distance) C4'-P energy: -77.333 bonds (distance) P-C4' energy: -80.941 flat angles C4'-P-C4' energy: -83.989 flat angles P-C4'-P energy: -54.517 tors. eta vs tors. theta energy: -133.954 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1398.999043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.999043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.252351 (E_RNA) where: Base-Base interactions energy: -972.344 where: short stacking energy: -429.926 Base-Backbone interact. energy: -2.245 local terms energy: -424.663201 where: bonds (distance) C4'-P energy: -67.416 bonds (distance) P-C4' energy: -67.800 flat angles C4'-P-C4' energy: -93.722 flat angles P-C4'-P energy: -65.162 tors. eta vs tors. theta energy: -130.563 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. 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: -1362.213686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.213686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.801291 (E_RNA) where: Base-Base interactions energy: -940.222 where: short stacking energy: -397.874 Base-Backbone interact. energy: -1.096 local terms energy: -421.483779 where: bonds (distance) C4'-P energy: -80.566 bonds (distance) P-C4' energy: -74.225 flat angles C4'-P-C4' energy: -82.472 flat angles P-C4'-P energy: -59.014 tors. eta vs tors. theta energy: -125.207 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1285.364013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.364013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.730132 (E_RNA) where: Base-Base interactions energy: -905.422 where: short stacking energy: -383.297 Base-Backbone interact. energy: -1.938 local terms energy: -379.370455 where: bonds (distance) C4'-P energy: -68.350 bonds (distance) P-C4' energy: -71.277 flat angles C4'-P-C4' energy: -86.654 flat angles P-C4'-P energy: -43.877 tors. eta vs tors. theta energy: -109.213 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. 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: -1268.885159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.885159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.505950 (E_RNA) where: Base-Base interactions energy: -905.298 where: short stacking energy: -386.751 Base-Backbone interact. energy: -0.883 local terms energy: -363.325100 where: bonds (distance) C4'-P energy: -53.720 bonds (distance) P-C4' energy: -59.733 flat angles C4'-P-C4' energy: -97.816 flat angles P-C4'-P energy: -43.140 tors. eta vs tors. theta energy: -108.916 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1248.874576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.874576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.037120 (E_RNA) where: Base-Base interactions energy: -903.045 where: short stacking energy: -370.163 Base-Backbone interact. energy: -0.776 local terms energy: -345.216739 where: bonds (distance) C4'-P energy: -61.889 bonds (distance) P-C4' energy: -66.034 flat angles C4'-P-C4' energy: -73.936 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -106.366 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1139.421346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.421346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.517895 (E_RNA) where: Base-Base interactions energy: -797.346 where: short stacking energy: -334.249 Base-Backbone interact. energy: 1.954 local terms energy: -345.126431 where: bonds (distance) C4'-P energy: -56.490 bonds (distance) P-C4' energy: -64.452 flat angles C4'-P-C4' energy: -72.501 flat angles P-C4'-P energy: -61.298 tors. eta vs tors. theta energy: -90.386 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1000.943776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.943776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.939242 (E_RNA) where: Base-Base interactions energy: -721.755 where: short stacking energy: -292.106 Base-Backbone interact. energy: -2.107 local terms energy: -279.077375 where: bonds (distance) C4'-P energy: -56.917 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -64.039 flat angles P-C4'-P energy: -43.782 tors. eta vs tors. theta energy: -64.559 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. 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: -941.004085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.004085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.897280 (E_RNA) where: Base-Base interactions energy: -665.035 where: short stacking energy: -262.408 Base-Backbone interact. energy: -2.013 local terms energy: -279.848917 where: bonds (distance) C4'-P energy: -63.665 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -62.453 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -71.509 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1460.133273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.133273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.290927 (E_RNA) where: Base-Base interactions energy: -1014.983 where: short stacking energy: -456.060 Base-Backbone interact. energy: -0.780 local terms energy: -444.527529 where: bonds (distance) C4'-P energy: -74.490 bonds (distance) P-C4' energy: -84.573 flat angles C4'-P-C4' energy: -91.526 flat angles P-C4'-P energy: -61.948 tors. eta vs tors. theta energy: -131.991 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. 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: -1419.090964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.090964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.425628 (E_RNA) where: Base-Base interactions energy: -994.680 where: short stacking energy: -457.757 Base-Backbone interact. energy: 0.585 local terms energy: -425.330706 where: bonds (distance) C4'-P energy: -66.867 bonds (distance) P-C4' energy: -77.845 flat angles C4'-P-C4' energy: -85.375 flat angles P-C4'-P energy: -66.618 tors. eta vs tors. theta energy: -128.626 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1380.007232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.007232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.368331 (E_RNA) where: Base-Base interactions energy: -973.240 where: short stacking energy: -421.179 Base-Backbone interact. energy: -1.238 local terms energy: -405.889536 where: bonds (distance) C4'-P energy: -58.449 bonds (distance) P-C4' energy: -74.939 flat angles C4'-P-C4' energy: -87.449 flat angles P-C4'-P energy: -56.040 tors. eta vs tors. theta energy: -129.012 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. 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: -1351.028436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.028436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.595376 (E_RNA) where: Base-Base interactions energy: -953.001 where: short stacking energy: -408.071 Base-Backbone interact. energy: -1.042 local terms energy: -397.551734 where: bonds (distance) C4'-P energy: -67.677 bonds (distance) P-C4' energy: -70.453 flat angles C4'-P-C4' energy: -82.947 flat angles P-C4'-P energy: -55.335 tors. eta vs tors. theta energy: -121.140 Dist. restrs. and SS energy: 0.567 (S_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: 375 Temperature: 1.100000 Total energy: -1299.623755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.623755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.435317 (E_RNA) where: Base-Base interactions energy: -917.058 where: short stacking energy: -389.228 Base-Backbone interact. energy: -1.886 local terms energy: -381.491516 where: bonds (distance) C4'-P energy: -65.726 bonds (distance) P-C4' energy: -61.292 flat angles C4'-P-C4' energy: -80.848 flat angles P-C4'-P energy: -59.682 tors. eta vs tors. theta energy: -113.943 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. 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: -1267.735922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.735922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.971304 (E_RNA) where: Base-Base interactions energy: -883.970 where: short stacking energy: -371.173 Base-Backbone interact. energy: -0.153 local terms energy: -384.847638 where: bonds (distance) C4'-P energy: -57.244 bonds (distance) P-C4' energy: -73.967 flat angles C4'-P-C4' energy: -81.461 flat angles P-C4'-P energy: -59.599 tors. eta vs tors. theta energy: -112.577 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1231.899952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.899952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.449098 (E_RNA) where: Base-Base interactions energy: -854.479 where: short stacking energy: -365.374 Base-Backbone interact. energy: -1.804 local terms energy: -377.165282 where: bonds (distance) C4'-P energy: -65.092 bonds (distance) P-C4' energy: -65.625 flat angles C4'-P-C4' energy: -75.512 flat angles P-C4'-P energy: -61.993 tors. eta vs tors. theta energy: -108.944 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1164.313938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.313938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.964994 (E_RNA) where: Base-Base interactions energy: -812.243 where: short stacking energy: -347.451 Base-Backbone interact. energy: 2.993 local terms energy: -355.714788 where: bonds (distance) C4'-P energy: -68.603 bonds (distance) P-C4' energy: -67.481 flat angles C4'-P-C4' energy: -64.962 flat angles P-C4'-P energy: -50.280 tors. eta vs tors. theta energy: -104.389 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -936.321439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.321439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.782974 (E_RNA) where: Base-Base interactions energy: -665.371 where: short stacking energy: -270.633 Base-Backbone interact. energy: 0.043 local terms energy: -276.455173 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -70.109 flat angles C4'-P-C4' energy: -62.043 flat angles P-C4'-P energy: -42.476 tors. eta vs tors. theta energy: -63.807 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. 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: -936.654858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.654858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.520678 (E_RNA) where: Base-Base interactions energy: -674.663 where: short stacking energy: -274.722 Base-Backbone interact. energy: 4.464 local terms energy: -272.321778 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -51.690 flat angles C4'-P-C4' energy: -74.559 flat angles P-C4'-P energy: -42.310 tors. eta vs tors. theta energy: -56.762 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1450.208125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.208125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.925611 (E_RNA) where: Base-Base interactions energy: -1005.993 where: short stacking energy: -446.229 Base-Backbone interact. energy: -1.902 local terms energy: -443.031055 where: bonds (distance) C4'-P energy: -80.865 bonds (distance) P-C4' energy: -76.517 flat angles C4'-P-C4' energy: -96.529 flat angles P-C4'-P energy: -64.108 tors. eta vs tors. theta energy: -125.011 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1431.310646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.310646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.786692 (E_RNA) where: Base-Base interactions energy: -1004.276 where: short stacking energy: -457.997 Base-Backbone interact. energy: -1.157 local terms energy: -426.354004 where: bonds (distance) C4'-P energy: -70.620 bonds (distance) P-C4' energy: -76.406 flat angles C4'-P-C4' energy: -90.340 flat angles P-C4'-P energy: -59.561 tors. eta vs tors. theta energy: -129.428 Dist. restrs. and SS energy: 0.476 (S_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: 376 Temperature: 1.000000 Total energy: -1353.258855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.258855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.745820 (E_RNA) where: Base-Base interactions energy: -959.742 where: short stacking energy: -414.137 Base-Backbone interact. energy: -3.456 local terms energy: -390.548436 where: bonds (distance) C4'-P energy: -69.109 bonds (distance) P-C4' energy: -65.884 flat angles C4'-P-C4' energy: -80.614 flat angles P-C4'-P energy: -51.129 tors. eta vs tors. theta energy: -123.812 Dist. restrs. and SS energy: 0.487 (S_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: 376 Temperature: 1.050000 Total energy: -1346.963147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.963147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.870531 (E_RNA) where: Base-Base interactions energy: -944.713 where: short stacking energy: -403.899 Base-Backbone interact. energy: -2.444 local terms energy: -400.713500 where: bonds (distance) C4'-P energy: -69.494 bonds (distance) P-C4' energy: -71.347 flat angles C4'-P-C4' energy: -82.678 flat angles P-C4'-P energy: -49.383 tors. eta vs tors. theta energy: -127.811 Dist. restrs. and SS energy: 0.907 (S_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: 376 Temperature: 1.100000 Total energy: -1287.324099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.324099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.091948 (E_RNA) where: Base-Base interactions energy: -898.632 where: short stacking energy: -382.101 Base-Backbone interact. energy: -2.015 local terms energy: -387.445081 where: bonds (distance) C4'-P energy: -72.585 bonds (distance) P-C4' energy: -63.430 flat angles C4'-P-C4' energy: -82.706 flat angles P-C4'-P energy: -54.940 tors. eta vs tors. theta energy: -113.783 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. 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: -1250.562057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.562057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.220386 (E_RNA) where: Base-Base interactions energy: -862.321 where: short stacking energy: -367.102 Base-Backbone interact. energy: -2.304 local terms energy: -386.595429 where: bonds (distance) C4'-P energy: -70.282 bonds (distance) P-C4' energy: -75.050 flat angles C4'-P-C4' energy: -83.955 flat angles P-C4'-P energy: -49.523 tors. eta vs tors. theta energy: -107.786 Dist. restrs. and SS energy: 0.658 (S_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: 376 Temperature: 1.200000 Total energy: -1190.859111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.859111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.412779 (E_RNA) where: Base-Base interactions energy: -823.729 where: short stacking energy: -340.886 Base-Backbone interact. energy: 0.868 local terms energy: -368.551203 where: bonds (distance) C4'-P energy: -80.235 bonds (distance) P-C4' energy: -63.298 flat angles C4'-P-C4' energy: -82.366 flat angles P-C4'-P energy: -45.367 tors. eta vs tors. theta energy: -97.286 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1217.971583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.971583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.597498 (E_RNA) where: Base-Base interactions energy: -882.984 where: short stacking energy: -362.986 Base-Backbone interact. energy: 3.876 local terms energy: -339.489007 where: bonds (distance) C4'-P energy: -53.022 bonds (distance) P-C4' energy: -61.435 flat angles C4'-P-C4' energy: -80.970 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -108.483 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -948.226209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.226209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.814090 (E_RNA) where: Base-Base interactions energy: -668.664 where: short stacking energy: -266.485 Base-Backbone interact. energy: 1.227 local terms energy: -287.377291 where: bonds (distance) C4'-P energy: -57.874 bonds (distance) P-C4' energy: -62.836 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -53.270 tors. eta vs tors. theta energy: -58.551 Dist. restrs. and SS energy: 6.588 (S_DIST_RNA) chem. 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: -900.762682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.762682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.860924 (E_RNA) where: Base-Base interactions energy: -630.084 where: short stacking energy: -255.692 Base-Backbone interact. energy: 1.739 local terms energy: -280.516214 where: bonds (distance) C4'-P energy: -59.476 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -67.159 flat angles P-C4'-P energy: -45.274 tors. eta vs tors. theta energy: -61.002 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1464.644747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.644747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.878227 (E_RNA) where: Base-Base interactions energy: -1032.326 where: short stacking energy: -448.511 Base-Backbone interact. energy: -1.114 local terms energy: -431.437436 where: bonds (distance) C4'-P energy: -78.597 bonds (distance) P-C4' energy: -69.518 flat angles C4'-P-C4' energy: -91.001 flat angles P-C4'-P energy: -67.065 tors. eta vs tors. theta energy: -125.256 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1418.363069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.363069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.710578 (E_RNA) where: Base-Base interactions energy: -999.182 where: short stacking energy: -447.588 Base-Backbone interact. energy: -3.541 local terms energy: -415.987562 where: bonds (distance) C4'-P energy: -77.970 bonds (distance) P-C4' energy: -81.082 flat angles C4'-P-C4' energy: -82.723 flat angles P-C4'-P energy: -48.183 tors. eta vs tors. theta energy: -126.029 Dist. restrs. and SS energy: 0.348 (S_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: 377 Temperature: 1.000000 Total energy: -1360.384093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.384093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.410375 (E_RNA) where: Base-Base interactions energy: -952.684 where: short stacking energy: -400.921 Base-Backbone interact. energy: -2.210 local terms energy: -406.517107 where: bonds (distance) C4'-P energy: -77.006 bonds (distance) P-C4' energy: -73.229 flat angles C4'-P-C4' energy: -77.745 flat angles P-C4'-P energy: -55.296 tors. eta vs tors. theta energy: -123.242 Dist. restrs. and SS energy: 1.026 (S_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: 377 Temperature: 1.050000 Total energy: -1356.738481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.738481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.995777 (E_RNA) where: Base-Base interactions energy: -948.797 where: short stacking energy: -406.656 Base-Backbone interact. energy: -2.801 local terms energy: -405.397564 where: bonds (distance) C4'-P energy: -63.705 bonds (distance) P-C4' energy: -77.116 flat angles C4'-P-C4' energy: -80.601 flat angles P-C4'-P energy: -62.965 tors. eta vs tors. theta energy: -121.011 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1267.032867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.032867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.821162 (E_RNA) where: Base-Base interactions energy: -885.393 where: short stacking energy: -378.742 Base-Backbone interact. energy: 0.015 local terms energy: -382.442587 where: bonds (distance) C4'-P energy: -61.236 bonds (distance) P-C4' energy: -63.544 flat angles C4'-P-C4' energy: -83.950 flat angles P-C4'-P energy: -65.236 tors. eta vs tors. theta energy: -108.476 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. 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: -1260.449423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.449423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.651743 (E_RNA) where: Base-Base interactions energy: -896.305 where: short stacking energy: -408.068 Base-Backbone interact. energy: -1.466 local terms energy: -363.880561 where: bonds (distance) C4'-P energy: -58.303 bonds (distance) P-C4' energy: -64.502 flat angles C4'-P-C4' energy: -75.630 flat angles P-C4'-P energy: -49.222 tors. eta vs tors. theta energy: -116.224 Dist. restrs. and SS energy: 1.202 (S_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: 377 Temperature: 1.200000 Total energy: -1179.292710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.292710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.437205 (E_RNA) where: Base-Base interactions energy: -831.003 where: short stacking energy: -351.383 Base-Backbone interact. energy: -0.668 local terms energy: -348.766887 where: bonds (distance) C4'-P energy: -67.503 bonds (distance) P-C4' energy: -59.538 flat angles C4'-P-C4' energy: -71.641 flat angles P-C4'-P energy: -44.801 tors. eta vs tors. theta energy: -105.284 Dist. restrs. and SS energy: 1.144 (S_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: 377 Temperature: 1.250000 Total energy: -1225.158338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.158338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.751273 (E_RNA) where: Base-Base interactions energy: -880.782 where: short stacking energy: -371.978 Base-Backbone interact. energy: -1.442 local terms energy: -343.527436 where: bonds (distance) C4'-P energy: -53.353 bonds (distance) P-C4' energy: -61.980 flat angles C4'-P-C4' energy: -80.591 flat angles P-C4'-P energy: -42.838 tors. eta vs tors. theta energy: -104.766 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -953.021846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.021846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.171017 (E_RNA) where: Base-Base interactions energy: -675.141 where: short stacking energy: -283.384 Base-Backbone interact. energy: -0.298 local terms energy: -287.732887 where: bonds (distance) C4'-P energy: -56.178 bonds (distance) P-C4' energy: -59.930 flat angles C4'-P-C4' energy: -62.546 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -74.675 Dist. restrs. and SS energy: 10.149 (S_DIST_RNA) chem. 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: -908.449150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.449150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.646533 (E_RNA) where: Base-Base interactions energy: -630.061 where: short stacking energy: -248.321 Base-Backbone interact. energy: -1.205 local terms energy: -282.380302 where: bonds (distance) C4'-P energy: -54.621 bonds (distance) P-C4' energy: -68.568 flat angles C4'-P-C4' energy: -56.605 flat angles P-C4'-P energy: -46.588 tors. eta vs tors. theta energy: -55.998 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1460.132881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.132881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.244666 (E_RNA) where: Base-Base interactions energy: -1025.689 where: short stacking energy: -442.720 Base-Backbone interact. energy: -0.184 local terms energy: -435.371026 where: bonds (distance) C4'-P energy: -80.456 bonds (distance) P-C4' energy: -77.074 flat angles C4'-P-C4' energy: -89.938 flat angles P-C4'-P energy: -63.579 tors. eta vs tors. theta energy: -124.324 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. 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: -1401.075824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.075824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.448424 (E_RNA) where: Base-Base interactions energy: -980.120 where: short stacking energy: -434.926 Base-Backbone interact. energy: -1.836 local terms energy: -419.492629 where: bonds (distance) C4'-P energy: -66.593 bonds (distance) P-C4' energy: -73.942 flat angles C4'-P-C4' energy: -90.141 flat angles P-C4'-P energy: -63.595 tors. eta vs tors. theta energy: -125.221 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1354.942829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.942829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.324126 (E_RNA) where: Base-Base interactions energy: -959.735 where: short stacking energy: -392.836 Base-Backbone interact. energy: -1.148 local terms energy: -394.441038 where: bonds (distance) C4'-P energy: -71.699 bonds (distance) P-C4' energy: -72.325 flat angles C4'-P-C4' energy: -78.594 flat angles P-C4'-P energy: -51.945 tors. eta vs tors. theta energy: -119.879 Dist. restrs. and SS energy: 0.381 (S_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: 378 Temperature: 1.050000 Total energy: -1368.789659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.789659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.101312 (E_RNA) where: Base-Base interactions energy: -967.748 where: short stacking energy: -417.585 Base-Backbone interact. energy: 4.327 local terms energy: -405.680530 where: bonds (distance) C4'-P energy: -66.210 bonds (distance) P-C4' energy: -60.291 flat angles C4'-P-C4' energy: -81.920 flat angles P-C4'-P energy: -66.854 tors. eta vs tors. theta energy: -130.406 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1278.080412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.080412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.145698 (E_RNA) where: Base-Base interactions energy: -870.910 where: short stacking energy: -362.550 Base-Backbone interact. energy: -2.201 local terms energy: -406.034837 where: bonds (distance) C4'-P energy: -75.648 bonds (distance) P-C4' energy: -82.549 flat angles C4'-P-C4' energy: -86.729 flat angles P-C4'-P energy: -58.066 tors. eta vs tors. theta energy: -103.044 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. 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: -1258.492086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.492086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.206492 (E_RNA) where: Base-Base interactions energy: -883.582 where: short stacking energy: -375.174 Base-Backbone interact. energy: -1.678 local terms energy: -373.946611 where: bonds (distance) C4'-P energy: -65.931 bonds (distance) P-C4' energy: -71.267 flat angles C4'-P-C4' energy: -72.156 flat angles P-C4'-P energy: -53.249 tors. eta vs tors. theta energy: -111.344 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1238.886609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.886609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.356295 (E_RNA) where: Base-Base interactions energy: -885.136 where: short stacking energy: -361.915 Base-Backbone interact. energy: 1.629 local terms energy: -355.849017 where: bonds (distance) C4'-P energy: -54.389 bonds (distance) P-C4' energy: -75.696 flat angles C4'-P-C4' energy: -74.948 flat angles P-C4'-P energy: -48.425 tors. eta vs tors. theta energy: -102.391 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1149.343468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.343468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.191135 (E_RNA) where: Base-Base interactions energy: -822.998 where: short stacking energy: -333.340 Base-Backbone interact. energy: -1.490 local terms energy: -325.702243 where: bonds (distance) C4'-P energy: -65.728 bonds (distance) P-C4' energy: -60.459 flat angles C4'-P-C4' energy: -68.672 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -94.103 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -958.935457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.935457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.459417 (E_RNA) where: Base-Base interactions energy: -660.526 where: short stacking energy: -273.216 Base-Backbone interact. energy: 3.767 local terms energy: -310.699828 where: bonds (distance) C4'-P energy: -56.237 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -71.903 flat angles P-C4'-P energy: -54.525 tors. eta vs tors. theta energy: -74.092 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -896.558244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.558244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.680641 (E_RNA) where: Base-Base interactions energy: -635.123 where: short stacking energy: -260.747 Base-Backbone interact. energy: 0.539 local terms energy: -273.096588 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -63.044 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -45.656 tors. eta vs tors. theta energy: -62.625 Dist. restrs. and SS energy: 11.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1447.262738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.262738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.088833 (E_RNA) where: Base-Base interactions energy: -1042.314 where: short stacking energy: -455.403 Base-Backbone interact. energy: 1.064 local terms energy: -406.838740 where: bonds (distance) C4'-P energy: -59.756 bonds (distance) P-C4' energy: -75.867 flat angles C4'-P-C4' energy: -83.005 flat angles P-C4'-P energy: -56.356 tors. eta vs tors. theta energy: -131.854 Dist. restrs. and SS energy: 0.826 (S_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: 379 Temperature: 0.950000 Total energy: -1406.582483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.582483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.103052 (E_RNA) where: Base-Base interactions energy: -987.837 where: short stacking energy: -416.313 Base-Backbone interact. energy: -2.804 local terms energy: -416.461705 where: bonds (distance) C4'-P energy: -73.291 bonds (distance) P-C4' energy: -77.692 flat angles C4'-P-C4' energy: -92.156 flat angles P-C4'-P energy: -55.372 tors. eta vs tors. theta energy: -117.951 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1372.527847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.527847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.838684 (E_RNA) where: Base-Base interactions energy: -958.803 where: short stacking energy: -426.970 Base-Backbone interact. energy: -2.701 local terms energy: -411.334956 where: bonds (distance) C4'-P energy: -66.656 bonds (distance) P-C4' energy: -73.267 flat angles C4'-P-C4' energy: -84.524 flat angles P-C4'-P energy: -58.795 tors. eta vs tors. theta energy: -128.092 Dist. restrs. and SS energy: 0.311 (S_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: 379 Temperature: 1.050000 Total energy: -1340.815187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.815187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.368136 (E_RNA) where: Base-Base interactions energy: -954.809 where: short stacking energy: -404.258 Base-Backbone interact. energy: -1.570 local terms energy: -384.989427 where: bonds (distance) C4'-P energy: -65.664 bonds (distance) P-C4' energy: -66.258 flat angles C4'-P-C4' energy: -81.275 flat angles P-C4'-P energy: -56.629 tors. eta vs tors. theta energy: -115.163 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1287.939789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.939789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.565029 (E_RNA) where: Base-Base interactions energy: -903.091 where: short stacking energy: -391.413 Base-Backbone interact. energy: -1.432 local terms energy: -384.042166 where: bonds (distance) C4'-P energy: -62.199 bonds (distance) P-C4' energy: -68.074 flat angles C4'-P-C4' energy: -86.416 flat angles P-C4'-P energy: -59.125 tors. eta vs tors. theta energy: -108.229 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. 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: -1252.337210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.337210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.943533 (E_RNA) where: Base-Base interactions energy: -875.990 where: short stacking energy: -399.067 Base-Backbone interact. energy: 0.915 local terms energy: -377.867666 where: bonds (distance) C4'-P energy: -55.409 bonds (distance) P-C4' energy: -66.680 flat angles C4'-P-C4' energy: -76.930 flat angles P-C4'-P energy: -55.503 tors. eta vs tors. theta energy: -123.345 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1225.211907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.211907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.938122 (E_RNA) where: Base-Base interactions energy: -877.583 where: short stacking energy: -361.079 Base-Backbone interact. energy: 0.178 local terms energy: -348.533603 where: bonds (distance) C4'-P energy: -60.059 bonds (distance) P-C4' energy: -64.050 flat angles C4'-P-C4' energy: -81.922 flat angles P-C4'-P energy: -46.557 tors. eta vs tors. theta energy: -95.946 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1153.756737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.756737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.590759 (E_RNA) where: Base-Base interactions energy: -807.364 where: short stacking energy: -331.086 Base-Backbone interact. energy: -0.661 local terms energy: -346.565566 where: bonds (distance) C4'-P energy: -57.424 bonds (distance) P-C4' energy: -76.463 flat angles C4'-P-C4' energy: -69.439 flat angles P-C4'-P energy: -52.041 tors. eta vs tors. theta energy: -91.199 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -971.829603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.829603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.563780 (E_RNA) where: Base-Base interactions energy: -683.385 where: short stacking energy: -287.619 Base-Backbone interact. energy: -3.598 local terms energy: -289.581451 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -59.718 flat angles C4'-P-C4' energy: -69.499 flat angles P-C4'-P energy: -46.311 tors. eta vs tors. theta energy: -66.277 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -882.745188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.745188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.937669 (E_RNA) where: Base-Base interactions energy: -624.129 where: short stacking energy: -252.607 Base-Backbone interact. energy: -2.218 local terms energy: -261.590496 where: bonds (distance) C4'-P energy: -56.479 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -69.390 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -56.491 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1451.510739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.510739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.753140 (E_RNA) where: Base-Base interactions energy: -1022.784 where: short stacking energy: -459.302 Base-Backbone interact. energy: 0.929 local terms energy: -430.898261 where: bonds (distance) C4'-P energy: -74.270 bonds (distance) P-C4' energy: -81.120 flat angles C4'-P-C4' energy: -85.712 flat angles P-C4'-P energy: -64.161 tors. eta vs tors. theta energy: -125.636 Dist. restrs. and SS energy: 1.242 (S_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: 380 Temperature: 0.950000 Total energy: -1402.444029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.444029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.653750 (E_RNA) where: Base-Base interactions energy: -999.406 where: short stacking energy: -447.938 Base-Backbone interact. energy: -0.052 local terms energy: -403.196000 where: bonds (distance) C4'-P energy: -67.652 bonds (distance) P-C4' energy: -66.125 flat angles C4'-P-C4' energy: -87.123 flat angles P-C4'-P energy: -53.668 tors. eta vs tors. theta energy: -128.627 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1360.323719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.323719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.132838 (E_RNA) where: Base-Base interactions energy: -945.072 where: short stacking energy: -411.817 Base-Backbone interact. energy: -0.593 local terms energy: -415.468003 where: bonds (distance) C4'-P energy: -73.551 bonds (distance) P-C4' energy: -73.487 flat angles C4'-P-C4' energy: -83.724 flat angles P-C4'-P energy: -58.168 tors. eta vs tors. theta energy: -126.538 Dist. restrs. and SS energy: 0.809 (S_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: 380 Temperature: 1.050000 Total energy: -1319.614538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.614538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.613570 (E_RNA) where: Base-Base interactions energy: -931.514 where: short stacking energy: -404.626 Base-Backbone interact. energy: -1.897 local terms energy: -387.202273 where: bonds (distance) C4'-P energy: -69.562 bonds (distance) P-C4' energy: -66.700 flat angles C4'-P-C4' energy: -78.314 flat angles P-C4'-P energy: -55.781 tors. eta vs tors. theta energy: -116.845 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1335.045932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.045932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.373645 (E_RNA) where: Base-Base interactions energy: -955.751 where: short stacking energy: -391.085 Base-Backbone interact. energy: -2.258 local terms energy: -377.365403 where: bonds (distance) C4'-P energy: -64.741 bonds (distance) P-C4' energy: -66.558 flat angles C4'-P-C4' energy: -79.997 flat angles P-C4'-P energy: -51.860 tors. eta vs tors. theta energy: -114.209 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. 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: -1236.456111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.456111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.462411 (E_RNA) where: Base-Base interactions energy: -876.300 where: short stacking energy: -374.181 Base-Backbone interact. energy: -0.867 local terms energy: -360.294785 where: bonds (distance) C4'-P energy: -57.404 bonds (distance) P-C4' energy: -62.659 flat angles C4'-P-C4' energy: -84.647 flat angles P-C4'-P energy: -47.094 tors. eta vs tors. theta energy: -108.491 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1184.719764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.719764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.153870 (E_RNA) where: Base-Base interactions energy: -860.304 where: short stacking energy: -354.086 Base-Backbone interact. energy: 1.266 local terms energy: -327.115904 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -75.573 flat angles C4'-P-C4' energy: -75.429 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -96.948 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1174.724037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.724037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.431116 (E_RNA) where: Base-Base interactions energy: -832.696 where: short stacking energy: -357.053 Base-Backbone interact. energy: 1.161 local terms energy: -343.895667 where: bonds (distance) C4'-P energy: -59.355 bonds (distance) P-C4' energy: -63.839 flat angles C4'-P-C4' energy: -77.943 flat angles P-C4'-P energy: -44.771 tors. eta vs tors. theta energy: -97.988 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. 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: -959.184616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.184616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.526893 (E_RNA) where: Base-Base interactions energy: -663.420 where: short stacking energy: -272.347 Base-Backbone interact. energy: -1.603 local terms energy: -298.504790 where: bonds (distance) C4'-P energy: -67.871 bonds (distance) P-C4' energy: -62.171 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -45.101 tors. eta vs tors. theta energy: -67.556 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -898.891221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.891221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.583200 (E_RNA) where: Base-Base interactions energy: -623.411 where: short stacking energy: -256.694 Base-Backbone interact. energy: -2.351 local terms energy: -276.820728 where: bonds (distance) C4'-P energy: -71.266 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -65.013 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -58.674 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1464.972894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.972894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.959377 (E_RNA) where: Base-Base interactions energy: -1021.346 where: short stacking energy: -458.343 Base-Backbone interact. energy: -1.946 local terms energy: -442.668168 where: bonds (distance) C4'-P energy: -77.264 bonds (distance) P-C4' energy: -81.529 flat angles C4'-P-C4' energy: -87.182 flat angles P-C4'-P energy: -61.802 tors. eta vs tors. theta energy: -134.891 Dist. restrs. and SS energy: 0.986 (S_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: 381 Temperature: 0.950000 Total energy: -1380.284903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.284903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.568279 (E_RNA) where: Base-Base interactions energy: -974.059 where: short stacking energy: -417.817 Base-Backbone interact. energy: -2.387 local terms energy: -404.122375 where: bonds (distance) C4'-P energy: -72.189 bonds (distance) P-C4' energy: -70.716 flat angles C4'-P-C4' energy: -84.459 flat angles P-C4'-P energy: -62.415 tors. eta vs tors. theta energy: -114.343 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1390.739907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.739907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.013459 (E_RNA) where: Base-Base interactions energy: -959.637 where: short stacking energy: -420.459 Base-Backbone interact. energy: -1.531 local terms energy: -429.845911 where: bonds (distance) C4'-P energy: -75.184 bonds (distance) P-C4' energy: -67.250 flat angles C4'-P-C4' energy: -86.830 flat angles P-C4'-P energy: -70.086 tors. eta vs tors. theta energy: -130.496 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1365.916561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.916561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.615968 (E_RNA) where: Base-Base interactions energy: -958.409 where: short stacking energy: -426.774 Base-Backbone interact. energy: -0.850 local terms energy: -407.357507 where: bonds (distance) C4'-P energy: -68.884 bonds (distance) P-C4' energy: -72.683 flat angles C4'-P-C4' energy: -80.042 flat angles P-C4'-P energy: -54.695 tors. eta vs tors. theta energy: -131.055 Dist. restrs. and SS energy: 0.699 (S_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: 381 Temperature: 1.100000 Total energy: -1307.054569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.054569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.061140 (E_RNA) where: Base-Base interactions energy: -923.342 where: short stacking energy: -386.784 Base-Backbone interact. energy: -0.887 local terms energy: -383.832490 where: bonds (distance) C4'-P energy: -62.968 bonds (distance) P-C4' energy: -65.950 flat angles C4'-P-C4' energy: -85.733 flat angles P-C4'-P energy: -56.149 tors. eta vs tors. theta energy: -113.032 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1218.964355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.964355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.719993 (E_RNA) where: Base-Base interactions energy: -866.107 where: short stacking energy: -380.768 Base-Backbone interact. energy: 2.831 local terms energy: -356.443971 where: bonds (distance) C4'-P energy: -59.554 bonds (distance) P-C4' energy: -64.499 flat angles C4'-P-C4' energy: -77.565 flat angles P-C4'-P energy: -53.640 tors. eta vs tors. theta energy: -101.186 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1213.775119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.775119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.835077 (E_RNA) where: Base-Base interactions energy: -857.426 where: short stacking energy: -367.696 Base-Backbone interact. energy: -1.493 local terms energy: -355.915233 where: bonds (distance) C4'-P energy: -66.714 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -70.836 flat angles P-C4'-P energy: -54.004 tors. eta vs tors. theta energy: -109.773 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1149.449004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.449004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.864358 (E_RNA) where: Base-Base interactions energy: -795.694 where: short stacking energy: -333.073 Base-Backbone interact. energy: -2.183 local terms energy: -353.986737 where: bonds (distance) C4'-P energy: -62.870 bonds (distance) P-C4' energy: -56.988 flat angles C4'-P-C4' energy: -74.609 flat angles P-C4'-P energy: -62.259 tors. eta vs tors. theta energy: -97.261 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -938.704996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.704996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.054656 (E_RNA) where: Base-Base interactions energy: -652.925 where: short stacking energy: -277.997 Base-Backbone interact. energy: -2.119 local terms energy: -295.010574 where: bonds (distance) C4'-P energy: -63.016 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -61.008 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -73.026 Dist. restrs. and SS energy: 11.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -886.085285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.085285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.237650 (E_RNA) where: Base-Base interactions energy: -616.976 where: short stacking energy: -247.368 Base-Backbone interact. energy: 2.753 local terms energy: -274.014668 where: bonds (distance) C4'-P energy: -63.012 bonds (distance) P-C4' energy: -58.627 flat angles C4'-P-C4' energy: -59.280 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -59.638 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1445.057790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.057790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.331702 (E_RNA) where: Base-Base interactions energy: -1008.797 where: short stacking energy: -435.673 Base-Backbone interact. energy: -1.535 local terms energy: -434.999000 where: bonds (distance) C4'-P energy: -69.755 bonds (distance) P-C4' energy: -81.028 flat angles C4'-P-C4' energy: -89.827 flat angles P-C4'-P energy: -67.892 tors. eta vs tors. theta energy: -126.496 Dist. restrs. and SS energy: 0.274 (S_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: 382 Temperature: 0.950000 Total energy: -1391.775316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.775316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.974258 (E_RNA) where: Base-Base interactions energy: -991.715 where: short stacking energy: -421.496 Base-Backbone interact. energy: -0.582 local terms energy: -399.677172 where: bonds (distance) C4'-P energy: -68.247 bonds (distance) P-C4' energy: -71.526 flat angles C4'-P-C4' energy: -87.280 flat angles P-C4'-P energy: -51.646 tors. eta vs tors. theta energy: -120.978 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1350.624225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.624225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.873959 (E_RNA) where: Base-Base interactions energy: -938.015 where: short stacking energy: -404.875 Base-Backbone interact. energy: -2.155 local terms energy: -410.704158 where: bonds (distance) C4'-P energy: -74.069 bonds (distance) P-C4' energy: -82.860 flat angles C4'-P-C4' energy: -78.258 flat angles P-C4'-P energy: -58.311 tors. eta vs tors. theta energy: -117.207 Dist. restrs. and SS energy: 0.250 (S_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: 382 Temperature: 1.050000 Total energy: -1370.671000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.671000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.013780 (E_RNA) where: Base-Base interactions energy: -972.071 where: short stacking energy: -425.604 Base-Backbone interact. energy: -0.625 local terms energy: -398.317935 where: bonds (distance) C4'-P energy: -68.643 bonds (distance) P-C4' energy: -68.862 flat angles C4'-P-C4' energy: -85.132 flat angles P-C4'-P energy: -51.266 tors. eta vs tors. theta energy: -124.415 Dist. restrs. and SS energy: 0.343 (S_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: 382 Temperature: 1.100000 Total energy: -1312.939820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.939820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.216833 (E_RNA) where: Base-Base interactions energy: -927.887 where: short stacking energy: -393.425 Base-Backbone interact. energy: 2.249 local terms energy: -388.578842 where: bonds (distance) C4'-P energy: -63.823 bonds (distance) P-C4' energy: -74.885 flat angles C4'-P-C4' energy: -81.098 flat angles P-C4'-P energy: -48.470 tors. eta vs tors. theta energy: -120.304 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1244.162842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.162842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.112091 (E_RNA) where: Base-Base interactions energy: -897.174 where: short stacking energy: -374.841 Base-Backbone interact. energy: 1.456 local terms energy: -349.394478 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -67.029 flat angles C4'-P-C4' energy: -78.525 flat angles P-C4'-P energy: -51.828 tors. eta vs tors. theta energy: -99.217 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1203.953969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.953969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.155293 (E_RNA) where: Base-Base interactions energy: -878.463 where: short stacking energy: -358.267 Base-Backbone interact. energy: 4.029 local terms energy: -330.721215 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -75.354 flat angles C4'-P-C4' energy: -73.611 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -90.357 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1155.612811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.612811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.157931 (E_RNA) where: Base-Base interactions energy: -817.419 where: short stacking energy: -348.577 Base-Backbone interact. energy: 0.249 local terms energy: -339.987910 where: bonds (distance) C4'-P energy: -62.594 bonds (distance) P-C4' energy: -62.030 flat angles C4'-P-C4' energy: -71.897 flat angles P-C4'-P energy: -44.393 tors. eta vs tors. theta energy: -99.074 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -996.357797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.357797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.246789 (E_RNA) where: Base-Base interactions energy: -689.176 where: short stacking energy: -289.991 Base-Backbone interact. energy: 0.436 local terms energy: -314.507329 where: bonds (distance) C4'-P energy: -72.165 bonds (distance) P-C4' energy: -63.032 flat angles C4'-P-C4' energy: -69.615 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -77.237 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -924.312652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.312652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.510193 (E_RNA) where: Base-Base interactions energy: -657.241 where: short stacking energy: -257.909 Base-Backbone interact. energy: 1.566 local terms energy: -277.835810 where: bonds (distance) C4'-P energy: -75.372 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -78.054 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 9.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1431.216265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.216265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.472158 (E_RNA) where: Base-Base interactions energy: -1007.729 where: short stacking energy: -419.330 Base-Backbone interact. energy: -2.087 local terms energy: -421.656021 where: bonds (distance) C4'-P energy: -78.820 bonds (distance) P-C4' energy: -77.987 flat angles C4'-P-C4' energy: -90.780 flat angles P-C4'-P energy: -57.282 tors. eta vs tors. theta energy: -116.787 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1401.061594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.061594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.511656 (E_RNA) where: Base-Base interactions energy: -993.891 where: short stacking energy: -432.264 Base-Backbone interact. energy: 6.767 local terms energy: -414.387703 where: bonds (distance) C4'-P energy: -72.552 bonds (distance) P-C4' energy: -70.584 flat angles C4'-P-C4' energy: -76.904 flat angles P-C4'-P energy: -63.789 tors. eta vs tors. theta energy: -130.559 Dist. restrs. and SS energy: 0.450 (S_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: 383 Temperature: 1.000000 Total energy: -1372.009993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.009993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.983055 (E_RNA) where: Base-Base interactions energy: -972.884 where: short stacking energy: -414.208 Base-Backbone interact. energy: -0.018 local terms energy: -400.080790 where: bonds (distance) C4'-P energy: -70.705 bonds (distance) P-C4' energy: -70.662 flat angles C4'-P-C4' energy: -87.697 flat angles P-C4'-P energy: -55.471 tors. eta vs tors. theta energy: -115.547 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1354.845517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.845517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.368952 (E_RNA) where: Base-Base interactions energy: -953.462 where: short stacking energy: -386.960 Base-Backbone interact. energy: 2.175 local terms energy: -404.082155 where: bonds (distance) C4'-P energy: -74.003 bonds (distance) P-C4' energy: -79.157 flat angles C4'-P-C4' energy: -74.767 flat angles P-C4'-P energy: -53.090 tors. eta vs tors. theta energy: -123.066 Dist. restrs. and SS energy: 0.523 (S_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: 383 Temperature: 1.100000 Total energy: -1332.842022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.842022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.104750 (E_RNA) where: Base-Base interactions energy: -936.674 where: short stacking energy: -403.099 Base-Backbone interact. energy: -1.455 local terms energy: -394.975055 where: bonds (distance) C4'-P energy: -72.897 bonds (distance) P-C4' energy: -63.404 flat angles C4'-P-C4' energy: -89.541 flat angles P-C4'-P energy: -52.409 tors. eta vs tors. theta energy: -116.724 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1224.458395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.458395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.912594 (E_RNA) where: Base-Base interactions energy: -879.078 where: short stacking energy: -378.204 Base-Backbone interact. energy: -2.377 local terms energy: -344.457250 where: bonds (distance) C4'-P energy: -56.772 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -81.657 flat angles P-C4'-P energy: -59.237 tors. eta vs tors. theta energy: -104.811 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1209.783525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.783525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.317420 (E_RNA) where: Base-Base interactions energy: -833.270 where: short stacking energy: -364.175 Base-Backbone interact. energy: -1.958 local terms energy: -375.088637 where: bonds (distance) C4'-P energy: -71.505 bonds (distance) P-C4' energy: -70.705 flat angles C4'-P-C4' energy: -82.615 flat angles P-C4'-P energy: -43.827 tors. eta vs tors. theta energy: -106.437 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. 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: -1183.110312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.110312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.181950 (E_RNA) where: Base-Base interactions energy: -856.152 where: short stacking energy: -368.834 Base-Backbone interact. energy: 1.900 local terms energy: -329.930376 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -81.190 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -110.726 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. 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: -1013.716102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.716102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.664421 (E_RNA) where: Base-Base interactions energy: -690.369 where: short stacking energy: -283.074 Base-Backbone interact. energy: 2.459 local terms energy: -332.754623 where: bonds (distance) C4'-P energy: -65.560 bonds (distance) P-C4' energy: -72.482 flat angles C4'-P-C4' energy: -77.088 flat angles P-C4'-P energy: -49.185 tors. eta vs tors. theta energy: -68.440 Dist. restrs. and SS energy: 6.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -928.107697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.107697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.301976 (E_RNA) where: Base-Base interactions energy: -646.314 where: short stacking energy: -252.797 Base-Backbone interact. energy: -1.176 local terms energy: -284.811701 where: bonds (distance) C4'-P energy: -62.933 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -68.067 flat angles P-C4'-P energy: -48.366 tors. eta vs tors. theta energy: -54.300 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1424.576997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.576997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.227208 (E_RNA) where: Base-Base interactions energy: -1016.230 where: short stacking energy: -441.275 Base-Backbone interact. energy: -0.126 local terms energy: -408.871636 where: bonds (distance) C4'-P energy: -78.167 bonds (distance) P-C4' energy: -64.904 flat angles C4'-P-C4' energy: -87.893 flat angles P-C4'-P energy: -52.775 tors. eta vs tors. theta energy: -125.134 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1395.786107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.786107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.115157 (E_RNA) where: Base-Base interactions energy: -992.113 where: short stacking energy: -435.991 Base-Backbone interact. energy: -1.930 local terms energy: -402.071893 where: bonds (distance) C4'-P energy: -59.038 bonds (distance) P-C4' energy: -71.098 flat angles C4'-P-C4' energy: -88.604 flat angles P-C4'-P energy: -64.859 tors. eta vs tors. theta energy: -118.473 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1386.426221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.426221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.948723 (E_RNA) where: Base-Base interactions energy: -985.308 where: short stacking energy: -429.516 Base-Backbone interact. energy: -1.438 local terms energy: -400.202034 where: bonds (distance) C4'-P energy: -64.334 bonds (distance) P-C4' energy: -66.181 flat angles C4'-P-C4' energy: -91.007 flat angles P-C4'-P energy: -54.269 tors. eta vs tors. theta energy: -124.411 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. 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: -1334.425158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.425158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.150117 (E_RNA) where: Base-Base interactions energy: -941.118 where: short stacking energy: -388.627 Base-Backbone interact. energy: -0.268 local terms energy: -393.763386 where: bonds (distance) C4'-P energy: -72.356 bonds (distance) P-C4' energy: -68.800 flat angles C4'-P-C4' energy: -84.764 flat angles P-C4'-P energy: -51.474 tors. eta vs tors. theta energy: -116.370 Dist. restrs. and SS energy: 0.725 (S_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: 384 Temperature: 1.100000 Total energy: -1297.195266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.195266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.014527 (E_RNA) where: Base-Base interactions energy: -913.983 where: short stacking energy: -404.867 Base-Backbone interact. energy: -1.001 local terms energy: -383.029705 where: bonds (distance) C4'-P energy: -60.949 bonds (distance) P-C4' energy: -82.629 flat angles C4'-P-C4' energy: -79.432 flat angles P-C4'-P energy: -42.290 tors. eta vs tors. theta energy: -117.731 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1256.159302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.159302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.453593 (E_RNA) where: Base-Base interactions energy: -887.983 where: short stacking energy: -360.473 Base-Backbone interact. energy: -0.788 local terms energy: -367.681914 where: bonds (distance) C4'-P energy: -71.353 bonds (distance) P-C4' energy: -64.205 flat angles C4'-P-C4' energy: -78.957 flat angles P-C4'-P energy: -42.603 tors. eta vs tors. theta energy: -110.564 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1215.274040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.274040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.689379 (E_RNA) where: Base-Base interactions energy: -857.752 where: short stacking energy: -366.748 Base-Backbone interact. energy: -2.187 local terms energy: -355.750768 where: bonds (distance) C4'-P energy: -62.371 bonds (distance) P-C4' energy: -61.367 flat angles C4'-P-C4' energy: -72.057 flat angles P-C4'-P energy: -53.820 tors. eta vs tors. theta energy: -106.135 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. 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: -1154.192955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.192955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.822498 (E_RNA) where: Base-Base interactions energy: -813.014 where: short stacking energy: -324.656 Base-Backbone interact. energy: -0.463 local terms energy: -342.345724 where: bonds (distance) C4'-P energy: -60.252 bonds (distance) P-C4' energy: -63.422 flat angles C4'-P-C4' energy: -70.415 flat angles P-C4'-P energy: -49.540 tors. eta vs tors. theta energy: -98.716 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. 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: -1007.997937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.997937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.703836 (E_RNA) where: Base-Base interactions energy: -697.860 where: short stacking energy: -288.047 Base-Backbone interact. energy: -2.638 local terms energy: -320.205770 where: bonds (distance) C4'-P energy: -60.394 bonds (distance) P-C4' energy: -78.306 flat angles C4'-P-C4' energy: -65.465 flat angles P-C4'-P energy: -43.560 tors. eta vs tors. theta energy: -72.481 Dist. restrs. and SS energy: 12.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -910.719802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.719802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.071529 (E_RNA) where: Base-Base interactions energy: -621.098 where: short stacking energy: -271.735 Base-Backbone interact. energy: 1.614 local terms energy: -300.587345 where: bonds (distance) C4'-P energy: -62.476 bonds (distance) P-C4' energy: -69.579 flat angles C4'-P-C4' energy: -57.930 flat angles P-C4'-P energy: -45.807 tors. eta vs tors. theta energy: -64.796 Dist. restrs. and SS energy: 9.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1434.624247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.624247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.928171 (E_RNA) where: Base-Base interactions energy: -1009.756 where: short stacking energy: -444.345 Base-Backbone interact. energy: -0.177 local terms energy: -424.995090 where: bonds (distance) C4'-P energy: -70.938 bonds (distance) P-C4' energy: -72.581 flat angles C4'-P-C4' energy: -88.169 flat angles P-C4'-P energy: -63.047 tors. eta vs tors. theta energy: -130.259 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1408.374062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.374062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.048864 (E_RNA) where: Base-Base interactions energy: -995.617 where: short stacking energy: -429.858 Base-Backbone interact. energy: -0.929 local terms energy: -412.502552 where: bonds (distance) C4'-P energy: -73.144 bonds (distance) P-C4' energy: -64.735 flat angles C4'-P-C4' energy: -89.482 flat angles P-C4'-P energy: -62.243 tors. eta vs tors. theta energy: -122.898 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1406.498999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.498999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.098239 (E_RNA) where: Base-Base interactions energy: -976.733 where: short stacking energy: -429.628 Base-Backbone interact. energy: -1.238 local terms energy: -429.126790 where: bonds (distance) C4'-P energy: -78.413 bonds (distance) P-C4' energy: -75.259 flat angles C4'-P-C4' energy: -97.516 flat angles P-C4'-P energy: -56.641 tors. eta vs tors. theta energy: -121.298 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1344.430287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.430287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.956683 (E_RNA) where: Base-Base interactions energy: -937.473 where: short stacking energy: -400.084 Base-Backbone interact. energy: -0.910 local terms energy: -406.573533 where: bonds (distance) C4'-P energy: -75.146 bonds (distance) P-C4' energy: -77.047 flat angles C4'-P-C4' energy: -86.904 flat angles P-C4'-P energy: -45.402 tors. eta vs tors. theta energy: -122.074 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1299.910784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.910784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.411593 (E_RNA) where: Base-Base interactions energy: -910.773 where: short stacking energy: -383.189 Base-Backbone interact. energy: -3.688 local terms energy: -385.951255 where: bonds (distance) C4'-P energy: -62.688 bonds (distance) P-C4' energy: -81.031 flat angles C4'-P-C4' energy: -75.631 flat angles P-C4'-P energy: -48.719 tors. eta vs tors. theta energy: -117.883 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1292.263509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.263509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.017642 (E_RNA) where: Base-Base interactions energy: -915.578 where: short stacking energy: -371.934 Base-Backbone interact. energy: 0.566 local terms energy: -378.005566 where: bonds (distance) C4'-P energy: -71.959 bonds (distance) P-C4' energy: -62.318 flat angles C4'-P-C4' energy: -74.479 flat angles P-C4'-P energy: -50.486 tors. eta vs tors. theta energy: -118.764 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1212.771197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.771197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.604200 (E_RNA) where: Base-Base interactions energy: -852.044 where: short stacking energy: -357.553 Base-Backbone interact. energy: -2.248 local terms energy: -359.312158 where: bonds (distance) C4'-P energy: -68.462 bonds (distance) P-C4' energy: -63.550 flat angles C4'-P-C4' energy: -73.835 flat angles P-C4'-P energy: -49.681 tors. eta vs tors. theta energy: -103.784 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. 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: -1148.486982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.486982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.620560 (E_RNA) where: Base-Base interactions energy: -800.005 where: short stacking energy: -331.615 Base-Backbone interact. energy: -1.275 local terms energy: -348.340055 where: bonds (distance) C4'-P energy: -60.370 bonds (distance) P-C4' energy: -63.138 flat angles C4'-P-C4' energy: -73.331 flat angles P-C4'-P energy: -52.518 tors. eta vs tors. theta energy: -98.984 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. 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: -1003.577422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.577422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.251219 (E_RNA) where: Base-Base interactions energy: -705.668 where: short stacking energy: -299.773 Base-Backbone interact. energy: -1.601 local terms energy: -299.982198 where: bonds (distance) C4'-P energy: -53.517 bonds (distance) P-C4' energy: -69.103 flat angles C4'-P-C4' energy: -62.159 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -80.873 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -902.387878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.387878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.408363 (E_RNA) where: Base-Base interactions energy: -630.347 where: short stacking energy: -273.132 Base-Backbone interact. energy: 5.694 local terms energy: -285.756044 where: bonds (distance) C4'-P energy: -75.618 bonds (distance) P-C4' energy: -57.063 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -62.566 Dist. restrs. and SS energy: 8.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1417.936240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.936240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.273577 (E_RNA) where: Base-Base interactions energy: -1003.374 where: short stacking energy: -432.286 Base-Backbone interact. energy: -0.109 local terms energy: -414.791044 where: bonds (distance) C4'-P energy: -76.649 bonds (distance) P-C4' energy: -64.221 flat angles C4'-P-C4' energy: -91.083 flat angles P-C4'-P energy: -56.321 tors. eta vs tors. theta energy: -126.516 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1451.162199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.162199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.764188 (E_RNA) where: Base-Base interactions energy: -1035.204 where: short stacking energy: -439.238 Base-Backbone interact. energy: -1.826 local terms energy: -414.734128 where: bonds (distance) C4'-P energy: -66.552 bonds (distance) P-C4' energy: -72.280 flat angles C4'-P-C4' energy: -86.091 flat angles P-C4'-P energy: -63.355 tors. eta vs tors. theta energy: -126.456 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1381.790420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.790420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.232205 (E_RNA) where: Base-Base interactions energy: -955.530 where: short stacking energy: -424.399 Base-Backbone interact. energy: -0.642 local terms energy: -426.060025 where: bonds (distance) C4'-P energy: -77.053 bonds (distance) P-C4' energy: -79.987 flat angles C4'-P-C4' energy: -82.276 flat angles P-C4'-P energy: -60.325 tors. eta vs tors. theta energy: -126.419 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1351.960128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.960128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.346648 (E_RNA) where: Base-Base interactions energy: -945.606 where: short stacking energy: -373.502 Base-Backbone interact. energy: -2.916 local terms energy: -403.824872 where: bonds (distance) C4'-P energy: -75.753 bonds (distance) P-C4' energy: -65.314 flat angles C4'-P-C4' energy: -87.782 flat angles P-C4'-P energy: -54.096 tors. eta vs tors. theta energy: -120.881 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1306.399196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.399196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.868283 (E_RNA) where: Base-Base interactions energy: -927.476 where: short stacking energy: -398.731 Base-Backbone interact. energy: 0.952 local terms energy: -380.344515 where: bonds (distance) C4'-P energy: -71.916 bonds (distance) P-C4' energy: -62.986 flat angles C4'-P-C4' energy: -76.144 flat angles P-C4'-P energy: -50.182 tors. eta vs tors. theta energy: -119.117 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1241.155504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.155504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.476616 (E_RNA) where: Base-Base interactions energy: -876.422 where: short stacking energy: -373.938 Base-Backbone interact. energy: -2.182 local terms energy: -363.873329 where: bonds (distance) C4'-P energy: -59.859 bonds (distance) P-C4' energy: -64.822 flat angles C4'-P-C4' energy: -85.610 flat angles P-C4'-P energy: -45.994 tors. eta vs tors. theta energy: -107.589 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1203.166575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.166575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.943086 (E_RNA) where: Base-Base interactions energy: -865.081 where: short stacking energy: -366.848 Base-Backbone interact. energy: 4.856 local terms energy: -343.718356 where: bonds (distance) C4'-P energy: -53.914 bonds (distance) P-C4' energy: -60.020 flat angles C4'-P-C4' energy: -72.809 flat angles P-C4'-P energy: -55.022 tors. eta vs tors. theta energy: -101.953 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. 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: -1150.385875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.385875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.068893 (E_RNA) where: Base-Base interactions energy: -799.507 where: short stacking energy: -319.295 Base-Backbone interact. energy: -1.358 local terms energy: -350.204465 where: bonds (distance) C4'-P energy: -64.088 bonds (distance) P-C4' energy: -70.794 flat angles C4'-P-C4' energy: -68.637 flat angles P-C4'-P energy: -51.426 tors. eta vs tors. theta energy: -95.259 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1017.752598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.752598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.339157 (E_RNA) where: Base-Base interactions energy: -722.825 where: short stacking energy: -289.938 Base-Backbone interact. energy: -1.292 local terms energy: -297.222291 where: bonds (distance) C4'-P energy: -54.520 bonds (distance) P-C4' energy: -69.222 flat angles C4'-P-C4' energy: -67.178 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -76.858 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -921.999386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.999386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.024403 (E_RNA) where: Base-Base interactions energy: -642.534 where: short stacking energy: -266.529 Base-Backbone interact. energy: -2.366 local terms energy: -281.124761 where: bonds (distance) C4'-P energy: -56.597 bonds (distance) P-C4' energy: -69.871 flat angles C4'-P-C4' energy: -58.397 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -57.435 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1435.005045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.005045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.169352 (E_RNA) where: Base-Base interactions energy: -1009.909 where: short stacking energy: -437.554 Base-Backbone interact. energy: -1.572 local terms energy: -423.688033 where: bonds (distance) C4'-P energy: -76.515 bonds (distance) P-C4' energy: -67.800 flat angles C4'-P-C4' energy: -88.682 flat angles P-C4'-P energy: -60.283 tors. eta vs tors. theta energy: -130.409 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1436.337890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.337890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.641690 (E_RNA) where: Base-Base interactions energy: -1004.706 where: short stacking energy: -435.777 Base-Backbone interact. energy: -1.803 local terms energy: -430.132582 where: bonds (distance) C4'-P energy: -72.191 bonds (distance) P-C4' energy: -83.455 flat angles C4'-P-C4' energy: -90.516 flat angles P-C4'-P energy: -60.229 tors. eta vs tors. theta energy: -123.742 Dist. restrs. and SS energy: 0.304 (S_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: 387 Temperature: 1.000000 Total energy: -1386.721060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.721060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.194926 (E_RNA) where: Base-Base interactions energy: -980.745 where: short stacking energy: -424.713 Base-Backbone interact. energy: -1.048 local terms energy: -405.402368 where: bonds (distance) C4'-P energy: -71.899 bonds (distance) P-C4' energy: -65.254 flat angles C4'-P-C4' energy: -86.379 flat angles P-C4'-P energy: -49.961 tors. eta vs tors. theta energy: -131.909 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1360.725588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.725588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.957576 (E_RNA) where: Base-Base interactions energy: -946.968 where: short stacking energy: -415.319 Base-Backbone interact. energy: 1.348 local terms energy: -415.337966 where: bonds (distance) C4'-P energy: -74.704 bonds (distance) P-C4' energy: -78.144 flat angles C4'-P-C4' energy: -86.252 flat angles P-C4'-P energy: -51.065 tors. eta vs tors. theta energy: -125.174 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1323.508103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.508103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.143023 (E_RNA) where: Base-Base interactions energy: -944.565 where: short stacking energy: -400.447 Base-Backbone interact. energy: -0.556 local terms energy: -379.022334 where: bonds (distance) C4'-P energy: -60.625 bonds (distance) P-C4' energy: -67.830 flat angles C4'-P-C4' energy: -84.740 flat angles P-C4'-P energy: -60.515 tors. eta vs tors. theta energy: -105.314 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. 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: -1241.691497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.691497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.028098 (E_RNA) where: Base-Base interactions energy: -880.149 where: short stacking energy: -373.492 Base-Backbone interact. energy: -1.672 local terms energy: -360.207142 where: bonds (distance) C4'-P energy: -67.619 bonds (distance) P-C4' energy: -60.562 flat angles C4'-P-C4' energy: -75.904 flat angles P-C4'-P energy: -51.156 tors. eta vs tors. theta energy: -104.966 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1228.928727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.928727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.499696 (E_RNA) where: Base-Base interactions energy: -860.569 where: short stacking energy: -355.599 Base-Backbone interact. energy: 1.174 local terms energy: -370.105225 where: bonds (distance) C4'-P energy: -65.633 bonds (distance) P-C4' energy: -73.572 flat angles C4'-P-C4' energy: -78.585 flat angles P-C4'-P energy: -51.950 tors. eta vs tors. theta energy: -100.365 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1131.258380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.258380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.790167 (E_RNA) where: Base-Base interactions energy: -796.748 where: short stacking energy: -328.339 Base-Backbone interact. energy: -0.058 local terms energy: -334.983899 where: bonds (distance) C4'-P energy: -65.258 bonds (distance) P-C4' energy: -61.966 flat angles C4'-P-C4' energy: -68.722 flat angles P-C4'-P energy: -43.218 tors. eta vs tors. theta energy: -95.820 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1017.888122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.888122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.157319 (E_RNA) where: Base-Base interactions energy: -731.781 where: short stacking energy: -311.733 Base-Backbone interact. energy: -2.091 local terms energy: -286.285330 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -53.246 flat angles C4'-P-C4' energy: -65.785 flat angles P-C4'-P energy: -39.084 tors. eta vs tors. theta energy: -77.929 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -928.367716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.367716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.605316 (E_RNA) where: Base-Base interactions energy: -644.760 where: short stacking energy: -279.149 Base-Backbone interact. energy: 7.257 local terms energy: -294.101654 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -55.563 flat angles C4'-P-C4' energy: -72.106 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -76.815 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1441.975289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.975289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.146704 (E_RNA) where: Base-Base interactions energy: -1026.597 where: short stacking energy: -451.690 Base-Backbone interact. energy: -1.413 local terms energy: -414.136630 where: bonds (distance) C4'-P energy: -72.156 bonds (distance) P-C4' energy: -66.962 flat angles C4'-P-C4' energy: -83.794 flat angles P-C4'-P energy: -59.254 tors. eta vs tors. theta energy: -131.969 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1414.450652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.450652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.819987 (E_RNA) where: Base-Base interactions energy: -996.438 where: short stacking energy: -423.409 Base-Backbone interact. energy: -0.797 local terms energy: -417.585067 where: bonds (distance) C4'-P energy: -74.679 bonds (distance) P-C4' energy: -77.791 flat angles C4'-P-C4' energy: -88.016 flat angles P-C4'-P energy: -55.605 tors. eta vs tors. theta energy: -121.494 Dist. restrs. and SS energy: 0.369 (S_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: 388 Temperature: 1.000000 Total energy: -1392.373604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.373604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.391627 (E_RNA) where: Base-Base interactions energy: -992.631 where: short stacking energy: -435.676 Base-Backbone interact. energy: -0.395 local terms energy: -400.365706 where: bonds (distance) C4'-P energy: -67.194 bonds (distance) P-C4' energy: -66.091 flat angles C4'-P-C4' energy: -86.534 flat angles P-C4'-P energy: -56.509 tors. eta vs tors. theta energy: -124.038 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1363.816785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.816785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.653879 (E_RNA) where: Base-Base interactions energy: -964.274 where: short stacking energy: -403.717 Base-Backbone interact. energy: 0.163 local terms energy: -400.542757 where: bonds (distance) C4'-P energy: -68.342 bonds (distance) P-C4' energy: -68.478 flat angles C4'-P-C4' energy: -82.284 flat angles P-C4'-P energy: -56.787 tors. eta vs tors. theta energy: -124.652 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1308.777387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.777387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.627597 (E_RNA) where: Base-Base interactions energy: -917.916 where: short stacking energy: -391.649 Base-Backbone interact. energy: -0.301 local terms energy: -391.410567 where: bonds (distance) C4'-P energy: -69.923 bonds (distance) P-C4' energy: -73.097 flat angles C4'-P-C4' energy: -77.952 flat angles P-C4'-P energy: -53.036 tors. eta vs tors. theta energy: -117.402 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. 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: -1232.632287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.632287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.950807 (E_RNA) where: Base-Base interactions energy: -870.207 where: short stacking energy: -360.149 Base-Backbone interact. energy: -2.158 local terms energy: -360.585829 where: bonds (distance) C4'-P energy: -66.854 bonds (distance) P-C4' energy: -57.059 flat angles C4'-P-C4' energy: -79.394 flat angles P-C4'-P energy: -54.766 tors. eta vs tors. theta energy: -102.512 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1245.452903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.452903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.132227 (E_RNA) where: Base-Base interactions energy: -867.396 where: short stacking energy: -355.904 Base-Backbone interact. energy: -2.397 local terms energy: -376.338670 where: bonds (distance) C4'-P energy: -58.324 bonds (distance) P-C4' energy: -71.818 flat angles C4'-P-C4' energy: -82.974 flat angles P-C4'-P energy: -56.533 tors. eta vs tors. theta energy: -106.690 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1133.392600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.392600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.795968 (E_RNA) where: Base-Base interactions energy: -792.175 where: short stacking energy: -332.523 Base-Backbone interact. energy: -1.675 local terms energy: -339.945847 where: bonds (distance) C4'-P energy: -61.421 bonds (distance) P-C4' energy: -71.354 flat angles C4'-P-C4' energy: -74.985 flat angles P-C4'-P energy: -49.945 tors. eta vs tors. theta energy: -82.241 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. 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: -1051.465561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.465561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.112193 (E_RNA) where: Base-Base interactions energy: -736.641 where: short stacking energy: -312.588 Base-Backbone interact. energy: -0.690 local terms energy: -322.780464 where: bonds (distance) C4'-P energy: -51.769 bonds (distance) P-C4' energy: -70.243 flat angles C4'-P-C4' energy: -69.814 flat angles P-C4'-P energy: -48.722 tors. eta vs tors. theta energy: -82.233 Dist. restrs. and SS energy: 8.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -908.628992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.628992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.604738 (E_RNA) where: Base-Base interactions energy: -630.764 where: short stacking energy: -263.724 Base-Backbone interact. energy: -2.011 local terms energy: -279.829821 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -71.827 flat angles C4'-P-C4' energy: -54.583 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -72.035 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1440.692599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.692599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.363320 (E_RNA) where: Base-Base interactions energy: -1003.388 where: short stacking energy: -448.593 Base-Backbone interact. energy: -1.345 local terms energy: -436.630213 where: bonds (distance) C4'-P energy: -77.250 bonds (distance) P-C4' energy: -72.702 flat angles C4'-P-C4' energy: -91.626 flat angles P-C4'-P energy: -63.295 tors. eta vs tors. theta energy: -131.758 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1413.193430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.193430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.014798 (E_RNA) where: Base-Base interactions energy: -990.360 where: short stacking energy: -444.111 Base-Backbone interact. energy: -2.240 local terms energy: -421.414105 where: bonds (distance) C4'-P energy: -82.945 bonds (distance) P-C4' energy: -64.341 flat angles C4'-P-C4' energy: -85.438 flat angles P-C4'-P energy: -63.604 tors. eta vs tors. theta energy: -125.086 Dist. restrs. and SS energy: 0.821 (S_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: 389 Temperature: 1.000000 Total energy: -1382.042467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.042467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.685118 (E_RNA) where: Base-Base interactions energy: -959.476 where: short stacking energy: -420.247 Base-Backbone interact. energy: -0.480 local terms energy: -422.728331 where: bonds (distance) C4'-P energy: -75.273 bonds (distance) P-C4' energy: -77.641 flat angles C4'-P-C4' energy: -87.092 flat angles P-C4'-P energy: -56.253 tors. eta vs tors. theta energy: -126.470 Dist. restrs. and SS energy: 0.643 (S_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: 389 Temperature: 1.050000 Total energy: -1356.299810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.299810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.936297 (E_RNA) where: Base-Base interactions energy: -946.347 where: short stacking energy: -404.522 Base-Backbone interact. energy: -0.182 local terms energy: -410.406397 where: bonds (distance) C4'-P energy: -72.259 bonds (distance) P-C4' energy: -72.094 flat angles C4'-P-C4' energy: -85.843 flat angles P-C4'-P energy: -61.127 tors. eta vs tors. theta energy: -119.083 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. 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: -1274.132040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.132040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.909428 (E_RNA) where: Base-Base interactions energy: -889.659 where: short stacking energy: -374.125 Base-Backbone interact. energy: -1.124 local terms energy: -384.126893 where: bonds (distance) C4'-P energy: -60.234 bonds (distance) P-C4' energy: -79.836 flat angles C4'-P-C4' energy: -75.900 flat angles P-C4'-P energy: -50.245 tors. eta vs tors. theta energy: -117.912 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1277.513411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.513411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.938789 (E_RNA) where: Base-Base interactions energy: -906.217 where: short stacking energy: -378.436 Base-Backbone interact. energy: -1.849 local terms energy: -370.872501 where: bonds (distance) C4'-P energy: -72.289 bonds (distance) P-C4' energy: -64.811 flat angles C4'-P-C4' energy: -73.737 flat angles P-C4'-P energy: -53.026 tors. eta vs tors. theta energy: -107.009 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1195.738449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.738449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.688643 (E_RNA) where: Base-Base interactions energy: -846.454 where: short stacking energy: -360.875 Base-Backbone interact. energy: 2.078 local terms energy: -352.312604 where: bonds (distance) C4'-P energy: -59.581 bonds (distance) P-C4' energy: -67.953 flat angles C4'-P-C4' energy: -73.133 flat angles P-C4'-P energy: -52.754 tors. eta vs tors. theta energy: -98.891 Dist. restrs. and SS energy: 0.950 (S_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: 389 Temperature: 1.250000 Total energy: -1069.176822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.176822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.707679 (E_RNA) where: Base-Base interactions energy: -753.148 where: short stacking energy: -320.303 Base-Backbone interact. energy: -1.268 local terms energy: -319.291677 where: bonds (distance) C4'-P energy: -56.691 bonds (distance) P-C4' energy: -67.787 flat angles C4'-P-C4' energy: -66.051 flat angles P-C4'-P energy: -46.236 tors. eta vs tors. theta energy: -82.527 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1079.974409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.974409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.196240 (E_RNA) where: Base-Base interactions energy: -771.590 where: short stacking energy: -308.678 Base-Backbone interact. energy: -3.336 local terms energy: -305.270155 where: bonds (distance) C4'-P energy: -64.653 bonds (distance) P-C4' energy: -59.201 flat angles C4'-P-C4' energy: -62.253 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -80.203 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -896.151343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.151343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.390557 (E_RNA) where: Base-Base interactions energy: -606.468 where: short stacking energy: -242.424 Base-Backbone interact. energy: -0.539 local terms energy: -294.382820 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -64.219 flat angles C4'-P-C4' energy: -79.147 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -62.722 Dist. restrs. and SS energy: 5.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1461.978793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.978793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.282238 (E_RNA) where: Base-Base interactions energy: -1027.218 where: short stacking energy: -443.311 Base-Backbone interact. energy: -2.213 local terms energy: -432.850627 where: bonds (distance) C4'-P energy: -66.268 bonds (distance) P-C4' energy: -81.666 flat angles C4'-P-C4' energy: -94.506 flat angles P-C4'-P energy: -63.985 tors. eta vs tors. theta energy: -126.426 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1416.479135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.479135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.156005 (E_RNA) where: Base-Base interactions energy: -989.589 where: short stacking energy: -443.227 Base-Backbone interact. energy: 1.315 local terms energy: -428.881859 where: bonds (distance) C4'-P energy: -72.168 bonds (distance) P-C4' energy: -69.986 flat angles C4'-P-C4' energy: -87.842 flat angles P-C4'-P energy: -67.004 tors. eta vs tors. theta energy: -131.881 Dist. restrs. and SS energy: 0.677 (S_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: 390 Temperature: 1.000000 Total energy: -1375.587362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.587362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.979707 (E_RNA) where: Base-Base interactions energy: -965.162 where: short stacking energy: -420.988 Base-Backbone interact. energy: -0.777 local terms energy: -410.040720 where: bonds (distance) C4'-P energy: -65.766 bonds (distance) P-C4' energy: -80.030 flat angles C4'-P-C4' energy: -79.008 flat angles P-C4'-P energy: -59.062 tors. eta vs tors. theta energy: -126.175 Dist. restrs. and SS energy: 0.392 (S_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: 390 Temperature: 1.050000 Total energy: -1361.152507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.152507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.408677 (E_RNA) where: Base-Base interactions energy: -956.752 where: short stacking energy: -416.919 Base-Backbone interact. energy: 1.648 local terms energy: -407.304746 where: bonds (distance) C4'-P energy: -55.000 bonds (distance) P-C4' energy: -78.714 flat angles C4'-P-C4' energy: -86.804 flat angles P-C4'-P energy: -57.047 tors. eta vs tors. theta energy: -129.739 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. 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: -1279.012266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.012266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.244497 (E_RNA) where: Base-Base interactions energy: -905.849 where: short stacking energy: -373.905 Base-Backbone interact. energy: -0.601 local terms energy: -377.794139 where: bonds (distance) C4'-P energy: -66.350 bonds (distance) P-C4' energy: -73.768 flat angles C4'-P-C4' energy: -82.987 flat angles P-C4'-P energy: -42.572 tors. eta vs tors. theta energy: -112.118 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1267.067119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.067119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.415101 (E_RNA) where: Base-Base interactions energy: -899.107 where: short stacking energy: -382.921 Base-Backbone interact. energy: -1.645 local terms energy: -366.663351 where: bonds (distance) C4'-P energy: -56.322 bonds (distance) P-C4' energy: -63.834 flat angles C4'-P-C4' energy: -77.435 flat angles P-C4'-P energy: -60.377 tors. eta vs tors. theta energy: -108.696 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1215.699802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.699802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.505964 (E_RNA) where: Base-Base interactions energy: -876.067 where: short stacking energy: -370.254 Base-Backbone interact. energy: -2.117 local terms energy: -338.321689 where: bonds (distance) C4'-P energy: -62.538 bonds (distance) P-C4' energy: -62.193 flat angles C4'-P-C4' energy: -79.586 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -99.860 Dist. restrs. and SS energy: 0.806 (S_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: 390 Temperature: 1.250000 Total energy: -1091.056382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.056382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.432550 (E_RNA) where: Base-Base interactions energy: -741.142 where: short stacking energy: -300.160 Base-Backbone interact. energy: -1.878 local terms energy: -354.413317 where: bonds (distance) C4'-P energy: -68.656 bonds (distance) P-C4' energy: -69.484 flat angles C4'-P-C4' energy: -73.956 flat angles P-C4'-P energy: -50.489 tors. eta vs tors. theta energy: -91.828 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1096.188190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.188190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.127260 (E_RNA) where: Base-Base interactions energy: -769.010 where: short stacking energy: -323.362 Base-Backbone interact. energy: -0.983 local terms energy: -327.134077 where: bonds (distance) C4'-P energy: -73.445 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -62.011 flat angles P-C4'-P energy: -46.469 tors. eta vs tors. theta energy: -92.731 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -911.165549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.165549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.850493 (E_RNA) where: Base-Base interactions energy: -629.009 where: short stacking energy: -261.969 Base-Backbone interact. energy: 0.366 local terms energy: -288.208166 where: bonds (distance) C4'-P energy: -57.498 bonds (distance) P-C4' energy: -61.634 flat angles C4'-P-C4' energy: -68.414 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -67.925 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1453.439809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.439809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.098351 (E_RNA) where: Base-Base interactions energy: -1018.547 where: short stacking energy: -439.908 Base-Backbone interact. energy: -0.040 local terms energy: -435.510819 where: bonds (distance) C4'-P energy: -75.269 bonds (distance) P-C4' energy: -80.293 flat angles C4'-P-C4' energy: -88.996 flat angles P-C4'-P energy: -64.591 tors. eta vs tors. theta energy: -126.361 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. 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: -1413.108348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.108348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.387736 (E_RNA) where: Base-Base interactions energy: -979.536 where: short stacking energy: -431.378 Base-Backbone interact. energy: -2.345 local terms energy: -431.506781 where: bonds (distance) C4'-P energy: -80.447 bonds (distance) P-C4' energy: -79.920 flat angles C4'-P-C4' energy: -87.167 flat angles P-C4'-P energy: -57.656 tors. eta vs tors. theta energy: -126.317 Dist. restrs. and SS energy: 0.279 (S_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: 391 Temperature: 1.000000 Total energy: -1390.883012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.883012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.579665 (E_RNA) where: Base-Base interactions energy: -982.063 where: short stacking energy: -434.385 Base-Backbone interact. energy: -0.257 local terms energy: -409.259823 where: bonds (distance) C4'-P energy: -71.325 bonds (distance) P-C4' energy: -66.565 flat angles C4'-P-C4' energy: -82.679 flat angles P-C4'-P energy: -59.997 tors. eta vs tors. theta energy: -128.694 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1354.221474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.221474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.788309 (E_RNA) where: Base-Base interactions energy: -953.210 where: short stacking energy: -422.061 Base-Backbone interact. energy: -0.294 local terms energy: -401.284273 where: bonds (distance) C4'-P energy: -64.608 bonds (distance) P-C4' energy: -62.179 flat angles C4'-P-C4' energy: -86.816 flat angles P-C4'-P energy: -59.793 tors. eta vs tors. theta energy: -127.888 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1340.164512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.164512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.185014 (E_RNA) where: Base-Base interactions energy: -946.372 where: short stacking energy: -394.348 Base-Backbone interact. energy: -1.549 local terms energy: -393.264125 where: bonds (distance) C4'-P energy: -67.089 bonds (distance) P-C4' energy: -74.320 flat angles C4'-P-C4' energy: -88.132 flat angles P-C4'-P energy: -47.209 tors. eta vs tors. theta energy: -116.514 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1265.886331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.886331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.941809 (E_RNA) where: Base-Base interactions energy: -887.484 where: short stacking energy: -360.766 Base-Backbone interact. energy: -1.057 local terms energy: -378.400360 where: bonds (distance) C4'-P energy: -71.137 bonds (distance) P-C4' energy: -65.033 flat angles C4'-P-C4' energy: -80.706 flat angles P-C4'-P energy: -52.355 tors. eta vs tors. theta energy: -109.170 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1216.038064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.038064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.566548 (E_RNA) where: Base-Base interactions energy: -874.581 where: short stacking energy: -358.307 Base-Backbone interact. energy: -0.132 local terms energy: -341.853317 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -63.128 flat angles C4'-P-C4' energy: -74.478 flat angles P-C4'-P energy: -47.906 tors. eta vs tors. theta energy: -105.228 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1144.194001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.194001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.065908 (E_RNA) where: Base-Base interactions energy: -823.985 where: short stacking energy: -357.360 Base-Backbone interact. energy: 1.152 local terms energy: -322.233242 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -59.774 flat angles C4'-P-C4' energy: -65.580 flat angles P-C4'-P energy: -43.249 tors. eta vs tors. theta energy: -102.185 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1041.695716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.695716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.782139 (E_RNA) where: Base-Base interactions energy: -748.625 where: short stacking energy: -304.445 Base-Backbone interact. energy: -0.447 local terms energy: -296.710151 where: bonds (distance) C4'-P energy: -61.255 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -70.387 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -76.402 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -940.478256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.478256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.257644 (E_RNA) where: Base-Base interactions energy: -646.389 where: short stacking energy: -251.218 Base-Backbone interact. energy: 0.712 local terms energy: -301.580861 where: bonds (distance) C4'-P energy: -64.863 bonds (distance) P-C4' energy: -65.900 flat angles C4'-P-C4' energy: -70.557 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -63.375 Dist. restrs. and SS energy: 6.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1434.145045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.145045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.565919 (E_RNA) where: Base-Base interactions energy: -1014.138 where: short stacking energy: -440.708 Base-Backbone interact. energy: 0.428 local terms energy: -420.855895 where: bonds (distance) C4'-P energy: -72.369 bonds (distance) P-C4' energy: -67.358 flat angles C4'-P-C4' energy: -88.138 flat angles P-C4'-P energy: -65.892 tors. eta vs tors. theta energy: -127.099 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. 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: -1429.664283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.664283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.134228 (E_RNA) where: Base-Base interactions energy: -1003.411 where: short stacking energy: -444.862 Base-Backbone interact. energy: -1.458 local terms energy: -425.264970 where: bonds (distance) C4'-P energy: -63.818 bonds (distance) P-C4' energy: -80.049 flat angles C4'-P-C4' energy: -88.099 flat angles P-C4'-P energy: -60.922 tors. eta vs tors. theta energy: -132.377 Dist. restrs. and SS energy: 0.470 (S_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: 392 Temperature: 1.000000 Total energy: -1353.345929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.345929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.662408 (E_RNA) where: Base-Base interactions energy: -937.844 where: short stacking energy: -399.253 Base-Backbone interact. energy: -0.629 local terms energy: -415.188964 where: bonds (distance) C4'-P energy: -78.123 bonds (distance) P-C4' energy: -75.876 flat angles C4'-P-C4' energy: -84.189 flat angles P-C4'-P energy: -59.412 tors. eta vs tors. theta energy: -117.589 Dist. restrs. and SS energy: 0.316 (S_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: 392 Temperature: 1.050000 Total energy: -1365.642482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.642482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.438636 (E_RNA) where: Base-Base interactions energy: -958.789 where: short stacking energy: -420.786 Base-Backbone interact. energy: -0.519 local terms energy: -407.130761 where: bonds (distance) C4'-P energy: -74.905 bonds (distance) P-C4' energy: -64.945 flat angles C4'-P-C4' energy: -89.652 flat angles P-C4'-P energy: -57.225 tors. eta vs tors. theta energy: -120.404 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. 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: -1307.714251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.714251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.257376 (E_RNA) where: Base-Base interactions energy: -925.384 where: short stacking energy: -398.111 Base-Backbone interact. energy: 3.743 local terms energy: -386.616434 where: bonds (distance) C4'-P energy: -67.683 bonds (distance) P-C4' energy: -66.438 flat angles C4'-P-C4' energy: -86.262 flat angles P-C4'-P energy: -52.522 tors. eta vs tors. theta energy: -113.712 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1306.656588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.656588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.536890 (E_RNA) where: Base-Base interactions energy: -939.524 where: short stacking energy: -401.962 Base-Backbone interact. energy: 0.335 local terms energy: -368.348166 where: bonds (distance) C4'-P energy: -64.225 bonds (distance) P-C4' energy: -66.015 flat angles C4'-P-C4' energy: -64.571 flat angles P-C4'-P energy: -53.039 tors. eta vs tors. theta energy: -120.497 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1208.813697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.813697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.806250 (E_RNA) where: Base-Base interactions energy: -854.280 where: short stacking energy: -362.386 Base-Backbone interact. energy: -1.220 local terms energy: -354.306560 where: bonds (distance) C4'-P energy: -65.049 bonds (distance) P-C4' energy: -62.884 flat angles C4'-P-C4' energy: -66.075 flat angles P-C4'-P energy: -55.822 tors. eta vs tors. theta energy: -104.476 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1178.570866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.570866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.162518 (E_RNA) where: Base-Base interactions energy: -835.042 where: short stacking energy: -347.919 Base-Backbone interact. energy: -0.626 local terms energy: -343.494690 where: bonds (distance) C4'-P energy: -67.315 bonds (distance) P-C4' energy: -61.215 flat angles C4'-P-C4' energy: -69.819 flat angles P-C4'-P energy: -45.701 tors. eta vs tors. theta energy: -99.445 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1016.913821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.913821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.264822 (E_RNA) where: Base-Base interactions energy: -718.241 where: short stacking energy: -289.479 Base-Backbone interact. energy: -1.838 local terms energy: -304.185939 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -63.407 flat angles C4'-P-C4' energy: -70.330 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -79.198 Dist. restrs. and SS energy: 7.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -995.745864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.745864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.700369 (E_RNA) where: Base-Base interactions energy: -702.903 where: short stacking energy: -287.131 Base-Backbone interact. energy: 8.574 local terms energy: -309.372054 where: bonds (distance) C4'-P energy: -62.053 bonds (distance) P-C4' energy: -59.260 flat angles C4'-P-C4' energy: -79.016 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -73.351 Dist. restrs. and SS energy: 7.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1449.188415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.188415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.598234 (E_RNA) where: Base-Base interactions energy: -1020.651 where: short stacking energy: -458.761 Base-Backbone interact. energy: -1.268 local terms energy: -427.679427 where: bonds (distance) C4'-P energy: -61.631 bonds (distance) P-C4' energy: -81.531 flat angles C4'-P-C4' energy: -93.198 flat angles P-C4'-P energy: -66.162 tors. eta vs tors. theta energy: -125.157 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. 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: -1425.567360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.567360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.757723 (E_RNA) where: Base-Base interactions energy: -989.926 where: short stacking energy: -442.789 Base-Backbone interact. energy: -0.586 local terms energy: -435.245646 where: bonds (distance) C4'-P energy: -68.541 bonds (distance) P-C4' energy: -80.344 flat angles C4'-P-C4' energy: -88.092 flat angles P-C4'-P energy: -67.853 tors. eta vs tors. theta energy: -130.416 Dist. restrs. and SS energy: 0.190 (S_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: 393 Temperature: 1.000000 Total energy: -1377.370982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.370982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.881235 (E_RNA) where: Base-Base interactions energy: -963.473 where: short stacking energy: -416.262 Base-Backbone interact. energy: -1.389 local terms energy: -413.019103 where: bonds (distance) C4'-P energy: -68.989 bonds (distance) P-C4' energy: -68.099 flat angles C4'-P-C4' energy: -88.283 flat angles P-C4'-P energy: -61.206 tors. eta vs tors. theta energy: -126.442 Dist. restrs. and SS energy: 0.510 (S_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: 393 Temperature: 1.050000 Total energy: -1369.383679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.383679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.933359 (E_RNA) where: Base-Base interactions energy: -966.857 where: short stacking energy: -413.957 Base-Backbone interact. energy: -0.111 local terms energy: -402.965461 where: bonds (distance) C4'-P energy: -65.550 bonds (distance) P-C4' energy: -71.702 flat angles C4'-P-C4' energy: -80.078 flat angles P-C4'-P energy: -58.153 tors. eta vs tors. theta energy: -127.483 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. 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: -1290.661940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.661940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.015600 (E_RNA) where: Base-Base interactions energy: -929.039 where: short stacking energy: -371.083 Base-Backbone interact. energy: 2.403 local terms energy: -364.380210 where: bonds (distance) C4'-P energy: -62.545 bonds (distance) P-C4' energy: -76.354 flat angles C4'-P-C4' energy: -81.145 flat angles P-C4'-P energy: -47.955 tors. eta vs tors. theta energy: -96.381 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1301.339359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.339359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.890942 (E_RNA) where: Base-Base interactions energy: -932.682 where: short stacking energy: -403.481 Base-Backbone interact. energy: -0.164 local terms energy: -369.045039 where: bonds (distance) C4'-P energy: -61.079 bonds (distance) P-C4' energy: -61.368 flat angles C4'-P-C4' energy: -74.551 flat angles P-C4'-P energy: -53.725 tors. eta vs tors. theta energy: -118.321 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1228.752316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.752316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.591864 (E_RNA) where: Base-Base interactions energy: -866.901 where: short stacking energy: -382.140 Base-Backbone interact. energy: -0.675 local terms energy: -362.015896 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -73.187 flat angles C4'-P-C4' energy: -78.391 flat angles P-C4'-P energy: -47.299 tors. eta vs tors. theta energy: -110.894 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. 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: -1163.721153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.721153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.586695 (E_RNA) where: Base-Base interactions energy: -812.512 where: short stacking energy: -346.943 Base-Backbone interact. energy: -2.615 local terms energy: -349.459761 where: bonds (distance) C4'-P energy: -62.071 bonds (distance) P-C4' energy: -58.017 flat angles C4'-P-C4' energy: -73.101 flat angles P-C4'-P energy: -54.162 tors. eta vs tors. theta energy: -102.109 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. 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: -1052.784617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.784617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.681855 (E_RNA) where: Base-Base interactions energy: -731.607 where: short stacking energy: -302.416 Base-Backbone interact. energy: -1.256 local terms energy: -328.818634 where: bonds (distance) C4'-P energy: -67.600 bonds (distance) P-C4' energy: -69.886 flat angles C4'-P-C4' energy: -66.543 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -86.267 Dist. restrs. and SS energy: 8.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -930.440176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.440176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.652897 (E_RNA) where: Base-Base interactions energy: -668.178 where: short stacking energy: -265.808 Base-Backbone interact. energy: 0.857 local terms energy: -266.332093 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -71.749 flat angles C4'-P-C4' energy: -57.180 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -57.687 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1451.057952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.057952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.723852 (E_RNA) where: Base-Base interactions energy: -1018.483 where: short stacking energy: -441.207 Base-Backbone interact. energy: -1.365 local terms energy: -431.876274 where: bonds (distance) C4'-P energy: -73.884 bonds (distance) P-C4' energy: -73.616 flat angles C4'-P-C4' energy: -89.636 flat angles P-C4'-P energy: -62.509 tors. eta vs tors. theta energy: -132.230 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1436.560064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.560064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.614869 (E_RNA) where: Base-Base interactions energy: -1012.931 where: short stacking energy: -439.320 Base-Backbone interact. energy: -1.545 local terms energy: -422.138909 where: bonds (distance) C4'-P energy: -75.298 bonds (distance) P-C4' energy: -69.246 flat angles C4'-P-C4' energy: -90.260 flat angles P-C4'-P energy: -65.059 tors. eta vs tors. theta energy: -122.276 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1385.274520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.274520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.794199 (E_RNA) where: Base-Base interactions energy: -963.399 where: short stacking energy: -408.019 Base-Backbone interact. energy: -0.890 local terms energy: -421.504751 where: bonds (distance) C4'-P energy: -80.416 bonds (distance) P-C4' energy: -77.909 flat angles C4'-P-C4' energy: -84.669 flat angles P-C4'-P energy: -61.754 tors. eta vs tors. theta energy: -116.757 Dist. restrs. and SS energy: 0.520 (S_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: 394 Temperature: 1.050000 Total energy: -1347.548615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.548615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.968226 (E_RNA) where: Base-Base interactions energy: -953.253 where: short stacking energy: -401.520 Base-Backbone interact. energy: -1.113 local terms energy: -393.602230 where: bonds (distance) C4'-P energy: -76.494 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -77.739 flat angles P-C4'-P energy: -63.124 tors. eta vs tors. theta energy: -121.915 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1294.254722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.254722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.685412 (E_RNA) where: Base-Base interactions energy: -927.848 where: short stacking energy: -385.237 Base-Backbone interact. energy: -1.605 local terms energy: -365.232369 where: bonds (distance) C4'-P energy: -54.814 bonds (distance) P-C4' energy: -70.526 flat angles C4'-P-C4' energy: -86.378 flat angles P-C4'-P energy: -45.019 tors. eta vs tors. theta energy: -108.496 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1272.939550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.939550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.355278 (E_RNA) where: Base-Base interactions energy: -897.282 where: short stacking energy: -386.090 Base-Backbone interact. energy: -1.244 local terms energy: -374.829436 where: bonds (distance) C4'-P energy: -61.969 bonds (distance) P-C4' energy: -72.263 flat angles C4'-P-C4' energy: -76.324 flat angles P-C4'-P energy: -52.747 tors. eta vs tors. theta energy: -111.526 Dist. restrs. and SS energy: 0.416 (S_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: 394 Temperature: 1.200000 Total energy: -1229.989982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.989982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.415954 (E_RNA) where: Base-Base interactions energy: -850.041 where: short stacking energy: -352.882 Base-Backbone interact. energy: 2.535 local terms energy: -382.910035 where: bonds (distance) C4'-P energy: -71.381 bonds (distance) P-C4' energy: -70.843 flat angles C4'-P-C4' energy: -81.027 flat angles P-C4'-P energy: -50.499 tors. eta vs tors. theta energy: -109.159 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1165.619725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.619725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.682050 (E_RNA) where: Base-Base interactions energy: -824.395 where: short stacking energy: -345.428 Base-Backbone interact. energy: 0.089 local terms energy: -342.375781 where: bonds (distance) C4'-P energy: -70.655 bonds (distance) P-C4' energy: -72.363 flat angles C4'-P-C4' energy: -75.390 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -106.062 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1081.232659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.232659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.777548 (E_RNA) where: Base-Base interactions energy: -756.405 where: short stacking energy: -336.331 Base-Backbone interact. energy: -0.043 local terms energy: -335.329094 where: bonds (distance) C4'-P energy: -55.451 bonds (distance) P-C4' energy: -69.344 flat angles C4'-P-C4' energy: -73.841 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -99.396 Dist. restrs. and SS energy: 10.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -919.702372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.702372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.888851 (E_RNA) where: Base-Base interactions energy: -649.097 where: short stacking energy: -271.236 Base-Backbone interact. energy: 1.838 local terms energy: -281.629903 where: bonds (distance) C4'-P energy: -66.736 bonds (distance) P-C4' energy: -62.207 flat angles C4'-P-C4' energy: -59.877 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -62.348 Dist. restrs. and SS energy: 9.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1453.971867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.971867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.423033 (E_RNA) where: Base-Base interactions energy: -1025.703 where: short stacking energy: -444.529 Base-Backbone interact. energy: 1.972 local terms energy: -430.691693 where: bonds (distance) C4'-P energy: -77.880 bonds (distance) P-C4' energy: -80.626 flat angles C4'-P-C4' energy: -85.894 flat angles P-C4'-P energy: -54.310 tors. eta vs tors. theta energy: -131.981 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1441.206568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.206568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.451668 (E_RNA) where: Base-Base interactions energy: -993.510 where: short stacking energy: -443.329 Base-Backbone interact. energy: -2.209 local terms energy: -445.732689 where: bonds (distance) C4'-P energy: -78.413 bonds (distance) P-C4' energy: -75.052 flat angles C4'-P-C4' energy: -95.934 flat angles P-C4'-P energy: -63.990 tors. eta vs tors. theta energy: -132.344 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1387.855712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.855712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.381478 (E_RNA) where: Base-Base interactions energy: -984.034 where: short stacking energy: -415.234 Base-Backbone interact. energy: -0.190 local terms energy: -404.157657 where: bonds (distance) C4'-P energy: -74.615 bonds (distance) P-C4' energy: -75.406 flat angles C4'-P-C4' energy: -81.619 flat angles P-C4'-P energy: -56.391 tors. eta vs tors. theta energy: -116.127 Dist. restrs. and SS energy: 0.526 (S_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: 395 Temperature: 1.050000 Total energy: -1323.292040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.292040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.729302 (E_RNA) where: Base-Base interactions energy: -930.559 where: short stacking energy: -406.464 Base-Backbone interact. energy: -0.455 local terms energy: -392.715565 where: bonds (distance) C4'-P energy: -70.449 bonds (distance) P-C4' energy: -63.904 flat angles C4'-P-C4' energy: -84.709 flat angles P-C4'-P energy: -52.112 tors. eta vs tors. theta energy: -121.540 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1312.370136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.370136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.096651 (E_RNA) where: Base-Base interactions energy: -916.464 where: short stacking energy: -386.793 Base-Backbone interact. energy: -2.175 local terms energy: -394.457100 where: bonds (distance) C4'-P energy: -73.831 bonds (distance) P-C4' energy: -76.903 flat angles C4'-P-C4' energy: -84.386 flat angles P-C4'-P energy: -47.335 tors. eta vs tors. theta energy: -112.002 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1252.118491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.118491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.830958 (E_RNA) where: Base-Base interactions energy: -896.829 where: short stacking energy: -395.902 Base-Backbone interact. energy: -1.166 local terms energy: -354.836306 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -63.676 flat angles C4'-P-C4' energy: -80.279 flat angles P-C4'-P energy: -56.347 tors. eta vs tors. theta energy: -104.430 Dist. restrs. and SS energy: 0.712 (S_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: 395 Temperature: 1.200000 Total energy: -1184.555858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.555858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.249164 (E_RNA) where: Base-Base interactions energy: -839.201 where: short stacking energy: -338.947 Base-Backbone interact. energy: -2.210 local terms energy: -343.837881 where: bonds (distance) C4'-P energy: -65.133 bonds (distance) P-C4' energy: -56.733 flat angles C4'-P-C4' energy: -77.410 flat angles P-C4'-P energy: -47.255 tors. eta vs tors. theta energy: -97.307 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1194.130914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.130914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.150979 (E_RNA) where: Base-Base interactions energy: -861.305 where: short stacking energy: -372.174 Base-Backbone interact. energy: 0.591 local terms energy: -334.437226 where: bonds (distance) C4'-P energy: -66.838 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -77.311 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -101.157 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1076.738276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.738276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.283284 (E_RNA) where: Base-Base interactions energy: -768.527 where: short stacking energy: -320.634 Base-Backbone interact. energy: 1.495 local terms energy: -314.251396 where: bonds (distance) C4'-P energy: -61.454 bonds (distance) P-C4' energy: -62.548 flat angles C4'-P-C4' energy: -60.839 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -101.656 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -896.239659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.239659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.580963 (E_RNA) where: Base-Base interactions energy: -621.932 where: short stacking energy: -254.709 Base-Backbone interact. energy: -1.056 local terms energy: -279.593024 where: bonds (distance) C4'-P energy: -77.126 bonds (distance) P-C4' energy: -69.792 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1433.800279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.800279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.166247 (E_RNA) where: Base-Base interactions energy: -1016.660 where: short stacking energy: -455.169 Base-Backbone interact. energy: -1.043 local terms energy: -416.463550 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -82.435 flat angles C4'-P-C4' energy: -88.091 flat angles P-C4'-P energy: -56.997 tors. eta vs tors. theta energy: -131.997 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1442.623512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.623512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.899314 (E_RNA) where: Base-Base interactions energy: -1004.171 where: short stacking energy: -453.469 Base-Backbone interact. energy: -2.588 local terms energy: -436.140106 where: bonds (distance) C4'-P energy: -66.734 bonds (distance) P-C4' energy: -80.863 flat angles C4'-P-C4' energy: -89.148 flat angles P-C4'-P energy: -66.816 tors. eta vs tors. theta energy: -132.579 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1407.112630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.112630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.645164 (E_RNA) where: Base-Base interactions energy: -981.109 where: short stacking energy: -424.464 Base-Backbone interact. energy: -0.887 local terms energy: -425.649659 where: bonds (distance) C4'-P energy: -79.560 bonds (distance) P-C4' energy: -70.763 flat angles C4'-P-C4' energy: -86.198 flat angles P-C4'-P energy: -57.795 tors. eta vs tors. theta energy: -131.334 Dist. restrs. and SS energy: 0.533 (S_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: 396 Temperature: 1.050000 Total energy: -1294.146797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.146797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.527025 (E_RNA) where: Base-Base interactions energy: -919.745 where: short stacking energy: -390.634 Base-Backbone interact. energy: -1.044 local terms energy: -373.737828 where: bonds (distance) C4'-P energy: -62.178 bonds (distance) P-C4' energy: -68.579 flat angles C4'-P-C4' energy: -83.816 flat angles P-C4'-P energy: -52.363 tors. eta vs tors. theta energy: -106.801 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1272.076140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.076140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.388053 (E_RNA) where: Base-Base interactions energy: -903.640 where: short stacking energy: -398.224 Base-Backbone interact. energy: -0.767 local terms energy: -367.980499 where: bonds (distance) C4'-P energy: -59.339 bonds (distance) P-C4' energy: -68.338 flat angles C4'-P-C4' energy: -83.529 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -105.543 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. 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: -1319.553044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.553044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.211153 (E_RNA) where: Base-Base interactions energy: -926.051 where: short stacking energy: -389.971 Base-Backbone interact. energy: 0.108 local terms energy: -395.268330 where: bonds (distance) C4'-P energy: -64.672 bonds (distance) P-C4' energy: -73.947 flat angles C4'-P-C4' energy: -79.258 flat angles P-C4'-P energy: -58.592 tors. eta vs tors. theta energy: -118.800 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1226.973271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.973271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.272747 (E_RNA) where: Base-Base interactions energy: -851.948 where: short stacking energy: -369.700 Base-Backbone interact. energy: -1.286 local terms energy: -375.038796 where: bonds (distance) C4'-P energy: -63.940 bonds (distance) P-C4' energy: -58.740 flat angles C4'-P-C4' energy: -85.095 flat angles P-C4'-P energy: -57.603 tors. eta vs tors. theta energy: -109.662 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1153.010780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.010780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.451920 (E_RNA) where: Base-Base interactions energy: -834.589 where: short stacking energy: -358.773 Base-Backbone interact. energy: -2.212 local terms energy: -316.650852 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -59.757 flat angles C4'-P-C4' energy: -73.120 flat angles P-C4'-P energy: -46.411 tors. eta vs tors. theta energy: -93.339 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. 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: -1076.583705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.583705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.073373 (E_RNA) where: Base-Base interactions energy: -770.877 where: short stacking energy: -330.407 Base-Backbone interact. energy: -0.982 local terms energy: -311.214797 where: bonds (distance) C4'-P energy: -54.108 bonds (distance) P-C4' energy: -55.525 flat angles C4'-P-C4' energy: -72.501 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -92.560 Dist. restrs. and SS energy: 6.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -907.670631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.670631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.895679 (E_RNA) where: Base-Base interactions energy: -642.768 where: short stacking energy: -250.395 Base-Backbone interact. energy: -2.823 local terms energy: -274.304760 where: bonds (distance) C4'-P energy: -62.354 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -63.020 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -54.528 Dist. restrs. and SS energy: 12.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1436.197504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.197504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.284967 (E_RNA) where: Base-Base interactions energy: -1015.783 where: short stacking energy: -432.376 Base-Backbone interact. energy: -2.573 local terms energy: -417.927977 where: bonds (distance) C4'-P energy: -72.565 bonds (distance) P-C4' energy: -83.956 flat angles C4'-P-C4' energy: -84.045 flat angles P-C4'-P energy: -56.773 tors. eta vs tors. theta energy: -120.589 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1427.821310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.821310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.154059 (E_RNA) where: Base-Base interactions energy: -1037.326 where: short stacking energy: -437.039 Base-Backbone interact. energy: -0.891 local terms energy: -389.936781 where: bonds (distance) C4'-P energy: -65.801 bonds (distance) P-C4' energy: -64.046 flat angles C4'-P-C4' energy: -82.898 flat angles P-C4'-P energy: -53.269 tors. eta vs tors. theta energy: -123.923 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1371.948267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.948267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.321228 (E_RNA) where: Base-Base interactions energy: -946.344 where: short stacking energy: -408.253 Base-Backbone interact. energy: -1.001 local terms energy: -424.976304 where: bonds (distance) C4'-P energy: -80.673 bonds (distance) P-C4' energy: -77.837 flat angles C4'-P-C4' energy: -86.254 flat angles P-C4'-P energy: -54.751 tors. eta vs tors. theta energy: -125.462 Dist. restrs. and SS energy: 0.373 (S_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: 397 Temperature: 1.050000 Total energy: -1341.891154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.891154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.977577 (E_RNA) where: Base-Base interactions energy: -959.177 where: short stacking energy: -416.730 Base-Backbone interact. energy: -0.353 local terms energy: -383.447493 where: bonds (distance) C4'-P energy: -65.405 bonds (distance) P-C4' energy: -59.910 flat angles C4'-P-C4' energy: -87.164 flat angles P-C4'-P energy: -49.713 tors. eta vs tors. theta energy: -121.256 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1262.610357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.610357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.307310 (E_RNA) where: Base-Base interactions energy: -886.256 where: short stacking energy: -376.687 Base-Backbone interact. energy: -1.501 local terms energy: -375.550430 where: bonds (distance) C4'-P energy: -66.072 bonds (distance) P-C4' energy: -66.988 flat angles C4'-P-C4' energy: -77.580 flat angles P-C4'-P energy: -56.330 tors. eta vs tors. theta energy: -108.580 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. 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: -1329.518371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.518371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.671603 (E_RNA) where: Base-Base interactions energy: -944.505 where: short stacking energy: -388.952 Base-Backbone interact. energy: 1.765 local terms energy: -387.931759 where: bonds (distance) C4'-P energy: -78.003 bonds (distance) P-C4' energy: -62.658 flat angles C4'-P-C4' energy: -85.940 flat angles P-C4'-P energy: -47.731 tors. eta vs tors. theta energy: -113.600 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1216.033246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.033246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.227144 (E_RNA) where: Base-Base interactions energy: -865.626 where: short stacking energy: -366.673 Base-Backbone interact. energy: -0.579 local terms energy: -350.022336 where: bonds (distance) C4'-P energy: -62.080 bonds (distance) P-C4' energy: -70.116 flat angles C4'-P-C4' energy: -76.380 flat angles P-C4'-P energy: -41.312 tors. eta vs tors. theta energy: -100.134 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1152.176580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.176580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.409229 (E_RNA) where: Base-Base interactions energy: -796.686 where: short stacking energy: -346.535 Base-Backbone interact. energy: -2.167 local terms energy: -354.555836 where: bonds (distance) C4'-P energy: -73.322 bonds (distance) P-C4' energy: -68.990 flat angles C4'-P-C4' energy: -73.246 flat angles P-C4'-P energy: -42.646 tors. eta vs tors. theta energy: -96.352 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1010.962300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.962300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.023955 (E_RNA) where: Base-Base interactions energy: -705.706 where: short stacking energy: -300.050 Base-Backbone interact. energy: -2.661 local terms energy: -308.656888 where: bonds (distance) C4'-P energy: -56.738 bonds (distance) P-C4' energy: -68.681 flat angles C4'-P-C4' energy: -63.336 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -81.167 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -903.701593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.701593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.220572 (E_RNA) where: Base-Base interactions energy: -626.784 where: short stacking energy: -254.412 Base-Backbone interact. energy: -1.166 local terms energy: -282.270401 where: bonds (distance) C4'-P energy: -53.743 bonds (distance) P-C4' energy: -62.831 flat angles C4'-P-C4' energy: -68.158 flat angles P-C4'-P energy: -47.736 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1449.761162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.761162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.876994 (E_RNA) where: Base-Base interactions energy: -1031.700 where: short stacking energy: -436.216 Base-Backbone interact. energy: -0.208 local terms energy: -417.968675 where: bonds (distance) C4'-P energy: -71.718 bonds (distance) P-C4' energy: -79.881 flat angles C4'-P-C4' energy: -79.093 flat angles P-C4'-P energy: -69.160 tors. eta vs tors. theta energy: -118.117 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1407.852893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.852893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.815504 (E_RNA) where: Base-Base interactions energy: -999.266 where: short stacking energy: -424.990 Base-Backbone interact. energy: -0.047 local terms energy: -409.502611 where: bonds (distance) C4'-P energy: -80.554 bonds (distance) P-C4' energy: -77.559 flat angles C4'-P-C4' energy: -86.055 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -121.087 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1400.964149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.964149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.450095 (E_RNA) where: Base-Base interactions energy: -1000.483 where: short stacking energy: -427.566 Base-Backbone interact. energy: -2.180 local terms energy: -398.786853 where: bonds (distance) C4'-P energy: -65.241 bonds (distance) P-C4' energy: -68.804 flat angles C4'-P-C4' energy: -88.099 flat angles P-C4'-P energy: -53.973 tors. eta vs tors. theta energy: -122.670 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1351.727358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.727358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.060068 (E_RNA) where: Base-Base interactions energy: -945.391 where: short stacking energy: -413.833 Base-Backbone interact. energy: -2.091 local terms energy: -404.578188 where: bonds (distance) C4'-P energy: -68.188 bonds (distance) P-C4' energy: -75.455 flat angles C4'-P-C4' energy: -85.754 flat angles P-C4'-P energy: -52.742 tors. eta vs tors. theta energy: -122.438 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1321.858327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.858327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.471325 (E_RNA) where: Base-Base interactions energy: -942.793 where: short stacking energy: -395.637 Base-Backbone interact. energy: -1.441 local terms energy: -378.237456 where: bonds (distance) C4'-P energy: -62.937 bonds (distance) P-C4' energy: -77.402 flat angles C4'-P-C4' energy: -80.553 flat angles P-C4'-P energy: -45.895 tors. eta vs tors. theta energy: -111.449 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1226.627735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.627735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.179584 (E_RNA) where: Base-Base interactions energy: -851.612 where: short stacking energy: -361.466 Base-Backbone interact. energy: -0.673 local terms energy: -374.894867 where: bonds (distance) C4'-P energy: -68.831 bonds (distance) P-C4' energy: -57.837 flat angles C4'-P-C4' energy: -89.815 flat angles P-C4'-P energy: -44.402 tors. eta vs tors. theta energy: -114.010 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1229.872243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.872243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.298661 (E_RNA) where: Base-Base interactions energy: -877.103 where: short stacking energy: -388.001 Base-Backbone interact. energy: -1.012 local terms energy: -352.183220 where: bonds (distance) C4'-P energy: -65.032 bonds (distance) P-C4' energy: -59.091 flat angles C4'-P-C4' energy: -72.009 flat angles P-C4'-P energy: -49.164 tors. eta vs tors. theta energy: -106.888 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1163.216282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.216282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.787538 (E_RNA) where: Base-Base interactions energy: -815.352 where: short stacking energy: -331.109 Base-Backbone interact. energy: -2.233 local terms energy: -346.202562 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -69.158 flat angles C4'-P-C4' energy: -81.098 flat angles P-C4'-P energy: -45.112 tors. eta vs tors. theta energy: -97.184 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1005.983131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.983131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.755223 (E_RNA) where: Base-Base interactions energy: -692.530 where: short stacking energy: -304.997 Base-Backbone interact. energy: -0.736 local terms energy: -318.488576 where: bonds (distance) C4'-P energy: -60.258 bonds (distance) P-C4' energy: -66.947 flat angles C4'-P-C4' energy: -71.195 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -79.909 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -913.864645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.864645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.662714 (E_RNA) where: Base-Base interactions energy: -661.733 where: short stacking energy: -266.864 Base-Backbone interact. energy: -1.534 local terms energy: -260.396094 where: bonds (distance) C4'-P energy: -51.947 bonds (distance) P-C4' energy: -62.960 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -69.454 Dist. restrs. and SS energy: 9.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1449.522786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.522786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.293444 (E_RNA) where: Base-Base interactions energy: -1021.148 where: short stacking energy: -436.900 Base-Backbone interact. energy: -1.209 local terms energy: -427.936778 where: bonds (distance) C4'-P energy: -74.059 bonds (distance) P-C4' energy: -79.554 flat angles C4'-P-C4' energy: -89.487 flat angles P-C4'-P energy: -62.897 tors. eta vs tors. theta energy: -121.940 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1432.018208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.018208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.739237 (E_RNA) where: Base-Base interactions energy: -994.999 where: short stacking energy: -427.586 Base-Backbone interact. energy: -0.999 local terms energy: -436.742183 where: bonds (distance) C4'-P energy: -78.181 bonds (distance) P-C4' energy: -77.825 flat angles C4'-P-C4' energy: -89.214 flat angles P-C4'-P energy: -62.201 tors. eta vs tors. theta energy: -129.321 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1390.482667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.482667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.373021 (E_RNA) where: Base-Base interactions energy: -991.228 where: short stacking energy: -418.744 Base-Backbone interact. energy: -1.231 local terms energy: -398.914322 where: bonds (distance) C4'-P energy: -70.584 bonds (distance) P-C4' energy: -79.358 flat angles C4'-P-C4' energy: -79.553 flat angles P-C4'-P energy: -48.944 tors. eta vs tors. theta energy: -120.476 Dist. restrs. and SS energy: 0.890 (S_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: 399 Temperature: 1.050000 Total energy: -1367.657779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.657779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.228772 (E_RNA) where: Base-Base interactions energy: -973.050 where: short stacking energy: -413.123 Base-Backbone interact. energy: 0.088 local terms energy: -396.267010 where: bonds (distance) C4'-P energy: -63.371 bonds (distance) P-C4' energy: -68.750 flat angles C4'-P-C4' energy: -84.176 flat angles P-C4'-P energy: -54.807 tors. eta vs tors. theta energy: -125.163 Dist. restrs. and SS energy: 1.571 (S_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: 399 Temperature: 1.100000 Total energy: -1296.352573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.352573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.260358 (E_RNA) where: Base-Base interactions energy: -933.023 where: short stacking energy: -389.536 Base-Backbone interact. energy: -2.036 local terms energy: -362.201175 where: bonds (distance) C4'-P energy: -63.693 bonds (distance) P-C4' energy: -66.987 flat angles C4'-P-C4' energy: -77.107 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -114.609 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1224.638691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.638691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.297579 (E_RNA) where: Base-Base interactions energy: -848.610 where: short stacking energy: -375.241 Base-Backbone interact. energy: 0.900 local terms energy: -377.587780 where: bonds (distance) C4'-P energy: -70.535 bonds (distance) P-C4' energy: -61.363 flat angles C4'-P-C4' energy: -81.897 flat angles P-C4'-P energy: -57.941 tors. eta vs tors. theta energy: -105.852 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1212.310954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.310954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.102820 (E_RNA) where: Base-Base interactions energy: -845.660 where: short stacking energy: -359.258 Base-Backbone interact. energy: -1.706 local terms energy: -365.736043 where: bonds (distance) C4'-P energy: -62.606 bonds (distance) P-C4' energy: -66.714 flat angles C4'-P-C4' energy: -80.274 flat angles P-C4'-P energy: -50.241 tors. eta vs tors. theta energy: -105.901 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1196.131844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.131844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.955241 (E_RNA) where: Base-Base interactions energy: -858.023 where: short stacking energy: -366.911 Base-Backbone interact. energy: -1.780 local terms energy: -337.152687 where: bonds (distance) C4'-P energy: -79.214 bonds (distance) P-C4' energy: -61.416 flat angles C4'-P-C4' energy: -75.933 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -98.076 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. 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: -1023.533583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.533583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.323210 (E_RNA) where: Base-Base interactions energy: -734.454 where: short stacking energy: -315.227 Base-Backbone interact. energy: -2.393 local terms energy: -290.475982 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -60.117 flat angles C4'-P-C4' energy: -76.871 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -76.519 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -910.130192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.130192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.938154 (E_RNA) where: Base-Base interactions energy: -636.965 where: short stacking energy: -264.348 Base-Backbone interact. energy: -0.190 local terms energy: -286.783479 where: bonds (distance) C4'-P energy: -57.150 bonds (distance) P-C4' energy: -63.932 flat angles C4'-P-C4' energy: -67.242 flat angles P-C4'-P energy: -43.620 tors. eta vs tors. theta energy: -54.840 Dist. restrs. and SS energy: 13.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1458.092270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.092270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.511451 (E_RNA) where: Base-Base interactions energy: -1038.613 where: short stacking energy: -434.305 Base-Backbone interact. energy: -1.843 local terms energy: -418.055735 where: bonds (distance) C4'-P energy: -75.461 bonds (distance) P-C4' energy: -79.653 flat angles C4'-P-C4' energy: -88.446 flat angles P-C4'-P energy: -53.563 tors. eta vs tors. theta energy: -120.933 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1438.202245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.202245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.449992 (E_RNA) where: Base-Base interactions energy: -1015.748 where: short stacking energy: -439.111 Base-Backbone interact. energy: -1.330 local terms energy: -421.371515 where: bonds (distance) C4'-P energy: -77.436 bonds (distance) P-C4' energy: -62.281 flat angles C4'-P-C4' energy: -89.535 flat angles P-C4'-P energy: -60.978 tors. eta vs tors. theta energy: -131.141 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1380.874589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.874589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.399955 (E_RNA) where: Base-Base interactions energy: -957.322 where: short stacking energy: -419.487 Base-Backbone interact. energy: 0.866 local terms energy: -424.944168 where: bonds (distance) C4'-P energy: -65.120 bonds (distance) P-C4' energy: -85.967 flat angles C4'-P-C4' energy: -85.557 flat angles P-C4'-P energy: -68.143 tors. eta vs tors. theta energy: -120.158 Dist. restrs. and SS energy: 0.525 (S_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: 400 Temperature: 1.050000 Total energy: -1357.191576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.191576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.696481 (E_RNA) where: Base-Base interactions energy: -950.247 where: short stacking energy: -391.564 Base-Backbone interact. energy: -1.271 local terms energy: -406.177675 where: bonds (distance) C4'-P energy: -68.962 bonds (distance) P-C4' energy: -61.057 flat angles C4'-P-C4' energy: -93.671 flat angles P-C4'-P energy: -64.361 tors. eta vs tors. theta energy: -118.127 Dist. restrs. and SS energy: 0.505 (S_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: 400 Temperature: 1.100000 Total energy: -1284.534935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.534935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.131450 (E_RNA) where: Base-Base interactions energy: -890.014 where: short stacking energy: -375.870 Base-Backbone interact. energy: -0.750 local terms energy: -394.367752 where: bonds (distance) C4'-P energy: -71.851 bonds (distance) P-C4' energy: -61.918 flat angles C4'-P-C4' energy: -86.650 flat angles P-C4'-P energy: -54.938 tors. eta vs tors. theta energy: -119.011 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1211.830900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.830900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.463667 (E_RNA) where: Base-Base interactions energy: -847.238 where: short stacking energy: -361.061 Base-Backbone interact. energy: -1.072 local terms energy: -364.153669 where: bonds (distance) C4'-P energy: -65.052 bonds (distance) P-C4' energy: -62.132 flat angles C4'-P-C4' energy: -81.854 flat angles P-C4'-P energy: -49.763 tors. eta vs tors. theta energy: -105.352 Dist. restrs. and SS energy: 0.633 (S_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: 400 Temperature: 1.200000 Total energy: -1227.159781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.159781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.218199 (E_RNA) where: Base-Base interactions energy: -881.071 where: short stacking energy: -377.507 Base-Backbone interact. energy: -1.075 local terms energy: -346.072220 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -65.967 flat angles C4'-P-C4' energy: -81.022 flat angles P-C4'-P energy: -44.097 tors. eta vs tors. theta energy: -110.687 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1193.743511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.743511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.402080 (E_RNA) where: Base-Base interactions energy: -845.666 where: short stacking energy: -359.863 Base-Backbone interact. energy: 0.350 local terms energy: -349.086157 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -67.622 flat angles C4'-P-C4' energy: -71.490 flat angles P-C4'-P energy: -54.311 tors. eta vs tors. theta energy: -100.303 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1021.611895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.611895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.649797 (E_RNA) where: Base-Base interactions energy: -719.684 where: short stacking energy: -307.688 Base-Backbone interact. energy: 3.064 local terms energy: -312.029761 where: bonds (distance) C4'-P energy: -61.354 bonds (distance) P-C4' energy: -65.343 flat angles C4'-P-C4' energy: -68.904 flat angles P-C4'-P energy: -40.991 tors. eta vs tors. theta energy: -75.438 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -957.799507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.799507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.964716 (E_RNA) where: Base-Base interactions energy: -674.608 where: short stacking energy: -296.882 Base-Backbone interact. energy: -2.920 local terms energy: -287.436695 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -67.424 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -76.134 Dist. restrs. and SS energy: 7.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1452.373902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.373902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.883640 (E_RNA) where: Base-Base interactions energy: -1031.449 where: short stacking energy: -441.133 Base-Backbone interact. energy: -0.167 local terms energy: -421.267564 where: bonds (distance) C4'-P energy: -73.058 bonds (distance) P-C4' energy: -73.451 flat angles C4'-P-C4' energy: -89.614 flat angles P-C4'-P energy: -56.483 tors. eta vs tors. theta energy: -128.661 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1422.467762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.467762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.074871 (E_RNA) where: Base-Base interactions energy: -982.624 where: short stacking energy: -430.126 Base-Backbone interact. energy: -0.392 local terms energy: -440.059625 where: bonds (distance) C4'-P energy: -78.442 bonds (distance) P-C4' energy: -84.235 flat angles C4'-P-C4' energy: -85.311 flat angles P-C4'-P energy: -59.947 tors. eta vs tors. theta energy: -132.124 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1383.992859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.992859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.637161 (E_RNA) where: Base-Base interactions energy: -967.386 where: short stacking energy: -424.788 Base-Backbone interact. energy: -1.426 local terms energy: -415.825467 where: bonds (distance) C4'-P energy: -70.583 bonds (distance) P-C4' energy: -74.279 flat angles C4'-P-C4' energy: -82.971 flat angles P-C4'-P energy: -65.133 tors. eta vs tors. theta energy: -122.860 Dist. restrs. and SS energy: 0.644 (S_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: 401 Temperature: 1.050000 Total energy: -1344.288385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.288385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.111275 (E_RNA) where: Base-Base interactions energy: -952.816 where: short stacking energy: -417.137 Base-Backbone interact. energy: 0.331 local terms energy: -392.626577 where: bonds (distance) C4'-P energy: -70.320 bonds (distance) P-C4' energy: -65.183 flat angles C4'-P-C4' energy: -80.921 flat angles P-C4'-P energy: -54.768 tors. eta vs tors. theta energy: -121.435 Dist. restrs. and SS energy: 0.823 (S_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: 401 Temperature: 1.100000 Total energy: -1278.562999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.562999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.766340 (E_RNA) where: Base-Base interactions energy: -895.497 where: short stacking energy: -380.211 Base-Backbone interact. energy: -1.368 local terms energy: -381.900895 where: bonds (distance) C4'-P energy: -61.347 bonds (distance) P-C4' energy: -65.631 flat angles C4'-P-C4' energy: -84.104 flat angles P-C4'-P energy: -59.554 tors. eta vs tors. theta energy: -111.265 Dist. restrs. and SS energy: 0.203 (S_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: 401 Temperature: 1.150000 Total energy: -1265.071363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.071363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.537859 (E_RNA) where: Base-Base interactions energy: -898.303 where: short stacking energy: -382.507 Base-Backbone interact. energy: -1.548 local terms energy: -365.686799 where: bonds (distance) C4'-P energy: -66.017 bonds (distance) P-C4' energy: -59.359 flat angles C4'-P-C4' energy: -83.244 flat angles P-C4'-P energy: -45.474 tors. eta vs tors. theta energy: -111.593 Dist. restrs. and SS energy: 0.466 (S_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: 401 Temperature: 1.200000 Total energy: -1196.069351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.069351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.649854 (E_RNA) where: Base-Base interactions energy: -846.076 where: short stacking energy: -352.672 Base-Backbone interact. energy: -1.044 local terms energy: -349.529021 where: bonds (distance) C4'-P energy: -67.500 bonds (distance) P-C4' energy: -60.801 flat angles C4'-P-C4' energy: -69.671 flat angles P-C4'-P energy: -54.597 tors. eta vs tors. theta energy: -96.960 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1202.150728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.150728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.485936 (E_RNA) where: Base-Base interactions energy: -833.278 where: short stacking energy: -345.965 Base-Backbone interact. energy: 1.559 local terms energy: -373.767245 where: bonds (distance) C4'-P energy: -68.520 bonds (distance) P-C4' energy: -69.963 flat angles C4'-P-C4' energy: -76.449 flat angles P-C4'-P energy: -53.912 tors. eta vs tors. theta energy: -104.924 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -993.322787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.322787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.118742 (E_RNA) where: Base-Base interactions energy: -703.275 where: short stacking energy: -292.759 Base-Backbone interact. energy: 1.443 local terms energy: -299.286623 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -69.477 flat angles C4'-P-C4' energy: -65.626 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -76.265 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -974.815896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.815896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.253508 (E_RNA) where: Base-Base interactions energy: -692.941 where: short stacking energy: -280.888 Base-Backbone interact. energy: -1.091 local terms energy: -285.221551 where: bonds (distance) C4'-P energy: -68.798 bonds (distance) P-C4' energy: -66.538 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -68.069 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1468.814440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.814440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.375049 (E_RNA) where: Base-Base interactions energy: -1038.821 where: short stacking energy: -455.636 Base-Backbone interact. energy: -1.663 local terms energy: -428.890660 where: bonds (distance) C4'-P energy: -74.582 bonds (distance) P-C4' energy: -73.448 flat angles C4'-P-C4' energy: -86.847 flat angles P-C4'-P energy: -64.315 tors. eta vs tors. theta energy: -129.698 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1423.135962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.135962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.820157 (E_RNA) where: Base-Base interactions energy: -1011.896 where: short stacking energy: -437.348 Base-Backbone interact. energy: -1.165 local terms energy: -410.759165 where: bonds (distance) C4'-P energy: -66.506 bonds (distance) P-C4' energy: -72.902 flat angles C4'-P-C4' energy: -85.142 flat angles P-C4'-P energy: -55.531 tors. eta vs tors. theta energy: -130.679 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1380.599865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.599865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.038992 (E_RNA) where: Base-Base interactions energy: -970.493 where: short stacking energy: -407.557 Base-Backbone interact. energy: -1.811 local terms energy: -408.735507 where: bonds (distance) C4'-P energy: -74.711 bonds (distance) P-C4' energy: -70.863 flat angles C4'-P-C4' energy: -81.411 flat angles P-C4'-P energy: -60.104 tors. eta vs tors. theta energy: -121.645 Dist. restrs. and SS energy: 0.439 (S_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: 402 Temperature: 1.050000 Total energy: -1384.072163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.072163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.107273 (E_RNA) where: Base-Base interactions energy: -961.555 where: short stacking energy: -413.229 Base-Backbone interact. energy: -2.522 local terms energy: -421.030637 where: bonds (distance) C4'-P energy: -75.624 bonds (distance) P-C4' energy: -74.090 flat angles C4'-P-C4' energy: -84.523 flat angles P-C4'-P energy: -60.235 tors. eta vs tors. theta energy: -126.559 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1298.374572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.374572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.185863 (E_RNA) where: Base-Base interactions energy: -920.410 where: short stacking energy: -378.016 Base-Backbone interact. energy: -1.916 local terms energy: -376.860472 where: bonds (distance) C4'-P energy: -67.784 bonds (distance) P-C4' energy: -68.605 flat angles C4'-P-C4' energy: -82.771 flat angles P-C4'-P energy: -49.026 tors. eta vs tors. theta energy: -108.675 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1243.364155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.364155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.865710 (E_RNA) where: Base-Base interactions energy: -867.923 where: short stacking energy: -381.602 Base-Backbone interact. energy: -1.181 local terms energy: -374.761527 where: bonds (distance) C4'-P energy: -68.310 bonds (distance) P-C4' energy: -72.411 flat angles C4'-P-C4' energy: -79.484 flat angles P-C4'-P energy: -45.387 tors. eta vs tors. theta energy: -109.170 Dist. restrs. and SS energy: 0.502 (S_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: 402 Temperature: 1.200000 Total energy: -1220.815724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.815724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.015124 (E_RNA) where: Base-Base interactions energy: -861.010 where: short stacking energy: -371.121 Base-Backbone interact. energy: -1.183 local terms energy: -359.821835 where: bonds (distance) C4'-P energy: -66.439 bonds (distance) P-C4' energy: -63.787 flat angles C4'-P-C4' energy: -79.012 flat angles P-C4'-P energy: -49.354 tors. eta vs tors. theta energy: -101.230 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1168.156048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.156048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.860322 (E_RNA) where: Base-Base interactions energy: -824.383 where: short stacking energy: -340.131 Base-Backbone interact. energy: -0.071 local terms energy: -345.405826 where: bonds (distance) C4'-P energy: -67.246 bonds (distance) P-C4' energy: -56.945 flat angles C4'-P-C4' energy: -79.282 flat angles P-C4'-P energy: -51.337 tors. eta vs tors. theta energy: -90.597 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -988.505803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.505803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.000725 (E_RNA) where: Base-Base interactions energy: -684.062 where: short stacking energy: -286.952 Base-Backbone interact. energy: -2.146 local terms energy: -314.792906 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -60.597 flat angles C4'-P-C4' energy: -75.912 flat angles P-C4'-P energy: -43.692 tors. eta vs tors. theta energy: -76.877 Dist. restrs. and SS energy: 12.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1015.884927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.884927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.541882 (E_RNA) where: Base-Base interactions energy: -713.849 where: short stacking energy: -292.309 Base-Backbone interact. energy: -1.707 local terms energy: -303.985166 where: bonds (distance) C4'-P energy: -61.659 bonds (distance) P-C4' energy: -63.319 flat angles C4'-P-C4' energy: -65.057 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -73.594 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1465.903821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.903821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.608140 (E_RNA) where: Base-Base interactions energy: -1042.445 where: short stacking energy: -449.580 Base-Backbone interact. energy: -1.051 local terms energy: -423.111718 where: bonds (distance) C4'-P energy: -75.587 bonds (distance) P-C4' energy: -69.087 flat angles C4'-P-C4' energy: -84.438 flat angles P-C4'-P energy: -62.532 tors. eta vs tors. theta energy: -131.468 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. 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: -1410.352725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.352725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.873663 (E_RNA) where: Base-Base interactions energy: -992.662 where: short stacking energy: -410.924 Base-Backbone interact. energy: 1.979 local terms energy: -420.190358 where: bonds (distance) C4'-P energy: -75.701 bonds (distance) P-C4' energy: -75.770 flat angles C4'-P-C4' energy: -87.393 flat angles P-C4'-P energy: -60.215 tors. eta vs tors. theta energy: -121.110 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1392.224237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.224237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.815505 (E_RNA) where: Base-Base interactions energy: -971.937 where: short stacking energy: -415.247 Base-Backbone interact. energy: -2.203 local terms energy: -418.675139 where: bonds (distance) C4'-P energy: -78.018 bonds (distance) P-C4' energy: -80.693 flat angles C4'-P-C4' energy: -88.519 flat angles P-C4'-P energy: -49.323 tors. eta vs tors. theta energy: -122.122 Dist. restrs. and SS energy: 0.591 (S_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: 403 Temperature: 1.050000 Total energy: -1357.631077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.631077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.319313 (E_RNA) where: Base-Base interactions energy: -954.209 where: short stacking energy: -402.284 Base-Backbone interact. energy: 0.111 local terms energy: -404.221953 where: bonds (distance) C4'-P energy: -68.203 bonds (distance) P-C4' energy: -66.305 flat angles C4'-P-C4' energy: -90.224 flat angles P-C4'-P energy: -52.691 tors. eta vs tors. theta energy: -126.799 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1326.931144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.931144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.534369 (E_RNA) where: Base-Base interactions energy: -959.997 where: short stacking energy: -406.982 Base-Backbone interact. energy: 2.892 local terms energy: -370.429496 where: bonds (distance) C4'-P energy: -55.216 bonds (distance) P-C4' energy: -69.679 flat angles C4'-P-C4' energy: -83.237 flat angles P-C4'-P energy: -51.308 tors. eta vs tors. theta energy: -110.991 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1242.459204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.459204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.296370 (E_RNA) where: Base-Base interactions energy: -871.686 where: short stacking energy: -373.700 Base-Backbone interact. energy: -0.603 local terms energy: -372.008194 where: bonds (distance) C4'-P energy: -71.803 bonds (distance) P-C4' energy: -74.122 flat angles C4'-P-C4' energy: -75.004 flat angles P-C4'-P energy: -47.113 tors. eta vs tors. theta energy: -103.966 Dist. restrs. and SS energy: 1.837 (S_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: -1226.219665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.219665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.970406 (E_RNA) where: Base-Base interactions energy: -848.797 where: short stacking energy: -361.078 Base-Backbone interact. energy: -1.048 local terms energy: -377.124937 where: bonds (distance) C4'-P energy: -63.418 bonds (distance) P-C4' energy: -64.707 flat angles C4'-P-C4' energy: -84.149 flat angles P-C4'-P energy: -54.406 tors. eta vs tors. theta energy: -110.444 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1032.057579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.057579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.723347 (E_RNA) where: Base-Base interactions energy: -736.705 where: short stacking energy: -302.553 Base-Backbone interact. energy: 2.594 local terms energy: -306.612552 where: bonds (distance) C4'-P energy: -57.548 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -76.960 flat angles P-C4'-P energy: -46.965 tors. eta vs tors. theta energy: -73.871 Dist. restrs. and SS energy: 8.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1138.348450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.348450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.400371 (E_RNA) where: Base-Base interactions energy: -815.151 where: short stacking energy: -334.017 Base-Backbone interact. energy: 0.596 local terms energy: -324.846076 where: bonds (distance) C4'-P energy: -61.237 bonds (distance) P-C4' energy: -57.133 flat angles C4'-P-C4' energy: -72.316 flat angles P-C4'-P energy: -46.998 tors. eta vs tors. theta energy: -87.162 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1023.214742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.214742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.269393 (E_RNA) where: Base-Base interactions energy: -721.916 where: short stacking energy: -275.149 Base-Backbone interact. energy: 1.284 local terms energy: -306.637821 where: bonds (distance) C4'-P energy: -66.561 bonds (distance) P-C4' energy: -66.063 flat angles C4'-P-C4' energy: -69.271 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -74.672 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1445.863537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.863537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.198481 (E_RNA) where: Base-Base interactions energy: -1036.801 where: short stacking energy: -459.094 Base-Backbone interact. energy: 1.811 local terms energy: -411.208859 where: bonds (distance) C4'-P energy: -75.224 bonds (distance) P-C4' energy: -67.315 flat angles C4'-P-C4' energy: -82.308 flat angles P-C4'-P energy: -55.247 tors. eta vs tors. theta energy: -131.114 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. 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: -1410.703259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.703259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.547545 (E_RNA) where: Base-Base interactions energy: -1008.333 where: short stacking energy: -435.588 Base-Backbone interact. energy: -2.887 local terms energy: -400.327704 where: bonds (distance) C4'-P energy: -70.654 bonds (distance) P-C4' energy: -70.898 flat angles C4'-P-C4' energy: -76.599 flat angles P-C4'-P energy: -59.750 tors. eta vs tors. theta energy: -122.426 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1367.569883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.569883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.249816 (E_RNA) where: Base-Base interactions energy: -964.738 where: short stacking energy: -415.936 Base-Backbone interact. energy: -2.451 local terms energy: -401.060951 where: bonds (distance) C4'-P energy: -70.950 bonds (distance) P-C4' energy: -62.105 flat angles C4'-P-C4' energy: -87.724 flat angles P-C4'-P energy: -57.420 tors. eta vs tors. theta energy: -122.862 Dist. restrs. and SS energy: 0.680 (S_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: 404 Temperature: 1.050000 Total energy: -1350.786188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.786188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.909131 (E_RNA) where: Base-Base interactions energy: -951.298 where: short stacking energy: -395.071 Base-Backbone interact. energy: -0.663 local terms energy: -399.948409 where: bonds (distance) C4'-P energy: -71.127 bonds (distance) P-C4' energy: -69.804 flat angles C4'-P-C4' energy: -86.261 flat angles P-C4'-P energy: -56.247 tors. eta vs tors. theta energy: -116.508 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1259.927315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.927315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.988615 (E_RNA) where: Base-Base interactions energy: -901.814 where: short stacking energy: -378.368 Base-Backbone interact. energy: 0.403 local terms energy: -359.578009 where: bonds (distance) C4'-P energy: -63.642 bonds (distance) P-C4' energy: -64.652 flat angles C4'-P-C4' energy: -85.135 flat angles P-C4'-P energy: -42.325 tors. eta vs tors. theta energy: -103.824 Dist. restrs. and SS energy: 1.061 (S_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: 404 Temperature: 1.150000 Total energy: -1259.487355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.487355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.257208 (E_RNA) where: Base-Base interactions energy: -886.591 where: short stacking energy: -376.110 Base-Backbone interact. energy: -1.005 local terms energy: -373.660888 where: bonds (distance) C4'-P energy: -66.336 bonds (distance) P-C4' energy: -74.375 flat angles C4'-P-C4' energy: -80.450 flat angles P-C4'-P energy: -53.626 tors. eta vs tors. theta energy: -98.874 Dist. restrs. and SS energy: 1.770 (S_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: -1219.537731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.537731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.277060 (E_RNA) where: Base-Base interactions energy: -855.355 where: short stacking energy: -357.666 Base-Backbone interact. energy: -1.862 local terms energy: -363.060299 where: bonds (distance) C4'-P energy: -57.003 bonds (distance) P-C4' energy: -68.099 flat angles C4'-P-C4' energy: -87.039 flat angles P-C4'-P energy: -52.622 tors. eta vs tors. theta energy: -98.297 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -995.466031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.466031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.708998 (E_RNA) where: Base-Base interactions energy: -690.138 where: short stacking energy: -293.694 Base-Backbone interact. energy: 2.462 local terms energy: -314.032935 where: bonds (distance) C4'-P energy: -67.683 bonds (distance) P-C4' energy: -60.409 flat angles C4'-P-C4' energy: -71.407 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -75.779 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1149.806708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.806708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.989565 (E_RNA) where: Base-Base interactions energy: -829.077 where: short stacking energy: -342.290 Base-Backbone interact. energy: -0.845 local terms energy: -322.068229 where: bonds (distance) C4'-P energy: -56.882 bonds (distance) P-C4' energy: -62.227 flat angles C4'-P-C4' energy: -69.081 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -95.391 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -993.509700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.509700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.514618 (E_RNA) where: Base-Base interactions energy: -680.767 where: short stacking energy: -301.357 Base-Backbone interact. energy: -1.075 local terms energy: -315.672722 where: bonds (distance) C4'-P energy: -60.194 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -74.984 flat angles P-C4'-P energy: -47.985 tors. eta vs tors. theta energy: -79.961 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1453.441675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.441675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.916990 (E_RNA) where: Base-Base interactions energy: -1019.783 where: short stacking energy: -446.811 Base-Backbone interact. energy: -1.409 local terms energy: -432.725184 where: bonds (distance) C4'-P energy: -67.558 bonds (distance) P-C4' energy: -89.907 flat angles C4'-P-C4' energy: -85.778 flat angles P-C4'-P energy: -61.562 tors. eta vs tors. theta energy: -127.921 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. 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: -1410.373717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.373717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.884826 (E_RNA) where: Base-Base interactions energy: -989.450 where: short stacking energy: -419.404 Base-Backbone interact. energy: -1.321 local terms energy: -420.114018 where: bonds (distance) C4'-P energy: -77.849 bonds (distance) P-C4' energy: -75.528 flat angles C4'-P-C4' energy: -86.123 flat angles P-C4'-P energy: -58.258 tors. eta vs tors. theta energy: -122.357 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1392.456405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.456405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.915592 (E_RNA) where: Base-Base interactions energy: -984.134 where: short stacking energy: -415.804 Base-Backbone interact. energy: -0.173 local terms energy: -408.608496 where: bonds (distance) C4'-P energy: -76.001 bonds (distance) P-C4' energy: -64.090 flat angles C4'-P-C4' energy: -83.844 flat angles P-C4'-P energy: -63.163 tors. eta vs tors. theta energy: -121.510 Dist. restrs. and SS energy: 0.459 (S_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: 405 Temperature: 1.050000 Total energy: -1363.821110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.821110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.474563 (E_RNA) where: Base-Base interactions energy: -958.202 where: short stacking energy: -404.436 Base-Backbone interact. energy: -0.957 local terms energy: -405.316122 where: bonds (distance) C4'-P energy: -74.448 bonds (distance) P-C4' energy: -63.807 flat angles C4'-P-C4' energy: -84.389 flat angles P-C4'-P energy: -57.321 tors. eta vs tors. theta energy: -125.351 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1245.442206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.442206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.203361 (E_RNA) where: Base-Base interactions energy: -876.455 where: short stacking energy: -358.650 Base-Backbone interact. energy: -1.135 local terms energy: -368.612845 where: bonds (distance) C4'-P energy: -65.899 bonds (distance) P-C4' energy: -69.462 flat angles C4'-P-C4' energy: -78.742 flat angles P-C4'-P energy: -53.205 tors. eta vs tors. theta energy: -101.305 Dist. restrs. and SS energy: 0.761 (S_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: 405 Temperature: 1.150000 Total energy: -1255.404734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.404734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.282338 (E_RNA) where: Base-Base interactions energy: -875.245 where: short stacking energy: -366.536 Base-Backbone interact. energy: -1.273 local terms energy: -380.764128 where: bonds (distance) C4'-P energy: -75.104 bonds (distance) P-C4' energy: -66.334 flat angles C4'-P-C4' energy: -84.655 flat angles P-C4'-P energy: -50.874 tors. eta vs tors. theta energy: -103.797 Dist. restrs. and SS energy: 1.878 (S_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: 405 Temperature: 1.200000 Total energy: -1198.587242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.587242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.752992 (E_RNA) where: Base-Base interactions energy: -852.561 where: short stacking energy: -342.954 Base-Backbone interact. energy: -2.259 local terms energy: -344.933379 where: bonds (distance) C4'-P energy: -58.458 bonds (distance) P-C4' energy: -60.101 flat angles C4'-P-C4' energy: -80.296 flat angles P-C4'-P energy: -45.978 tors. eta vs tors. theta energy: -100.102 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1152.251769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.251769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.060512 (E_RNA) where: Base-Base interactions energy: -834.027 where: short stacking energy: -338.506 Base-Backbone interact. energy: -0.730 local terms energy: -318.303361 where: bonds (distance) C4'-P energy: -59.978 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -73.236 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -98.584 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -995.433274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.433274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.371440 (E_RNA) where: Base-Base interactions energy: -698.860 where: short stacking energy: -269.103 Base-Backbone interact. energy: -1.435 local terms energy: -302.076493 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -68.630 flat angles C4'-P-C4' energy: -69.123 flat angles P-C4'-P energy: -39.736 tors. eta vs tors. theta energy: -78.788 Dist. restrs. and SS energy: 6.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -970.250962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.250962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.523020 (E_RNA) where: Base-Base interactions energy: -685.461 where: short stacking energy: -272.935 Base-Backbone interact. energy: -1.331 local terms energy: -288.731148 where: bonds (distance) C4'-P energy: -61.135 bonds (distance) P-C4' energy: -57.637 flat angles C4'-P-C4' energy: -68.062 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -66.732 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1469.909924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.909924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.382286 (E_RNA) where: Base-Base interactions energy: -1029.199 where: short stacking energy: -449.591 Base-Backbone interact. energy: -0.588 local terms energy: -440.595747 where: bonds (distance) C4'-P energy: -75.078 bonds (distance) P-C4' energy: -83.235 flat angles C4'-P-C4' energy: -90.274 flat angles P-C4'-P energy: -64.858 tors. eta vs tors. theta energy: -127.151 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. 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: -1427.310207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.310207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.805134 (E_RNA) where: Base-Base interactions energy: -1002.282 where: short stacking energy: -414.598 Base-Backbone interact. energy: -1.718 local terms energy: -423.805708 where: bonds (distance) C4'-P energy: -86.239 bonds (distance) P-C4' energy: -70.596 flat angles C4'-P-C4' energy: -83.783 flat angles P-C4'-P energy: -59.894 tors. eta vs tors. theta energy: -123.293 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1388.645443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.645443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.440515 (E_RNA) where: Base-Base interactions energy: -975.218 where: short stacking energy: -409.965 Base-Backbone interact. energy: -1.855 local terms energy: -412.367598 where: bonds (distance) C4'-P energy: -73.880 bonds (distance) P-C4' energy: -85.572 flat angles C4'-P-C4' energy: -85.478 flat angles P-C4'-P energy: -54.553 tors. eta vs tors. theta energy: -112.884 Dist. restrs. and SS energy: 0.795 (S_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: 406 Temperature: 1.050000 Total energy: -1337.460403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.460403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.947406 (E_RNA) where: Base-Base interactions energy: -937.626 where: short stacking energy: -407.813 Base-Backbone interact. energy: -2.429 local terms energy: -398.892030 where: bonds (distance) C4'-P energy: -66.676 bonds (distance) P-C4' energy: -65.973 flat angles C4'-P-C4' energy: -88.873 flat angles P-C4'-P energy: -54.782 tors. eta vs tors. theta energy: -122.587 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1270.697868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.697868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.283366 (E_RNA) where: Base-Base interactions energy: -887.275 where: short stacking energy: -370.630 Base-Backbone interact. energy: -2.046 local terms energy: -381.962039 where: bonds (distance) C4'-P energy: -75.306 bonds (distance) P-C4' energy: -77.632 flat angles C4'-P-C4' energy: -74.524 flat angles P-C4'-P energy: -55.120 tors. eta vs tors. theta energy: -99.380 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1210.887632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.887632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.294549 (E_RNA) where: Base-Base interactions energy: -845.072 where: short stacking energy: -350.045 Base-Backbone interact. energy: -2.090 local terms energy: -365.133133 where: bonds (distance) C4'-P energy: -64.554 bonds (distance) P-C4' energy: -65.813 flat angles C4'-P-C4' energy: -76.500 flat angles P-C4'-P energy: -59.863 tors. eta vs tors. theta energy: -98.403 Dist. restrs. and SS energy: 1.407 (S_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: 406 Temperature: 1.200000 Total energy: -1195.021145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.021145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.830425 (E_RNA) where: Base-Base interactions energy: -841.935 where: short stacking energy: -358.573 Base-Backbone interact. energy: 2.476 local terms energy: -356.371373 where: bonds (distance) C4'-P energy: -53.221 bonds (distance) P-C4' energy: -70.081 flat angles C4'-P-C4' energy: -70.291 flat angles P-C4'-P energy: -59.936 tors. eta vs tors. theta energy: -102.842 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1155.354158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.354158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.073069 (E_RNA) where: Base-Base interactions energy: -811.519 where: short stacking energy: -337.100 Base-Backbone interact. energy: -0.432 local terms energy: -344.121718 where: bonds (distance) C4'-P energy: -63.085 bonds (distance) P-C4' energy: -59.120 flat angles C4'-P-C4' energy: -71.353 flat angles P-C4'-P energy: -50.927 tors. eta vs tors. theta energy: -99.636 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1003.924134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.924134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.446170 (E_RNA) where: Base-Base interactions energy: -700.251 where: short stacking energy: -287.774 Base-Backbone interact. energy: 0.051 local terms energy: -314.246650 where: bonds (distance) C4'-P energy: -64.890 bonds (distance) P-C4' energy: -68.353 flat angles C4'-P-C4' energy: -72.679 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -72.020 Dist. restrs. and SS energy: 10.522 (S_DIST_RNA) chem. 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: -932.259668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.259668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.812401 (E_RNA) where: Base-Base interactions energy: -648.897 where: short stacking energy: -268.777 Base-Backbone interact. energy: -1.535 local terms energy: -293.380278 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -70.825 flat angles C4'-P-C4' energy: -72.704 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -69.229 Dist. restrs. and SS energy: 11.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1457.135946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.135946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.343916 (E_RNA) where: Base-Base interactions energy: -1034.858 where: short stacking energy: -441.004 Base-Backbone interact. energy: 0.466 local terms energy: -422.952033 where: bonds (distance) C4'-P energy: -74.116 bonds (distance) P-C4' energy: -79.051 flat angles C4'-P-C4' energy: -89.353 flat angles P-C4'-P energy: -57.736 tors. eta vs tors. theta energy: -122.696 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1420.254437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.254437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.513602 (E_RNA) where: Base-Base interactions energy: -1006.144 where: short stacking energy: -420.775 Base-Backbone interact. energy: -0.502 local terms energy: -413.867761 where: bonds (distance) C4'-P energy: -71.649 bonds (distance) P-C4' energy: -75.265 flat angles C4'-P-C4' energy: -85.056 flat angles P-C4'-P energy: -63.201 tors. eta vs tors. theta energy: -118.696 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1390.347176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.347176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.711928 (E_RNA) where: Base-Base interactions energy: -991.491 where: short stacking energy: -425.322 Base-Backbone interact. energy: -1.489 local terms energy: -397.732849 where: bonds (distance) C4'-P energy: -72.123 bonds (distance) P-C4' energy: -75.754 flat angles C4'-P-C4' energy: -77.042 flat angles P-C4'-P energy: -51.734 tors. eta vs tors. theta energy: -121.080 Dist. restrs. and SS energy: 0.365 (S_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: 407 Temperature: 1.050000 Total energy: -1351.280351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.280351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.014273 (E_RNA) where: Base-Base interactions energy: -958.823 where: short stacking energy: -416.331 Base-Backbone interact. energy: -2.365 local terms energy: -390.826297 where: bonds (distance) C4'-P energy: -62.273 bonds (distance) P-C4' energy: -78.583 flat angles C4'-P-C4' energy: -80.947 flat angles P-C4'-P energy: -51.457 tors. eta vs tors. theta energy: -117.565 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1279.678172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.678172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.162606 (E_RNA) where: Base-Base interactions energy: -911.879 where: short stacking energy: -383.451 Base-Backbone interact. energy: -2.207 local terms energy: -366.076870 where: bonds (distance) C4'-P energy: -73.479 bonds (distance) P-C4' energy: -57.193 flat angles C4'-P-C4' energy: -71.815 flat angles P-C4'-P energy: -52.917 tors. eta vs tors. theta energy: -110.674 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1251.997572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.997572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.914865 (E_RNA) where: Base-Base interactions energy: -884.970 where: short stacking energy: -357.175 Base-Backbone interact. energy: -1.283 local terms energy: -367.661835 where: bonds (distance) C4'-P energy: -59.665 bonds (distance) P-C4' energy: -66.312 flat angles C4'-P-C4' energy: -86.350 flat angles P-C4'-P energy: -53.878 tors. eta vs tors. theta energy: -101.457 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1202.683907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.683907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.426495 (E_RNA) where: Base-Base interactions energy: -836.467 where: short stacking energy: -352.592 Base-Backbone interact. energy: -2.798 local terms energy: -364.161751 where: bonds (distance) C4'-P energy: -70.074 bonds (distance) P-C4' energy: -59.285 flat angles C4'-P-C4' energy: -80.225 flat angles P-C4'-P energy: -46.885 tors. eta vs tors. theta energy: -107.693 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1141.132253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.132253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.889148 (E_RNA) where: Base-Base interactions energy: -833.354 where: short stacking energy: -329.221 Base-Backbone interact. energy: -1.865 local terms energy: -306.670459 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -68.385 flat angles C4'-P-C4' energy: -67.564 flat angles P-C4'-P energy: -44.388 tors. eta vs tors. theta energy: -88.277 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1019.273247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.273247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.714816 (E_RNA) where: Base-Base interactions energy: -727.377 where: short stacking energy: -303.719 Base-Backbone interact. energy: -1.901 local terms energy: -299.437041 where: bonds (distance) C4'-P energy: -57.482 bonds (distance) P-C4' energy: -61.717 flat angles C4'-P-C4' energy: -72.665 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -84.527 Dist. restrs. and SS energy: 9.442 (S_DIST_RNA) chem. 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: -951.215752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.215752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.197884 (E_RNA) where: Base-Base interactions energy: -675.393 where: short stacking energy: -265.832 Base-Backbone interact. energy: 2.406 local terms energy: -282.211607 where: bonds (distance) C4'-P energy: -66.329 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -60.302 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -63.649 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1439.949297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.949297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.749815 (E_RNA) where: Base-Base interactions energy: -1030.671 where: short stacking energy: -435.811 Base-Backbone interact. energy: -0.913 local terms energy: -409.166575 where: bonds (distance) C4'-P energy: -71.848 bonds (distance) P-C4' energy: -74.637 flat angles C4'-P-C4' energy: -89.226 flat angles P-C4'-P energy: -51.468 tors. eta vs tors. theta energy: -121.989 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1412.980947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.980947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.250079 (E_RNA) where: Base-Base interactions energy: -995.308 where: short stacking energy: -420.960 Base-Backbone interact. energy: -0.999 local terms energy: -416.943210 where: bonds (distance) C4'-P energy: -70.196 bonds (distance) P-C4' energy: -78.237 flat angles C4'-P-C4' energy: -83.488 flat angles P-C4'-P energy: -59.708 tors. eta vs tors. theta energy: -125.314 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1381.997286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.997286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.604643 (E_RNA) where: Base-Base interactions energy: -983.434 where: short stacking energy: -415.698 Base-Backbone interact. energy: 0.800 local terms energy: -399.969847 where: bonds (distance) C4'-P energy: -67.900 bonds (distance) P-C4' energy: -73.986 flat angles C4'-P-C4' energy: -77.064 flat angles P-C4'-P energy: -56.664 tors. eta vs tors. theta energy: -124.355 Dist. restrs. and SS energy: 0.607 (S_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: 408 Temperature: 1.050000 Total energy: -1351.723540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.723540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.830765 (E_RNA) where: Base-Base interactions energy: -949.274 where: short stacking energy: -412.892 Base-Backbone interact. energy: 1.294 local terms energy: -404.850703 where: bonds (distance) C4'-P energy: -67.158 bonds (distance) P-C4' energy: -72.083 flat angles C4'-P-C4' energy: -86.598 flat angles P-C4'-P energy: -56.484 tors. eta vs tors. theta energy: -122.528 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1256.089060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.089060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.501973 (E_RNA) where: Base-Base interactions energy: -894.505 where: short stacking energy: -375.893 Base-Backbone interact. energy: -0.740 local terms energy: -361.256710 where: bonds (distance) C4'-P energy: -62.008 bonds (distance) P-C4' energy: -67.253 flat angles C4'-P-C4' energy: -88.188 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -101.938 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1283.211239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.211239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.922207 (E_RNA) where: Base-Base interactions energy: -912.600 where: short stacking energy: -379.873 Base-Backbone interact. energy: -1.818 local terms energy: -369.503565 where: bonds (distance) C4'-P energy: -63.690 bonds (distance) P-C4' energy: -68.485 flat angles C4'-P-C4' energy: -72.810 flat angles P-C4'-P energy: -52.149 tors. eta vs tors. theta energy: -112.370 Dist. restrs. and SS energy: 0.711 (S_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: 408 Temperature: 1.200000 Total energy: -1206.659051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.659051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.749710 (E_RNA) where: Base-Base interactions energy: -864.800 where: short stacking energy: -367.523 Base-Backbone interact. energy: -1.373 local terms energy: -341.577103 where: bonds (distance) C4'-P energy: -55.222 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -78.941 flat angles P-C4'-P energy: -49.181 tors. eta vs tors. theta energy: -105.717 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1159.509090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.509090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.649124 (E_RNA) where: Base-Base interactions energy: -824.997 where: short stacking energy: -336.973 Base-Backbone interact. energy: -1.442 local terms energy: -334.209607 where: bonds (distance) C4'-P energy: -55.855 bonds (distance) P-C4' energy: -65.427 flat angles C4'-P-C4' energy: -70.861 flat angles P-C4'-P energy: -45.756 tors. eta vs tors. theta energy: -96.310 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1022.450994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.450994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.507315 (E_RNA) where: Base-Base interactions energy: -724.084 where: short stacking energy: -295.020 Base-Backbone interact. energy: -1.718 local terms energy: -307.705619 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -59.457 flat angles C4'-P-C4' energy: -69.718 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -91.287 Dist. restrs. and SS energy: 11.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -955.164877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.164877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.871400 (E_RNA) where: Base-Base interactions energy: -694.877 where: short stacking energy: -288.576 Base-Backbone interact. energy: -0.060 local terms energy: -265.934613 where: bonds (distance) C4'-P energy: -60.570 bonds (distance) P-C4' energy: -56.576 flat angles C4'-P-C4' energy: -58.080 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -63.955 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1438.227992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.227992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.520633 (E_RNA) where: Base-Base interactions energy: -1015.922 where: short stacking energy: -436.215 Base-Backbone interact. energy: -1.021 local terms energy: -421.577638 where: bonds (distance) C4'-P energy: -66.980 bonds (distance) P-C4' energy: -79.578 flat angles C4'-P-C4' energy: -89.858 flat angles P-C4'-P energy: -64.194 tors. eta vs tors. theta energy: -120.967 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. 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: -1413.461789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.461789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.633722 (E_RNA) where: Base-Base interactions energy: -998.558 where: short stacking energy: -434.624 Base-Backbone interact. energy: 1.488 local terms energy: -416.563648 where: bonds (distance) C4'-P energy: -65.013 bonds (distance) P-C4' energy: -79.196 flat angles C4'-P-C4' energy: -83.574 flat angles P-C4'-P energy: -60.191 tors. eta vs tors. theta energy: -128.590 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1394.698691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.698691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.262731 (E_RNA) where: Base-Base interactions energy: -1012.613 where: short stacking energy: -404.402 Base-Backbone interact. energy: -1.346 local terms energy: -381.303806 where: bonds (distance) C4'-P energy: -57.295 bonds (distance) P-C4' energy: -81.730 flat angles C4'-P-C4' energy: -77.404 flat angles P-C4'-P energy: -51.752 tors. eta vs tors. theta energy: -113.122 Dist. restrs. and SS energy: 0.564 (S_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: 409 Temperature: 1.050000 Total energy: -1329.036902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.036902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.858227 (E_RNA) where: Base-Base interactions energy: -937.305 where: short stacking energy: -404.705 Base-Backbone interact. energy: -1.379 local terms energy: -391.174071 where: bonds (distance) C4'-P energy: -58.128 bonds (distance) P-C4' energy: -68.203 flat angles C4'-P-C4' energy: -79.532 flat angles P-C4'-P energy: -61.539 tors. eta vs tors. theta energy: -123.771 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1268.218647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.218647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.357796 (E_RNA) where: Base-Base interactions energy: -894.688 where: short stacking energy: -391.428 Base-Backbone interact. energy: -0.549 local terms energy: -375.120005 where: bonds (distance) C4'-P energy: -66.425 bonds (distance) P-C4' energy: -73.574 flat angles C4'-P-C4' energy: -82.860 flat angles P-C4'-P energy: -45.411 tors. eta vs tors. theta energy: -106.850 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1265.085044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.085044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.286264 (E_RNA) where: Base-Base interactions energy: -897.468 where: short stacking energy: -385.384 Base-Backbone interact. energy: 1.237 local terms energy: -370.054567 where: bonds (distance) C4'-P energy: -62.180 bonds (distance) P-C4' energy: -63.652 flat angles C4'-P-C4' energy: -74.308 flat angles P-C4'-P energy: -64.305 tors. eta vs tors. theta energy: -105.609 Dist. restrs. and SS energy: 1.201 (S_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: 409 Temperature: 1.200000 Total energy: -1210.778422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.778422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.192551 (E_RNA) where: Base-Base interactions energy: -860.938 where: short stacking energy: -366.784 Base-Backbone interact. energy: 1.108 local terms energy: -351.361955 where: bonds (distance) C4'-P energy: -60.950 bonds (distance) P-C4' energy: -62.455 flat angles C4'-P-C4' energy: -72.411 flat angles P-C4'-P energy: -49.171 tors. eta vs tors. theta energy: -106.376 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1165.542214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.542214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.750137 (E_RNA) where: Base-Base interactions energy: -816.643 where: short stacking energy: -320.384 Base-Backbone interact. energy: -1.184 local terms energy: -347.922431 where: bonds (distance) C4'-P energy: -59.745 bonds (distance) P-C4' energy: -68.507 flat angles C4'-P-C4' energy: -80.850 flat angles P-C4'-P energy: -54.402 tors. eta vs tors. theta energy: -84.418 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1007.167012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.167012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.728872 (E_RNA) where: Base-Base interactions energy: -694.309 where: short stacking energy: -295.075 Base-Backbone interact. energy: -1.035 local terms energy: -316.385057 where: bonds (distance) C4'-P energy: -60.886 bonds (distance) P-C4' energy: -56.607 flat angles C4'-P-C4' energy: -72.290 flat angles P-C4'-P energy: -50.338 tors. eta vs tors. theta energy: -76.265 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -942.870486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.870486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.296642 (E_RNA) where: Base-Base interactions energy: -661.531 where: short stacking energy: -250.550 Base-Backbone interact. energy: 0.736 local terms energy: -286.502460 where: bonds (distance) C4'-P energy: -64.373 bonds (distance) P-C4' energy: -62.720 flat angles C4'-P-C4' energy: -66.495 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -60.304 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1457.109395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.109395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.350028 (E_RNA) where: Base-Base interactions energy: -1015.360 where: short stacking energy: -439.864 Base-Backbone interact. energy: -1.127 local terms energy: -440.863216 where: bonds (distance) C4'-P energy: -74.292 bonds (distance) P-C4' energy: -75.173 flat angles C4'-P-C4' energy: -96.860 flat angles P-C4'-P energy: -67.594 tors. eta vs tors. theta energy: -126.944 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. 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: -1409.065323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.065323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.672703 (E_RNA) where: Base-Base interactions energy: -980.251 where: short stacking energy: -419.520 Base-Backbone interact. energy: -2.254 local terms energy: -427.167831 where: bonds (distance) C4'-P energy: -70.099 bonds (distance) P-C4' energy: -79.574 flat angles C4'-P-C4' energy: -92.765 flat angles P-C4'-P energy: -62.658 tors. eta vs tors. theta energy: -122.072 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1371.708180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.708180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.450776 (E_RNA) where: Base-Base interactions energy: -980.727 where: short stacking energy: -404.556 Base-Backbone interact. energy: -2.992 local terms energy: -388.732155 where: bonds (distance) C4'-P energy: -61.134 bonds (distance) P-C4' energy: -68.796 flat angles C4'-P-C4' energy: -77.309 flat angles P-C4'-P energy: -62.623 tors. eta vs tors. theta energy: -118.869 Dist. restrs. and SS energy: 0.743 (S_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: 410 Temperature: 1.050000 Total energy: -1344.931234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.931234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.465909 (E_RNA) where: Base-Base interactions energy: -938.878 where: short stacking energy: -410.502 Base-Backbone interact. energy: -1.835 local terms energy: -404.753821 where: bonds (distance) C4'-P energy: -73.249 bonds (distance) P-C4' energy: -80.356 flat angles C4'-P-C4' energy: -80.588 flat angles P-C4'-P energy: -54.013 tors. eta vs tors. theta energy: -116.547 Dist. restrs. and SS energy: 0.535 (S_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: 410 Temperature: 1.100000 Total energy: -1297.671766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.671766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.570973 (E_RNA) where: Base-Base interactions energy: -917.199 where: short stacking energy: -388.045 Base-Backbone interact. energy: -1.166 local terms energy: -380.205389 where: bonds (distance) C4'-P energy: -76.642 bonds (distance) P-C4' energy: -71.535 flat angles C4'-P-C4' energy: -77.599 flat angles P-C4'-P energy: -50.271 tors. eta vs tors. theta energy: -104.159 Dist. restrs. and SS energy: 0.899 (S_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: 410 Temperature: 1.150000 Total energy: -1292.329784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.329784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.500423 (E_RNA) where: Base-Base interactions energy: -910.609 where: short stacking energy: -373.755 Base-Backbone interact. energy: -1.991 local terms energy: -380.900658 where: bonds (distance) C4'-P energy: -69.298 bonds (distance) P-C4' energy: -76.471 flat angles C4'-P-C4' energy: -72.795 flat angles P-C4'-P energy: -58.300 tors. eta vs tors. theta energy: -104.037 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1171.222989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.222989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.389689 (E_RNA) where: Base-Base interactions energy: -841.742 where: short stacking energy: -346.806 Base-Backbone interact. energy: 0.157 local terms energy: -330.805420 where: bonds (distance) C4'-P energy: -60.930 bonds (distance) P-C4' energy: -53.719 flat angles C4'-P-C4' energy: -73.279 flat angles P-C4'-P energy: -44.893 tors. eta vs tors. theta energy: -97.985 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1172.352503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.352503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.507645 (E_RNA) where: Base-Base interactions energy: -826.500 where: short stacking energy: -346.484 Base-Backbone interact. energy: -1.688 local terms energy: -345.319718 where: bonds (distance) C4'-P energy: -66.781 bonds (distance) P-C4' energy: -67.549 flat angles C4'-P-C4' energy: -75.465 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -99.371 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -965.612143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.612143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.160045 (E_RNA) where: Base-Base interactions energy: -682.133 where: short stacking energy: -272.898 Base-Backbone interact. energy: -1.395 local terms energy: -284.632074 where: bonds (distance) C4'-P energy: -57.074 bonds (distance) P-C4' energy: -69.208 flat angles C4'-P-C4' energy: -68.385 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -64.626 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -956.675070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.675070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.114795 (E_RNA) where: Base-Base interactions energy: -681.107 where: short stacking energy: -300.860 Base-Backbone interact. energy: -1.436 local terms energy: -280.572265 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -59.155 flat angles C4'-P-C4' energy: -56.968 flat angles P-C4'-P energy: -40.472 tors. eta vs tors. theta energy: -77.297 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1434.250173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.250173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.480726 (E_RNA) where: Base-Base interactions energy: -1001.830 where: short stacking energy: -423.942 Base-Backbone interact. energy: -1.811 local terms energy: -430.840061 where: bonds (distance) C4'-P energy: -72.709 bonds (distance) P-C4' energy: -80.836 flat angles C4'-P-C4' energy: -91.116 flat angles P-C4'-P energy: -61.758 tors. eta vs tors. theta energy: -124.422 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. 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: -1411.674786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.674786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.392056 (E_RNA) where: Base-Base interactions energy: -978.743 where: short stacking energy: -422.604 Base-Backbone interact. energy: -2.286 local terms energy: -431.363096 where: bonds (distance) C4'-P energy: -72.967 bonds (distance) P-C4' energy: -77.459 flat angles C4'-P-C4' energy: -88.800 flat angles P-C4'-P energy: -60.384 tors. eta vs tors. theta energy: -131.753 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1370.634776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.634776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.491572 (E_RNA) where: Base-Base interactions energy: -948.658 where: short stacking energy: -417.630 Base-Backbone interact. energy: -2.258 local terms energy: -420.575321 where: bonds (distance) C4'-P energy: -71.930 bonds (distance) P-C4' energy: -80.400 flat angles C4'-P-C4' energy: -84.362 flat angles P-C4'-P energy: -60.138 tors. eta vs tors. theta energy: -123.744 Dist. restrs. and SS energy: 0.857 (S_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: 411 Temperature: 1.050000 Total energy: -1347.615563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.615563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.992776 (E_RNA) where: Base-Base interactions energy: -946.684 where: short stacking energy: -393.848 Base-Backbone interact. energy: 1.856 local terms energy: -403.165417 where: bonds (distance) C4'-P energy: -74.787 bonds (distance) P-C4' energy: -64.530 flat angles C4'-P-C4' energy: -84.916 flat angles P-C4'-P energy: -61.785 tors. eta vs tors. theta energy: -117.147 Dist. restrs. and SS energy: 0.377 (S_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: 411 Temperature: 1.100000 Total energy: -1321.865952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.865952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.717870 (E_RNA) where: Base-Base interactions energy: -949.996 where: short stacking energy: -404.558 Base-Backbone interact. energy: -0.453 local terms energy: -372.269380 where: bonds (distance) C4'-P energy: -53.524 bonds (distance) P-C4' energy: -71.583 flat angles C4'-P-C4' energy: -81.543 flat angles P-C4'-P energy: -50.475 tors. eta vs tors. theta energy: -115.144 Dist. restrs. and SS energy: 0.852 (S_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: 411 Temperature: 1.150000 Total energy: -1285.857120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.857120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.661689 (E_RNA) where: Base-Base interactions energy: -928.881 where: short stacking energy: -382.780 Base-Backbone interact. energy: 2.345 local terms energy: -360.125813 where: bonds (distance) C4'-P energy: -66.584 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -78.077 flat angles P-C4'-P energy: -49.658 tors. eta vs tors. theta energy: -111.868 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1174.317457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.317457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.836943 (E_RNA) where: Base-Base interactions energy: -838.048 where: short stacking energy: -338.831 Base-Backbone interact. energy: -4.728 local terms energy: -332.060813 where: bonds (distance) C4'-P energy: -58.461 bonds (distance) P-C4' energy: -66.011 flat angles C4'-P-C4' energy: -77.744 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -92.227 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1175.396633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.396633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.831258 (E_RNA) where: Base-Base interactions energy: -848.697 where: short stacking energy: -355.682 Base-Backbone interact. energy: 4.616 local terms energy: -333.750623 where: bonds (distance) C4'-P energy: -59.405 bonds (distance) P-C4' energy: -59.436 flat angles C4'-P-C4' energy: -73.741 flat angles P-C4'-P energy: -44.255 tors. eta vs tors. theta energy: -96.913 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -922.333917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.333917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.648310 (E_RNA) where: Base-Base interactions energy: -677.787 where: short stacking energy: -274.297 Base-Backbone interact. energy: 3.273 local terms energy: -257.133881 where: bonds (distance) C4'-P energy: -54.611 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -62.204 Dist. restrs. and SS energy: 9.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -968.019523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.019523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.936484 (E_RNA) where: Base-Base interactions energy: -687.331 where: short stacking energy: -278.497 Base-Backbone interact. energy: -1.746 local terms energy: -292.860440 where: bonds (distance) C4'-P energy: -69.279 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -64.214 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -66.368 Dist. restrs. and SS energy: 13.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1449.213435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.213435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.437902 (E_RNA) where: Base-Base interactions energy: -1010.413 where: short stacking energy: -424.982 Base-Backbone interact. energy: -2.165 local terms energy: -436.859926 where: bonds (distance) C4'-P energy: -66.549 bonds (distance) P-C4' energy: -83.128 flat angles C4'-P-C4' energy: -91.884 flat angles P-C4'-P energy: -63.818 tors. eta vs tors. theta energy: -131.480 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1431.487834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.487834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.786889 (E_RNA) where: Base-Base interactions energy: -1010.770 where: short stacking energy: -425.631 Base-Backbone interact. energy: -0.264 local terms energy: -420.752524 where: bonds (distance) C4'-P energy: -75.567 bonds (distance) P-C4' energy: -79.920 flat angles C4'-P-C4' energy: -83.590 flat angles P-C4'-P energy: -59.426 tors. eta vs tors. theta energy: -122.250 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1374.920670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.920670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.749153 (E_RNA) where: Base-Base interactions energy: -963.379 where: short stacking energy: -415.631 Base-Backbone interact. energy: -0.149 local terms energy: -412.222017 where: bonds (distance) C4'-P energy: -75.071 bonds (distance) P-C4' energy: -75.202 flat angles C4'-P-C4' energy: -80.468 flat angles P-C4'-P energy: -63.504 tors. eta vs tors. theta energy: -117.977 Dist. restrs. and SS energy: 0.828 (S_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: 412 Temperature: 1.050000 Total energy: -1358.228947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.228947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.948776 (E_RNA) where: Base-Base interactions energy: -962.843 where: short stacking energy: -411.944 Base-Backbone interact. energy: -1.608 local terms energy: -394.498083 where: bonds (distance) C4'-P energy: -74.429 bonds (distance) P-C4' energy: -70.886 flat angles C4'-P-C4' energy: -75.270 flat angles P-C4'-P energy: -50.009 tors. eta vs tors. theta energy: -123.904 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1288.771578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.771578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.527441 (E_RNA) where: Base-Base interactions energy: -903.388 where: short stacking energy: -371.265 Base-Backbone interact. energy: -1.008 local terms energy: -385.131520 where: bonds (distance) C4'-P energy: -66.255 bonds (distance) P-C4' energy: -74.861 flat angles C4'-P-C4' energy: -83.635 flat angles P-C4'-P energy: -59.827 tors. eta vs tors. theta energy: -100.553 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1233.415678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.415678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.094684 (E_RNA) where: Base-Base interactions energy: -880.644 where: short stacking energy: -368.231 Base-Backbone interact. energy: -0.328 local terms energy: -353.122490 where: bonds (distance) C4'-P energy: -63.531 bonds (distance) P-C4' energy: -58.239 flat angles C4'-P-C4' energy: -77.374 flat angles P-C4'-P energy: -50.202 tors. eta vs tors. theta energy: -103.778 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1168.811266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.811266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.943428 (E_RNA) where: Base-Base interactions energy: -835.203 where: short stacking energy: -347.803 Base-Backbone interact. energy: -1.278 local terms energy: -335.462625 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -57.801 flat angles C4'-P-C4' energy: -73.025 flat angles P-C4'-P energy: -48.990 tors. eta vs tors. theta energy: -101.319 Dist. restrs. and SS energy: 3.132 (S_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: 412 Temperature: 1.250000 Total energy: -1202.171454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.171454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.772304 (E_RNA) where: Base-Base interactions energy: -864.316 where: short stacking energy: -369.721 Base-Backbone interact. energy: 2.208 local terms energy: -340.664000 where: bonds (distance) C4'-P energy: -59.169 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -78.331 flat angles P-C4'-P energy: -46.818 tors. eta vs tors. theta energy: -107.230 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1034.650174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.650174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.909414 (E_RNA) where: Base-Base interactions energy: -731.118 where: short stacking energy: -299.946 Base-Backbone interact. energy: 1.446 local terms energy: -310.237763 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -67.500 flat angles C4'-P-C4' energy: -72.063 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -89.308 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -918.898661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.898661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.011348 (E_RNA) where: Base-Base interactions energy: -673.759 where: short stacking energy: -290.316 Base-Backbone interact. energy: -0.476 local terms energy: -249.775505 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -63.069 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1433.708275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.708275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.835707 (E_RNA) where: Base-Base interactions energy: -1000.562 where: short stacking energy: -441.560 Base-Backbone interact. energy: 0.601 local terms energy: -433.874456 where: bonds (distance) C4'-P energy: -67.438 bonds (distance) P-C4' energy: -79.450 flat angles C4'-P-C4' energy: -89.709 flat angles P-C4'-P energy: -61.182 tors. eta vs tors. theta energy: -136.096 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1420.237836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.237836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.384739 (E_RNA) where: Base-Base interactions energy: -1002.135 where: short stacking energy: -420.566 Base-Backbone interact. energy: -2.013 local terms energy: -416.237482 where: bonds (distance) C4'-P energy: -66.306 bonds (distance) P-C4' energy: -75.874 flat angles C4'-P-C4' energy: -94.783 flat angles P-C4'-P energy: -57.979 tors. eta vs tors. theta energy: -121.296 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1364.216607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.216607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.652552 (E_RNA) where: Base-Base interactions energy: -969.278 where: short stacking energy: -414.999 Base-Backbone interact. energy: -0.990 local terms energy: -394.384584 where: bonds (distance) C4'-P energy: -72.260 bonds (distance) P-C4' energy: -64.353 flat angles C4'-P-C4' energy: -73.817 flat angles P-C4'-P energy: -62.196 tors. eta vs tors. theta energy: -121.758 Dist. restrs. and SS energy: 0.436 (S_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: 413 Temperature: 1.050000 Total energy: -1353.856232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.856232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.258095 (E_RNA) where: Base-Base interactions energy: -958.630 where: short stacking energy: -405.193 Base-Backbone interact. energy: -1.115 local terms energy: -394.512789 where: bonds (distance) C4'-P energy: -72.880 bonds (distance) P-C4' energy: -74.044 flat angles C4'-P-C4' energy: -79.991 flat angles P-C4'-P energy: -52.826 tors. eta vs tors. theta energy: -114.772 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1307.849988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.849988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.872545 (E_RNA) where: Base-Base interactions energy: -923.401 where: short stacking energy: -384.614 Base-Backbone interact. energy: -0.148 local terms energy: -385.323552 where: bonds (distance) C4'-P energy: -77.051 bonds (distance) P-C4' energy: -75.291 flat angles C4'-P-C4' energy: -79.928 flat angles P-C4'-P energy: -49.858 tors. eta vs tors. theta energy: -103.196 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1229.718922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.718922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.482873 (E_RNA) where: Base-Base interactions energy: -875.050 where: short stacking energy: -355.402 Base-Backbone interact. energy: -1.189 local terms energy: -354.243806 where: bonds (distance) C4'-P energy: -68.758 bonds (distance) P-C4' energy: -60.478 flat angles C4'-P-C4' energy: -84.166 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -93.738 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. 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: -1174.639802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.639802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.173935 (E_RNA) where: Base-Base interactions energy: -835.689 where: short stacking energy: -340.672 Base-Backbone interact. energy: -1.776 local terms energy: -340.709458 where: bonds (distance) C4'-P energy: -61.437 bonds (distance) P-C4' energy: -60.524 flat angles C4'-P-C4' energy: -84.756 flat angles P-C4'-P energy: -46.505 tors. eta vs tors. theta energy: -87.486 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1117.702985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.702985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.638301 (E_RNA) where: Base-Base interactions energy: -811.352 where: short stacking energy: -321.645 Base-Backbone interact. energy: -1.463 local terms energy: -310.823717 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -54.472 flat angles C4'-P-C4' energy: -75.081 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -90.022 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1148.043711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.043711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.948234 (E_RNA) where: Base-Base interactions energy: -798.175 where: short stacking energy: -336.961 Base-Backbone interact. energy: -1.552 local terms energy: -349.220875 where: bonds (distance) C4'-P energy: -74.275 bonds (distance) P-C4' energy: -66.377 flat angles C4'-P-C4' energy: -66.789 flat angles P-C4'-P energy: -44.521 tors. eta vs tors. theta energy: -97.259 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -876.428522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.428522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.918128 (E_RNA) where: Base-Base interactions energy: -592.509 where: short stacking energy: -237.148 Base-Backbone interact. energy: 0.197 local terms energy: -287.606263 where: bonds (distance) C4'-P energy: -73.681 bonds (distance) P-C4' energy: -58.573 flat angles C4'-P-C4' energy: -71.863 flat angles P-C4'-P energy: -38.640 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1442.798135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.798135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.151751 (E_RNA) where: Base-Base interactions energy: -1011.077 where: short stacking energy: -459.096 Base-Backbone interact. energy: -0.651 local terms energy: -431.423806 where: bonds (distance) C4'-P energy: -70.383 bonds (distance) P-C4' energy: -77.730 flat angles C4'-P-C4' energy: -89.209 flat angles P-C4'-P energy: -65.272 tors. eta vs tors. theta energy: -128.830 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1418.158375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.158375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.763249 (E_RNA) where: Base-Base interactions energy: -1020.071 where: short stacking energy: -438.408 Base-Backbone interact. energy: -1.492 local terms energy: -397.200541 where: bonds (distance) C4'-P energy: -76.040 bonds (distance) P-C4' energy: -63.085 flat angles C4'-P-C4' energy: -86.115 flat angles P-C4'-P energy: -57.790 tors. eta vs tors. theta energy: -114.170 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1370.479864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.479864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.188585 (E_RNA) where: Base-Base interactions energy: -963.021 where: short stacking energy: -427.449 Base-Backbone interact. energy: 0.092 local terms energy: -408.260021 where: bonds (distance) C4'-P energy: -63.019 bonds (distance) P-C4' energy: -73.176 flat angles C4'-P-C4' energy: -87.963 flat angles P-C4'-P energy: -58.074 tors. eta vs tors. theta energy: -126.028 Dist. restrs. and SS energy: 0.709 (S_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: 414 Temperature: 1.050000 Total energy: -1319.850795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.850795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.592097 (E_RNA) where: Base-Base interactions energy: -937.106 where: short stacking energy: -392.118 Base-Backbone interact. energy: -0.380 local terms energy: -383.106393 where: bonds (distance) C4'-P energy: -75.243 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -87.119 flat angles P-C4'-P energy: -55.042 tors. eta vs tors. theta energy: -112.616 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1309.372001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.372001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.964619 (E_RNA) where: Base-Base interactions energy: -939.014 where: short stacking energy: -393.509 Base-Backbone interact. energy: -1.802 local terms energy: -369.147971 where: bonds (distance) C4'-P energy: -56.739 bonds (distance) P-C4' energy: -68.599 flat angles C4'-P-C4' energy: -84.136 flat angles P-C4'-P energy: -44.075 tors. eta vs tors. theta energy: -115.599 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1258.265167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.265167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.426892 (E_RNA) where: Base-Base interactions energy: -882.925 where: short stacking energy: -359.720 Base-Backbone interact. energy: -0.403 local terms energy: -376.099537 where: bonds (distance) C4'-P energy: -72.708 bonds (distance) P-C4' energy: -70.353 flat angles C4'-P-C4' energy: -71.438 flat angles P-C4'-P energy: -48.504 tors. eta vs tors. theta energy: -113.095 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. 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: -1190.595290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.595290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.346502 (E_RNA) where: Base-Base interactions energy: -833.037 where: short stacking energy: -358.553 Base-Backbone interact. energy: 2.183 local terms energy: -360.493357 where: bonds (distance) C4'-P energy: -61.352 bonds (distance) P-C4' energy: -70.379 flat angles C4'-P-C4' energy: -82.173 flat angles P-C4'-P energy: -49.920 tors. eta vs tors. theta energy: -96.670 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1082.439028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.439028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.387126 (E_RNA) where: Base-Base interactions energy: -754.940 where: short stacking energy: -303.724 Base-Backbone interact. energy: -1.529 local terms energy: -334.918247 where: bonds (distance) C4'-P energy: -56.007 bonds (distance) P-C4' energy: -72.293 flat angles C4'-P-C4' energy: -74.149 flat angles P-C4'-P energy: -44.387 tors. eta vs tors. theta energy: -88.081 Dist. restrs. and SS energy: 8.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1082.885620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.885620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.558372 (E_RNA) where: Base-Base interactions energy: -769.686 where: short stacking energy: -305.243 Base-Backbone interact. energy: -0.248 local terms energy: -313.624114 where: bonds (distance) C4'-P energy: -66.963 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -62.843 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -89.649 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -894.318695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.318695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.489036 (E_RNA) where: Base-Base interactions energy: -606.837 where: short stacking energy: -251.054 Base-Backbone interact. energy: 1.663 local terms energy: -294.315514 where: bonds (distance) C4'-P energy: -61.975 bonds (distance) P-C4' energy: -55.524 flat angles C4'-P-C4' energy: -70.656 flat angles P-C4'-P energy: -42.056 tors. eta vs tors. theta energy: -64.104 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1433.053228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.053228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.199073 (E_RNA) where: Base-Base interactions energy: -1015.051 where: short stacking energy: -433.075 Base-Backbone interact. energy: 0.088 local terms energy: -418.236353 where: bonds (distance) C4'-P energy: -74.642 bonds (distance) P-C4' energy: -77.510 flat angles C4'-P-C4' energy: -83.714 flat angles P-C4'-P energy: -51.185 tors. eta vs tors. theta energy: -131.184 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1409.879990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.879990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.545241 (E_RNA) where: Base-Base interactions energy: -1007.803 where: short stacking energy: -421.903 Base-Backbone interact. energy: -0.869 local terms energy: -401.873908 where: bonds (distance) C4'-P energy: -68.268 bonds (distance) P-C4' energy: -71.902 flat angles C4'-P-C4' energy: -84.640 flat angles P-C4'-P energy: -62.214 tors. eta vs tors. theta energy: -114.849 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1365.424007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.424007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.041985 (E_RNA) where: Base-Base interactions energy: -974.017 where: short stacking energy: -423.615 Base-Backbone interact. energy: -0.998 local terms energy: -391.027333 where: bonds (distance) C4'-P energy: -62.881 bonds (distance) P-C4' energy: -62.267 flat angles C4'-P-C4' energy: -90.089 flat angles P-C4'-P energy: -49.513 tors. eta vs tors. theta energy: -126.277 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1350.773196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.773196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.355346 (E_RNA) where: Base-Base interactions energy: -971.232 where: short stacking energy: -418.595 Base-Backbone interact. energy: -1.864 local terms energy: -378.259240 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -71.459 flat angles C4'-P-C4' energy: -81.605 flat angles P-C4'-P energy: -56.710 tors. eta vs tors. theta energy: -117.823 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1300.006812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.006812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.174775 (E_RNA) where: Base-Base interactions energy: -926.032 where: short stacking energy: -367.545 Base-Backbone interact. energy: -0.870 local terms energy: -374.272479 where: bonds (distance) C4'-P energy: -56.727 bonds (distance) P-C4' energy: -67.727 flat angles C4'-P-C4' energy: -76.144 flat angles P-C4'-P energy: -63.776 tors. eta vs tors. theta energy: -109.897 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1247.979750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.979750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.779527 (E_RNA) where: Base-Base interactions energy: -863.198 where: short stacking energy: -366.698 Base-Backbone interact. energy: -2.335 local terms energy: -384.246818 where: bonds (distance) C4'-P energy: -69.222 bonds (distance) P-C4' energy: -76.272 flat angles C4'-P-C4' energy: -77.022 flat angles P-C4'-P energy: -54.872 tors. eta vs tors. theta energy: -106.860 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1163.393541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.393541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.264505 (E_RNA) where: Base-Base interactions energy: -828.389 where: short stacking energy: -316.589 Base-Backbone interact. energy: -1.819 local terms energy: -337.057317 where: bonds (distance) C4'-P energy: -60.928 bonds (distance) P-C4' energy: -70.996 flat angles C4'-P-C4' energy: -65.093 flat angles P-C4'-P energy: -46.959 tors. eta vs tors. theta energy: -93.081 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1129.649534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.649534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.254236 (E_RNA) where: Base-Base interactions energy: -798.551 where: short stacking energy: -336.245 Base-Backbone interact. energy: -1.209 local terms energy: -337.493388 where: bonds (distance) C4'-P energy: -55.215 bonds (distance) P-C4' energy: -61.922 flat angles C4'-P-C4' energy: -75.655 flat angles P-C4'-P energy: -50.424 tors. eta vs tors. theta energy: -94.278 Dist. restrs. and SS energy: 7.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1093.251711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.251711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.748863 (E_RNA) where: Base-Base interactions energy: -767.719 where: short stacking energy: -322.089 Base-Backbone interact. energy: -2.507 local terms energy: -324.523313 where: bonds (distance) C4'-P energy: -62.683 bonds (distance) P-C4' energy: -63.045 flat angles C4'-P-C4' energy: -76.715 flat angles P-C4'-P energy: -39.812 tors. eta vs tors. theta energy: -82.268 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -895.081263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.081263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.107554 (E_RNA) where: Base-Base interactions energy: -629.626 where: short stacking energy: -244.921 Base-Backbone interact. energy: 0.676 local terms energy: -268.157538 where: bonds (distance) C4'-P energy: -54.311 bonds (distance) P-C4' energy: -56.638 flat angles C4'-P-C4' energy: -59.662 flat angles P-C4'-P energy: -44.653 tors. eta vs tors. theta energy: -52.894 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1440.408724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.408724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.117976 (E_RNA) where: Base-Base interactions energy: -1004.871 where: short stacking energy: -444.702 Base-Backbone interact. energy: -1.091 local terms energy: -435.155856 where: bonds (distance) C4'-P energy: -72.744 bonds (distance) P-C4' energy: -77.884 flat angles C4'-P-C4' energy: -90.486 flat angles P-C4'-P energy: -66.776 tors. eta vs tors. theta energy: -127.267 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1431.930347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.930347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.422814 (E_RNA) where: Base-Base interactions energy: -1023.117 where: short stacking energy: -433.411 Base-Backbone interact. energy: -1.683 local terms energy: -407.622847 where: bonds (distance) C4'-P energy: -76.436 bonds (distance) P-C4' energy: -79.662 flat angles C4'-P-C4' energy: -80.492 flat angles P-C4'-P energy: -53.847 tors. eta vs tors. theta energy: -117.186 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1388.109157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.109157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.901184 (E_RNA) where: Base-Base interactions energy: -972.460 where: short stacking energy: -421.529 Base-Backbone interact. energy: -1.178 local terms energy: -415.263406 where: bonds (distance) C4'-P energy: -76.355 bonds (distance) P-C4' energy: -74.460 flat angles C4'-P-C4' energy: -84.326 flat angles P-C4'-P energy: -53.899 tors. eta vs tors. theta energy: -126.224 Dist. restrs. and SS energy: 0.792 (S_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: 416 Temperature: 1.050000 Total energy: -1361.791080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.791080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.252924 (E_RNA) where: Base-Base interactions energy: -961.875 where: short stacking energy: -414.656 Base-Backbone interact. energy: -2.414 local terms energy: -397.963564 where: bonds (distance) C4'-P energy: -59.334 bonds (distance) P-C4' energy: -70.557 flat angles C4'-P-C4' energy: -83.568 flat angles P-C4'-P energy: -59.087 tors. eta vs tors. theta energy: -125.417 Dist. restrs. and SS energy: 0.462 (S_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: -1274.211857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.211857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.553176 (E_RNA) where: Base-Base interactions energy: -890.921 where: short stacking energy: -376.634 Base-Backbone interact. energy: -1.196 local terms energy: -384.436182 where: bonds (distance) C4'-P energy: -64.594 bonds (distance) P-C4' energy: -73.328 flat angles C4'-P-C4' energy: -77.751 flat angles P-C4'-P energy: -61.390 tors. eta vs tors. theta energy: -107.373 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1242.064174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.064174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.936986 (E_RNA) where: Base-Base interactions energy: -882.777 where: short stacking energy: -359.923 Base-Backbone interact. energy: -1.839 local terms energy: -358.321052 where: bonds (distance) C4'-P energy: -64.393 bonds (distance) P-C4' energy: -63.796 flat angles C4'-P-C4' energy: -83.833 flat angles P-C4'-P energy: -51.100 tors. eta vs tors. theta energy: -95.199 Dist. restrs. and SS energy: 0.873 (S_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: 416 Temperature: 1.200000 Total energy: -1169.005041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.005041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.607355 (E_RNA) where: Base-Base interactions energy: -847.374 where: short stacking energy: -356.082 Base-Backbone interact. energy: -0.006 local terms energy: -327.227696 where: bonds (distance) C4'-P energy: -56.392 bonds (distance) P-C4' energy: -53.479 flat angles C4'-P-C4' energy: -70.014 flat angles P-C4'-P energy: -49.514 tors. eta vs tors. theta energy: -97.828 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1123.156620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.156620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.982769 (E_RNA) where: Base-Base interactions energy: -786.565 where: short stacking energy: -326.120 Base-Backbone interact. energy: -0.621 local terms energy: -337.797207 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -78.905 flat angles C4'-P-C4' energy: -79.936 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -96.112 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1103.656622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.656622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.682877 (E_RNA) where: Base-Base interactions energy: -783.427 where: short stacking energy: -325.920 Base-Backbone interact. energy: -1.148 local terms energy: -320.107796 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -63.865 flat angles C4'-P-C4' energy: -72.354 flat angles P-C4'-P energy: -45.918 tors. eta vs tors. theta energy: -82.531 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -906.990963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.990963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.467266 (E_RNA) where: Base-Base interactions energy: -633.585 where: short stacking energy: -263.281 Base-Backbone interact. energy: -1.686 local terms energy: -276.196779 where: bonds (distance) C4'-P energy: -63.183 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -66.056 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -60.360 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1440.096176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.096176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.254092 (E_RNA) where: Base-Base interactions energy: -1012.858 where: short stacking energy: -442.051 Base-Backbone interact. energy: -0.733 local terms energy: -426.663178 where: bonds (distance) C4'-P energy: -78.815 bonds (distance) P-C4' energy: -68.929 flat angles C4'-P-C4' energy: -92.836 flat angles P-C4'-P energy: -53.974 tors. eta vs tors. theta energy: -132.109 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1437.056869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.056869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.119340 (E_RNA) where: Base-Base interactions energy: -1025.686 where: short stacking energy: -429.248 Base-Backbone interact. energy: -1.827 local terms energy: -409.605854 where: bonds (distance) C4'-P energy: -71.997 bonds (distance) P-C4' energy: -74.998 flat angles C4'-P-C4' energy: -84.872 flat angles P-C4'-P energy: -61.194 tors. eta vs tors. theta energy: -116.545 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1403.972364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.972364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.644773 (E_RNA) where: Base-Base interactions energy: -988.680 where: short stacking energy: -422.381 Base-Backbone interact. energy: -0.654 local terms energy: -415.310186 where: bonds (distance) C4'-P energy: -68.488 bonds (distance) P-C4' energy: -70.735 flat angles C4'-P-C4' energy: -86.432 flat angles P-C4'-P energy: -63.324 tors. eta vs tors. theta energy: -126.331 Dist. restrs. and SS energy: 0.672 (S_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: 417 Temperature: 1.050000 Total energy: -1374.745029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.745029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.307956 (E_RNA) where: Base-Base interactions energy: -958.765 where: short stacking energy: -415.545 Base-Backbone interact. energy: -3.932 local terms energy: -412.610517 where: bonds (distance) C4'-P energy: -66.725 bonds (distance) P-C4' energy: -75.689 flat angles C4'-P-C4' energy: -84.880 flat angles P-C4'-P energy: -58.086 tors. eta vs tors. theta energy: -127.230 Dist. restrs. and SS energy: 0.563 (S_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: 417 Temperature: 1.100000 Total energy: -1260.725084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.725084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.210172 (E_RNA) where: Base-Base interactions energy: -883.696 where: short stacking energy: -373.926 Base-Backbone interact. energy: 2.470 local terms energy: -380.985124 where: bonds (distance) C4'-P energy: -72.336 bonds (distance) P-C4' energy: -69.496 flat angles C4'-P-C4' energy: -72.004 flat angles P-C4'-P energy: -53.941 tors. eta vs tors. theta energy: -113.207 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. 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: -1229.703038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.703038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.638470 (E_RNA) where: Base-Base interactions energy: -875.208 where: short stacking energy: -371.253 Base-Backbone interact. energy: -0.405 local terms energy: -355.025515 where: bonds (distance) C4'-P energy: -67.153 bonds (distance) P-C4' energy: -56.410 flat angles C4'-P-C4' energy: -81.004 flat angles P-C4'-P energy: -47.591 tors. eta vs tors. theta energy: -102.867 Dist. restrs. and SS energy: 0.935 (S_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: 417 Temperature: 1.200000 Total energy: -1138.304176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.304176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.261844 (E_RNA) where: Base-Base interactions energy: -810.985 where: short stacking energy: -343.793 Base-Backbone interact. energy: -1.316 local terms energy: -331.960672 where: bonds (distance) C4'-P energy: -61.478 bonds (distance) P-C4' energy: -66.678 flat angles C4'-P-C4' energy: -74.089 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -92.167 Dist. restrs. and SS energy: 5.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1165.724716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.724716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.158773 (E_RNA) where: Base-Base interactions energy: -827.963 where: short stacking energy: -359.499 Base-Backbone interact. energy: -1.923 local terms energy: -341.272768 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -63.079 flat angles C4'-P-C4' energy: -79.842 flat angles P-C4'-P energy: -53.234 tors. eta vs tors. theta energy: -99.841 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1100.605902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.605902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.282438 (E_RNA) where: Base-Base interactions energy: -789.558 where: short stacking energy: -317.800 Base-Backbone interact. energy: -1.918 local terms energy: -311.806292 where: bonds (distance) C4'-P energy: -52.417 bonds (distance) P-C4' energy: -63.630 flat angles C4'-P-C4' energy: -65.883 flat angles P-C4'-P energy: -46.285 tors. eta vs tors. theta energy: -83.591 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -911.389205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.389205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.090909 (E_RNA) where: Base-Base interactions energy: -641.567 where: short stacking energy: -254.755 Base-Backbone interact. energy: -1.077 local terms energy: -280.446695 where: bonds (distance) C4'-P energy: -57.534 bonds (distance) P-C4' energy: -70.254 flat angles C4'-P-C4' energy: -55.676 flat angles P-C4'-P energy: -43.536 tors. eta vs tors. theta energy: -53.447 Dist. restrs. and SS energy: 11.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1428.780663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.780663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.206521 (E_RNA) where: Base-Base interactions energy: -1003.518 where: short stacking energy: -447.055 Base-Backbone interact. energy: -1.474 local terms energy: -424.214497 where: bonds (distance) C4'-P energy: -69.814 bonds (distance) P-C4' energy: -75.397 flat angles C4'-P-C4' energy: -95.264 flat angles P-C4'-P energy: -60.458 tors. eta vs tors. theta energy: -123.281 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1435.255049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.255049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.560503 (E_RNA) where: Base-Base interactions energy: -1007.300 where: short stacking energy: -435.367 Base-Backbone interact. energy: 0.651 local terms energy: -428.911750 where: bonds (distance) C4'-P energy: -71.383 bonds (distance) P-C4' energy: -69.756 flat angles C4'-P-C4' energy: -93.345 flat angles P-C4'-P energy: -69.210 tors. eta vs tors. theta energy: -125.218 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1388.964724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.964724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.862858 (E_RNA) where: Base-Base interactions energy: -989.471 where: short stacking energy: -433.703 Base-Backbone interact. energy: -0.429 local terms energy: -399.962819 where: bonds (distance) C4'-P energy: -65.664 bonds (distance) P-C4' energy: -67.634 flat angles C4'-P-C4' energy: -86.919 flat angles P-C4'-P energy: -55.913 tors. eta vs tors. theta energy: -123.833 Dist. restrs. and SS energy: 0.898 (S_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: 418 Temperature: 1.050000 Total energy: -1375.211395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.211395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.472049 (E_RNA) where: Base-Base interactions energy: -978.201 where: short stacking energy: -429.829 Base-Backbone interact. energy: -2.455 local terms energy: -395.816102 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -59.897 flat angles C4'-P-C4' energy: -90.687 flat angles P-C4'-P energy: -61.675 tors. eta vs tors. theta energy: -128.719 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1265.697995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.697995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.260362 (E_RNA) where: Base-Base interactions energy: -881.847 where: short stacking energy: -358.132 Base-Backbone interact. energy: -1.131 local terms energy: -383.283058 where: bonds (distance) C4'-P energy: -68.313 bonds (distance) P-C4' energy: -73.017 flat angles C4'-P-C4' energy: -73.928 flat angles P-C4'-P energy: -59.988 tors. eta vs tors. theta energy: -108.036 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. 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: -1231.724838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.724838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.598506 (E_RNA) where: Base-Base interactions energy: -861.363 where: short stacking energy: -363.690 Base-Backbone interact. energy: -0.783 local terms energy: -370.451835 where: bonds (distance) C4'-P energy: -59.832 bonds (distance) P-C4' energy: -71.068 flat angles C4'-P-C4' energy: -76.177 flat angles P-C4'-P energy: -60.981 tors. eta vs tors. theta energy: -102.394 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. 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: -1176.213130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.213130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.288972 (E_RNA) where: Base-Base interactions energy: -828.461 where: short stacking energy: -342.618 Base-Backbone interact. energy: 0.506 local terms energy: -351.334354 where: bonds (distance) C4'-P energy: -64.593 bonds (distance) P-C4' energy: -68.209 flat angles C4'-P-C4' energy: -78.554 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -97.358 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1143.120411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.120411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.241763 (E_RNA) where: Base-Base interactions energy: -799.827 where: short stacking energy: -327.077 Base-Backbone interact. energy: -0.776 local terms energy: -352.638452 where: bonds (distance) C4'-P energy: -70.239 bonds (distance) P-C4' energy: -64.303 flat angles C4'-P-C4' energy: -69.221 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -107.419 Dist. restrs. and SS energy: 10.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1084.538910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.538910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.529848 (E_RNA) where: Base-Base interactions energy: -776.786 where: short stacking energy: -337.319 Base-Backbone interact. energy: -0.212 local terms energy: -314.530999 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -63.340 flat angles C4'-P-C4' energy: -65.472 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -100.719 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -907.715441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.715441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.977879 (E_RNA) where: Base-Base interactions energy: -645.052 where: short stacking energy: -246.946 Base-Backbone interact. energy: -1.149 local terms energy: -263.776504 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -70.806 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -53.284 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1429.265467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.265467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.425725 (E_RNA) where: Base-Base interactions energy: -1008.712 where: short stacking energy: -438.478 Base-Backbone interact. energy: -1.692 local terms energy: -419.022059 where: bonds (distance) C4'-P energy: -74.300 bonds (distance) P-C4' energy: -78.719 flat angles C4'-P-C4' energy: -89.263 flat angles P-C4'-P energy: -54.552 tors. eta vs tors. theta energy: -122.188 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1427.608675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.608675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.332627 (E_RNA) where: Base-Base interactions energy: -990.340 where: short stacking energy: -420.587 Base-Backbone interact. energy: -1.595 local terms energy: -436.397371 where: bonds (distance) C4'-P energy: -82.035 bonds (distance) P-C4' energy: -78.025 flat angles C4'-P-C4' energy: -91.199 flat angles P-C4'-P energy: -65.791 tors. eta vs tors. theta energy: -119.347 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1388.295453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.295453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.028086 (E_RNA) where: Base-Base interactions energy: -968.019 where: short stacking energy: -408.819 Base-Backbone interact. energy: -0.159 local terms energy: -420.850464 where: bonds (distance) C4'-P energy: -73.757 bonds (distance) P-C4' energy: -75.962 flat angles C4'-P-C4' energy: -80.269 flat angles P-C4'-P energy: -62.635 tors. eta vs tors. theta energy: -128.227 Dist. restrs. and SS energy: 0.733 (S_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: 419 Temperature: 1.050000 Total energy: -1375.002292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.002292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.878636 (E_RNA) where: Base-Base interactions energy: -988.927 where: short stacking energy: -434.190 Base-Backbone interact. energy: 0.774 local terms energy: -387.726479 where: bonds (distance) C4'-P energy: -65.831 bonds (distance) P-C4' energy: -67.062 flat angles C4'-P-C4' energy: -75.244 flat angles P-C4'-P energy: -55.354 tors. eta vs tors. theta energy: -124.235 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1289.886804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.886804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.290159 (E_RNA) where: Base-Base interactions energy: -913.662 where: short stacking energy: -401.581 Base-Backbone interact. energy: -1.720 local terms energy: -374.908228 where: bonds (distance) C4'-P energy: -59.144 bonds (distance) P-C4' energy: -63.466 flat angles C4'-P-C4' energy: -84.967 flat angles P-C4'-P energy: -49.809 tors. eta vs tors. theta energy: -117.522 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. 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: -1236.397057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.397057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.376329 (E_RNA) where: Base-Base interactions energy: -886.779 where: short stacking energy: -360.215 Base-Backbone interact. energy: -1.726 local terms energy: -348.871131 where: bonds (distance) C4'-P energy: -64.531 bonds (distance) P-C4' energy: -63.268 flat angles C4'-P-C4' energy: -65.222 flat angles P-C4'-P energy: -55.055 tors. eta vs tors. theta energy: -100.796 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. 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: -1184.778874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.778874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.036184 (E_RNA) where: Base-Base interactions energy: -833.242 where: short stacking energy: -349.653 Base-Backbone interact. energy: -0.996 local terms energy: -352.797236 where: bonds (distance) C4'-P energy: -65.700 bonds (distance) P-C4' energy: -62.386 flat angles C4'-P-C4' energy: -85.273 flat angles P-C4'-P energy: -42.679 tors. eta vs tors. theta energy: -96.759 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1114.936347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.936347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.386359 (E_RNA) where: Base-Base interactions energy: -792.069 where: short stacking energy: -345.103 Base-Backbone interact. energy: 1.884 local terms energy: -328.202221 where: bonds (distance) C4'-P energy: -56.722 bonds (distance) P-C4' energy: -67.511 flat angles C4'-P-C4' energy: -67.572 flat angles P-C4'-P energy: -46.257 tors. eta vs tors. theta energy: -90.140 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -994.161363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.161363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.701616 (E_RNA) where: Base-Base interactions energy: -697.674 where: short stacking energy: -286.999 Base-Backbone interact. energy: 0.930 local terms energy: -305.957412 where: bonds (distance) C4'-P energy: -53.766 bonds (distance) P-C4' energy: -66.013 flat angles C4'-P-C4' energy: -62.185 flat angles P-C4'-P energy: -48.118 tors. eta vs tors. theta energy: -75.874 Dist. restrs. and SS energy: 8.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -954.376229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.376229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.899117 (E_RNA) where: Base-Base interactions energy: -691.702 where: short stacking energy: -283.551 Base-Backbone interact. energy: -1.908 local terms energy: -265.289218 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -67.168 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -59.947 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1460.322912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.322912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.466562 (E_RNA) where: Base-Base interactions energy: -1036.535 where: short stacking energy: -442.782 Base-Backbone interact. energy: -1.628 local terms energy: -422.303308 where: bonds (distance) C4'-P energy: -73.460 bonds (distance) P-C4' energy: -66.723 flat angles C4'-P-C4' energy: -90.618 flat angles P-C4'-P energy: -64.536 tors. eta vs tors. theta energy: -126.966 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. 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: -1430.237718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.237718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.696283 (E_RNA) where: Base-Base interactions energy: -1002.776 where: short stacking energy: -455.881 Base-Backbone interact. energy: -2.885 local terms energy: -425.035215 where: bonds (distance) C4'-P energy: -74.006 bonds (distance) P-C4' energy: -72.873 flat angles C4'-P-C4' energy: -82.425 flat angles P-C4'-P energy: -65.532 tors. eta vs tors. theta energy: -130.200 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1408.383558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.383558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.101211 (E_RNA) where: Base-Base interactions energy: -990.048 where: short stacking energy: -407.035 Base-Backbone interact. energy: -0.560 local terms energy: -418.492697 where: bonds (distance) C4'-P energy: -70.312 bonds (distance) P-C4' energy: -73.351 flat angles C4'-P-C4' energy: -83.348 flat angles P-C4'-P energy: -63.411 tors. eta vs tors. theta energy: -128.071 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1370.207794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.207794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.873745 (E_RNA) where: Base-Base interactions energy: -952.716 where: short stacking energy: -414.036 Base-Backbone interact. energy: -1.327 local terms energy: -416.830347 where: bonds (distance) C4'-P energy: -80.704 bonds (distance) P-C4' energy: -71.682 flat angles C4'-P-C4' energy: -83.091 flat angles P-C4'-P energy: -57.527 tors. eta vs tors. theta energy: -123.827 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1260.428427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.428427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.409545 (E_RNA) where: Base-Base interactions energy: -900.318 where: short stacking energy: -373.392 Base-Backbone interact. energy: -1.321 local terms energy: -359.770026 where: bonds (distance) C4'-P energy: -59.225 bonds (distance) P-C4' energy: -64.870 flat angles C4'-P-C4' energy: -73.594 flat angles P-C4'-P energy: -57.495 tors. eta vs tors. theta energy: -104.586 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1262.918452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.918452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.303398 (E_RNA) where: Base-Base interactions energy: -896.865 where: short stacking energy: -369.293 Base-Backbone interact. energy: -1.595 local terms energy: -364.843479 where: bonds (distance) C4'-P energy: -64.809 bonds (distance) P-C4' energy: -63.779 flat angles C4'-P-C4' energy: -81.078 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -112.936 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. 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: -1207.697029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.697029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.457796 (E_RNA) where: Base-Base interactions energy: -838.630 where: short stacking energy: -367.382 Base-Backbone interact. energy: -1.397 local terms energy: -370.430867 where: bonds (distance) C4'-P energy: -64.204 bonds (distance) P-C4' energy: -70.895 flat angles C4'-P-C4' energy: -80.613 flat angles P-C4'-P energy: -46.416 tors. eta vs tors. theta energy: -108.303 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1175.666259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.666259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.205370 (E_RNA) where: Base-Base interactions energy: -856.882 where: short stacking energy: -352.007 Base-Backbone interact. energy: -2.761 local terms energy: -316.562533 where: bonds (distance) C4'-P energy: -63.780 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -64.333 flat angles P-C4'-P energy: -59.453 tors. eta vs tors. theta energy: -88.867 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1049.894588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.894588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.297951 (E_RNA) where: Base-Base interactions energy: -756.798 where: short stacking energy: -319.198 Base-Backbone interact. energy: -0.929 local terms energy: -302.570927 where: bonds (distance) C4'-P energy: -52.454 bonds (distance) P-C4' energy: -60.934 flat angles C4'-P-C4' energy: -63.047 flat angles P-C4'-P energy: -51.817 tors. eta vs tors. theta energy: -74.319 Dist. restrs. and SS energy: 10.403 (S_DIST_RNA) chem. 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: -889.688647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.688647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.978114 (E_RNA) where: Base-Base interactions energy: -620.429 where: short stacking energy: -250.250 Base-Backbone interact. energy: 2.429 local terms energy: -279.978276 where: bonds (distance) C4'-P energy: -56.677 bonds (distance) P-C4' energy: -73.074 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -58.311 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1459.473384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.473384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.886905 (E_RNA) where: Base-Base interactions energy: -1038.612 where: short stacking energy: -439.051 Base-Backbone interact. energy: -1.107 local terms energy: -420.167176 where: bonds (distance) C4'-P energy: -71.246 bonds (distance) P-C4' energy: -78.268 flat angles C4'-P-C4' energy: -86.035 flat angles P-C4'-P energy: -54.396 tors. eta vs tors. theta energy: -130.222 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. 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: -1411.672807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.672807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.066480 (E_RNA) where: Base-Base interactions energy: -990.771 where: short stacking energy: -445.494 Base-Backbone interact. energy: -2.323 local terms energy: -418.972717 where: bonds (distance) C4'-P energy: -67.723 bonds (distance) P-C4' energy: -72.073 flat angles C4'-P-C4' energy: -87.873 flat angles P-C4'-P energy: -60.309 tors. eta vs tors. theta energy: -130.995 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1393.762071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.762071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.738010 (E_RNA) where: Base-Base interactions energy: -1003.871 where: short stacking energy: -431.614 Base-Backbone interact. energy: -0.825 local terms energy: -390.041456 where: bonds (distance) C4'-P energy: -62.504 bonds (distance) P-C4' energy: -77.134 flat angles C4'-P-C4' energy: -76.769 flat angles P-C4'-P energy: -51.567 tors. eta vs tors. theta energy: -122.068 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1375.843367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.843367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.069280 (E_RNA) where: Base-Base interactions energy: -973.154 where: short stacking energy: -415.204 Base-Backbone interact. energy: -0.946 local terms energy: -401.969296 where: bonds (distance) C4'-P energy: -63.683 bonds (distance) P-C4' energy: -70.542 flat angles C4'-P-C4' energy: -84.565 flat angles P-C4'-P energy: -57.654 tors. eta vs tors. theta energy: -125.526 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1295.438978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.438978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.981106 (E_RNA) where: Base-Base interactions energy: -907.454 where: short stacking energy: -375.154 Base-Backbone interact. energy: 0.251 local terms energy: -388.778858 where: bonds (distance) C4'-P energy: -66.654 bonds (distance) P-C4' energy: -74.961 flat angles C4'-P-C4' energy: -82.543 flat angles P-C4'-P energy: -55.064 tors. eta vs tors. theta energy: -109.556 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1224.589954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.589954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.716740 (E_RNA) where: Base-Base interactions energy: -874.187 where: short stacking energy: -359.776 Base-Backbone interact. energy: 1.967 local terms energy: -353.496540 where: bonds (distance) C4'-P energy: -67.047 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -76.224 flat angles P-C4'-P energy: -54.597 tors. eta vs tors. theta energy: -102.438 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. 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: -1193.084285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.084285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.264181 (E_RNA) where: Base-Base interactions energy: -835.237 where: short stacking energy: -337.974 Base-Backbone interact. energy: -1.573 local terms energy: -357.454724 where: bonds (distance) C4'-P energy: -56.594 bonds (distance) P-C4' energy: -62.820 flat angles C4'-P-C4' energy: -81.654 flat angles P-C4'-P energy: -54.623 tors. eta vs tors. theta energy: -101.764 Dist. restrs. and SS energy: 1.180 (S_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: 421 Temperature: 1.250000 Total energy: -1142.770359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.770359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.588009 (E_RNA) where: Base-Base interactions energy: -825.592 where: short stacking energy: -336.276 Base-Backbone interact. energy: -3.283 local terms energy: -314.713038 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -76.347 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -86.685 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1017.006642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.006642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.943145 (E_RNA) where: Base-Base interactions energy: -723.366 where: short stacking energy: -293.620 Base-Backbone interact. energy: 1.916 local terms energy: -305.493529 where: bonds (distance) C4'-P energy: -62.881 bonds (distance) P-C4' energy: -64.780 flat angles C4'-P-C4' energy: -63.841 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -81.187 Dist. restrs. and SS energy: 9.937 (S_DIST_RNA) chem. 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: -898.781898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.781898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.298960 (E_RNA) where: Base-Base interactions energy: -618.711 where: short stacking energy: -265.389 Base-Backbone interact. energy: -2.583 local terms energy: -285.005402 where: bonds (distance) C4'-P energy: -61.314 bonds (distance) P-C4' energy: -68.270 flat angles C4'-P-C4' energy: -59.592 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -64.688 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1426.696220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.696220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.954313 (E_RNA) where: Base-Base interactions energy: -1000.860 where: short stacking energy: -446.357 Base-Backbone interact. energy: -2.416 local terms energy: -423.679099 where: bonds (distance) C4'-P energy: -65.718 bonds (distance) P-C4' energy: -79.093 flat angles C4'-P-C4' energy: -90.694 flat angles P-C4'-P energy: -57.431 tors. eta vs tors. theta energy: -130.743 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1430.993661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.993661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.663007 (E_RNA) where: Base-Base interactions energy: -1010.684 where: short stacking energy: -440.917 Base-Backbone interact. energy: -1.335 local terms energy: -419.644361 where: bonds (distance) C4'-P energy: -70.539 bonds (distance) P-C4' energy: -70.265 flat angles C4'-P-C4' energy: -87.264 flat angles P-C4'-P energy: -63.634 tors. eta vs tors. theta energy: -127.943 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1421.085233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.085233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.590003 (E_RNA) where: Base-Base interactions energy: -981.583 where: short stacking energy: -427.225 Base-Backbone interact. energy: -0.064 local terms energy: -439.942882 where: bonds (distance) C4'-P energy: -82.404 bonds (distance) P-C4' energy: -72.695 flat angles C4'-P-C4' energy: -90.224 flat angles P-C4'-P energy: -66.339 tors. eta vs tors. theta energy: -128.280 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1373.842915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.842915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.674687 (E_RNA) where: Base-Base interactions energy: -985.507 where: short stacking energy: -400.813 Base-Backbone interact. energy: -1.676 local terms energy: -387.491519 where: bonds (distance) C4'-P energy: -77.236 bonds (distance) P-C4' energy: -58.407 flat angles C4'-P-C4' energy: -84.980 flat angles P-C4'-P energy: -57.466 tors. eta vs tors. theta energy: -109.403 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1296.955163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.955163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.001242 (E_RNA) where: Base-Base interactions energy: -911.136 where: short stacking energy: -389.331 Base-Backbone interact. energy: -1.447 local terms energy: -385.418334 where: bonds (distance) C4'-P energy: -70.358 bonds (distance) P-C4' energy: -68.914 flat angles C4'-P-C4' energy: -77.202 flat angles P-C4'-P energy: -57.911 tors. eta vs tors. theta energy: -111.033 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1219.229371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.229371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.605045 (E_RNA) where: Base-Base interactions energy: -857.226 where: short stacking energy: -373.450 Base-Backbone interact. energy: -0.555 local terms energy: -362.824745 where: bonds (distance) C4'-P energy: -60.913 bonds (distance) P-C4' energy: -64.904 flat angles C4'-P-C4' energy: -85.553 flat angles P-C4'-P energy: -46.144 tors. eta vs tors. theta energy: -105.311 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1191.205864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.205864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.332548 (E_RNA) where: Base-Base interactions energy: -827.730 where: short stacking energy: -348.828 Base-Backbone interact. energy: -1.426 local terms energy: -363.176750 where: bonds (distance) C4'-P energy: -61.694 bonds (distance) P-C4' energy: -65.794 flat angles C4'-P-C4' energy: -76.263 flat angles P-C4'-P energy: -53.209 tors. eta vs tors. theta energy: -106.217 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1124.923290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.923290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.810321 (E_RNA) where: Base-Base interactions energy: -797.307 where: short stacking energy: -319.103 Base-Backbone interact. energy: -1.424 local terms energy: -328.078721 where: bonds (distance) C4'-P energy: -69.700 bonds (distance) P-C4' energy: -61.857 flat angles C4'-P-C4' energy: -73.220 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -85.159 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1003.850181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.850181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.857595 (E_RNA) where: Base-Base interactions energy: -710.688 where: short stacking energy: -303.253 Base-Backbone interact. energy: -1.608 local terms energy: -304.562158 where: bonds (distance) C4'-P energy: -57.635 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -63.903 flat angles P-C4'-P energy: -44.499 tors. eta vs tors. theta energy: -87.997 Dist. restrs. and SS energy: 13.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -878.705301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.705301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.785569 (E_RNA) where: Base-Base interactions energy: -604.230 where: short stacking energy: -257.825 Base-Backbone interact. energy: -0.063 local terms energy: -280.492800 where: bonds (distance) C4'-P energy: -54.460 bonds (distance) P-C4' energy: -54.437 flat angles C4'-P-C4' energy: -73.944 flat angles P-C4'-P energy: -40.770 tors. eta vs tors. theta energy: -56.882 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1441.562373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.562373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.888007 (E_RNA) where: Base-Base interactions energy: -1007.422 where: short stacking energy: -438.597 Base-Backbone interact. energy: -1.783 local terms energy: -432.682721 where: bonds (distance) C4'-P energy: -73.314 bonds (distance) P-C4' energy: -83.424 flat angles C4'-P-C4' energy: -92.931 flat angles P-C4'-P energy: -57.730 tors. eta vs tors. theta energy: -125.283 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1443.315132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.315132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.598479 (E_RNA) where: Base-Base interactions energy: -1017.588 where: short stacking energy: -439.379 Base-Backbone interact. energy: 3.035 local terms energy: -429.045640 where: bonds (distance) C4'-P energy: -72.757 bonds (distance) P-C4' energy: -80.659 flat angles C4'-P-C4' energy: -92.938 flat angles P-C4'-P energy: -52.746 tors. eta vs tors. theta energy: -129.945 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1411.052434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.052434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.621667 (E_RNA) where: Base-Base interactions energy: -998.356 where: short stacking energy: -445.577 Base-Backbone interact. energy: -1.081 local terms energy: -412.185153 where: bonds (distance) C4'-P energy: -68.412 bonds (distance) P-C4' energy: -64.002 flat angles C4'-P-C4' energy: -87.503 flat angles P-C4'-P energy: -58.862 tors. eta vs tors. theta energy: -133.406 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1367.403596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.403596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.021952 (E_RNA) where: Base-Base interactions energy: -972.763 where: short stacking energy: -416.040 Base-Backbone interact. energy: 0.090 local terms energy: -395.349133 where: bonds (distance) C4'-P energy: -68.738 bonds (distance) P-C4' energy: -72.081 flat angles C4'-P-C4' energy: -75.197 flat angles P-C4'-P energy: -58.117 tors. eta vs tors. theta energy: -121.216 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1301.288788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.288788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.596403 (E_RNA) where: Base-Base interactions energy: -908.563 where: short stacking energy: -392.463 Base-Backbone interact. energy: -0.738 local terms energy: -393.295307 where: bonds (distance) C4'-P energy: -64.246 bonds (distance) P-C4' energy: -69.013 flat angles C4'-P-C4' energy: -87.317 flat angles P-C4'-P energy: -60.234 tors. eta vs tors. theta energy: -112.485 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1202.006524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.006524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.384659 (E_RNA) where: Base-Base interactions energy: -853.824 where: short stacking energy: -357.942 Base-Backbone interact. energy: -2.022 local terms energy: -346.538905 where: bonds (distance) C4'-P energy: -75.438 bonds (distance) P-C4' energy: -59.900 flat angles C4'-P-C4' energy: -68.250 flat angles P-C4'-P energy: -48.693 tors. eta vs tors. theta energy: -94.258 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1205.584147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.584147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.011079 (E_RNA) where: Base-Base interactions energy: -861.647 where: short stacking energy: -357.133 Base-Backbone interact. energy: -0.701 local terms energy: -344.662487 where: bonds (distance) C4'-P energy: -56.234 bonds (distance) P-C4' energy: -63.281 flat angles C4'-P-C4' energy: -70.481 flat angles P-C4'-P energy: -53.758 tors. eta vs tors. theta energy: -100.909 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1096.741872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.741872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.841101 (E_RNA) where: Base-Base interactions energy: -787.006 where: short stacking energy: -316.147 Base-Backbone interact. energy: -1.515 local terms energy: -310.319269 where: bonds (distance) C4'-P energy: -61.621 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -74.055 flat angles P-C4'-P energy: -46.527 tors. eta vs tors. theta energy: -76.755 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1012.918009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.918009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.340838 (E_RNA) where: Base-Base interactions energy: -728.575 where: short stacking energy: -298.679 Base-Backbone interact. energy: -1.053 local terms energy: -290.713124 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -61.902 flat angles C4'-P-C4' energy: -64.936 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -83.096 Dist. restrs. and SS energy: 7.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -897.265142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.265142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.901902 (E_RNA) where: Base-Base interactions energy: -621.058 where: short stacking energy: -270.596 Base-Backbone interact. energy: 6.608 local terms energy: -292.451975 where: bonds (distance) C4'-P energy: -49.548 bonds (distance) P-C4' energy: -65.468 flat angles C4'-P-C4' energy: -76.422 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -63.544 Dist. restrs. and SS energy: 9.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1462.012717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.012717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.178175 (E_RNA) where: Base-Base interactions energy: -1040.908 where: short stacking energy: -442.809 Base-Backbone interact. energy: -1.029 local terms energy: -420.241575 where: bonds (distance) C4'-P energy: -70.529 bonds (distance) P-C4' energy: -73.167 flat angles C4'-P-C4' energy: -88.971 flat angles P-C4'-P energy: -60.626 tors. eta vs tors. theta energy: -126.948 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. 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: -1417.777864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.777864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.420528 (E_RNA) where: Base-Base interactions energy: -992.249 where: short stacking energy: -434.130 Base-Backbone interact. energy: 1.364 local terms energy: -427.534822 where: bonds (distance) C4'-P energy: -82.459 bonds (distance) P-C4' energy: -69.675 flat angles C4'-P-C4' energy: -88.334 flat angles P-C4'-P energy: -56.731 tors. eta vs tors. theta energy: -130.335 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1406.025008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.025008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.665292 (E_RNA) where: Base-Base interactions energy: -993.517 where: short stacking energy: -408.738 Base-Backbone interact. energy: -0.508 local terms energy: -412.639598 where: bonds (distance) C4'-P energy: -79.961 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -91.343 flat angles P-C4'-P energy: -56.028 tors. eta vs tors. theta energy: -127.210 Dist. restrs. and SS energy: 0.640 (S_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: 424 Temperature: 1.050000 Total energy: -1365.146186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.146186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.774082 (E_RNA) where: Base-Base interactions energy: -963.298 where: short stacking energy: -426.636 Base-Backbone interact. energy: -0.636 local terms energy: -401.839920 where: bonds (distance) C4'-P energy: -59.633 bonds (distance) P-C4' energy: -60.584 flat angles C4'-P-C4' energy: -86.697 flat angles P-C4'-P energy: -66.600 tors. eta vs tors. theta energy: -128.325 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1283.886903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.886903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.222608 (E_RNA) where: Base-Base interactions energy: -904.523 where: short stacking energy: -380.315 Base-Backbone interact. energy: 1.509 local terms energy: -381.208564 where: bonds (distance) C4'-P energy: -72.231 bonds (distance) P-C4' energy: -73.527 flat angles C4'-P-C4' energy: -82.692 flat angles P-C4'-P energy: -44.232 tors. eta vs tors. theta energy: -108.526 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1199.104580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.104580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.868893 (E_RNA) where: Base-Base interactions energy: -857.640 where: short stacking energy: -353.163 Base-Backbone interact. energy: -2.813 local terms energy: -339.415810 where: bonds (distance) C4'-P energy: -61.650 bonds (distance) P-C4' energy: -61.239 flat angles C4'-P-C4' energy: -73.307 flat angles P-C4'-P energy: -51.173 tors. eta vs tors. theta energy: -92.047 Dist. restrs. and SS energy: 0.764 (S_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: 424 Temperature: 1.200000 Total energy: -1249.172547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.172547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.365988 (E_RNA) where: Base-Base interactions energy: -867.452 where: short stacking energy: -379.319 Base-Backbone interact. energy: -2.069 local terms energy: -380.845172 where: bonds (distance) C4'-P energy: -66.453 bonds (distance) P-C4' energy: -76.697 flat angles C4'-P-C4' energy: -82.610 flat angles P-C4'-P energy: -47.669 tors. eta vs tors. theta energy: -107.416 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1097.455153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.455153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.201070 (E_RNA) where: Base-Base interactions energy: -748.996 where: short stacking energy: -293.718 Base-Backbone interact. energy: -0.195 local terms energy: -350.010503 where: bonds (distance) C4'-P energy: -74.512 bonds (distance) P-C4' energy: -66.683 flat angles C4'-P-C4' energy: -79.561 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -88.366 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1040.225351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.225351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.945427 (E_RNA) where: Base-Base interactions energy: -756.943 where: short stacking energy: -321.501 Base-Backbone interact. energy: -0.839 local terms energy: -293.163396 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -75.673 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -91.047 Dist. restrs. and SS energy: 10.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -931.077252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.077252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.968218 (E_RNA) where: Base-Base interactions energy: -661.565 where: short stacking energy: -278.980 Base-Backbone interact. energy: 0.306 local terms energy: -282.710001 where: bonds (distance) C4'-P energy: -56.800 bonds (distance) P-C4' energy: -67.289 flat angles C4'-P-C4' energy: -68.673 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -54.145 Dist. restrs. and SS energy: 12.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1471.516731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.516731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.808542 (E_RNA) where: Base-Base interactions energy: -1039.776 where: short stacking energy: -441.017 Base-Backbone interact. energy: 0.283 local terms energy: -432.315669 where: bonds (distance) C4'-P energy: -80.274 bonds (distance) P-C4' energy: -79.050 flat angles C4'-P-C4' energy: -87.648 flat angles P-C4'-P energy: -56.980 tors. eta vs tors. theta energy: -128.364 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1432.490453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.490453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.913644 (E_RNA) where: Base-Base interactions energy: -1014.773 where: short stacking energy: -425.791 Base-Backbone interact. energy: -1.277 local terms energy: -416.863339 where: bonds (distance) C4'-P energy: -76.246 bonds (distance) P-C4' energy: -73.326 flat angles C4'-P-C4' energy: -82.839 flat angles P-C4'-P energy: -58.110 tors. eta vs tors. theta energy: -126.342 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1401.300863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.300863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.174892 (E_RNA) where: Base-Base interactions energy: -974.277 where: short stacking energy: -423.607 Base-Backbone interact. energy: 0.207 local terms energy: -428.104697 where: bonds (distance) C4'-P energy: -77.138 bonds (distance) P-C4' energy: -78.428 flat angles C4'-P-C4' energy: -84.832 flat angles P-C4'-P energy: -57.424 tors. eta vs tors. theta energy: -130.283 Dist. restrs. and SS energy: 0.874 (S_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: 425 Temperature: 1.050000 Total energy: -1362.824738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.824738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.772968 (E_RNA) where: Base-Base interactions energy: -952.874 where: short stacking energy: -410.610 Base-Backbone interact. energy: -1.616 local terms energy: -409.283157 where: bonds (distance) C4'-P energy: -77.777 bonds (distance) P-C4' energy: -71.322 flat angles C4'-P-C4' energy: -85.801 flat angles P-C4'-P energy: -49.699 tors. eta vs tors. theta energy: -124.684 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1302.503091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.503091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.137959 (E_RNA) where: Base-Base interactions energy: -918.060 where: short stacking energy: -402.889 Base-Backbone interact. energy: 0.677 local terms energy: -385.755554 where: bonds (distance) C4'-P energy: -64.031 bonds (distance) P-C4' energy: -72.928 flat angles C4'-P-C4' energy: -83.008 flat angles P-C4'-P energy: -44.616 tors. eta vs tors. theta energy: -121.174 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1205.294974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.294974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.156639 (E_RNA) where: Base-Base interactions energy: -842.446 where: short stacking energy: -331.730 Base-Backbone interact. energy: -1.883 local terms energy: -361.827905 where: bonds (distance) C4'-P energy: -70.887 bonds (distance) P-C4' energy: -79.441 flat angles C4'-P-C4' energy: -68.704 flat angles P-C4'-P energy: -53.361 tors. eta vs tors. theta energy: -89.434 Dist. restrs. and SS energy: 0.862 (S_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: 425 Temperature: 1.200000 Total energy: -1241.722397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.722397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.870549 (E_RNA) where: Base-Base interactions energy: -879.400 where: short stacking energy: -369.330 Base-Backbone interact. energy: -0.573 local terms energy: -362.898528 where: bonds (distance) C4'-P energy: -56.866 bonds (distance) P-C4' energy: -61.648 flat angles C4'-P-C4' energy: -83.445 flat angles P-C4'-P energy: -52.059 tors. eta vs tors. theta energy: -108.881 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1114.366704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.366704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.575661 (E_RNA) where: Base-Base interactions energy: -784.110 where: short stacking energy: -341.608 Base-Backbone interact. energy: 0.804 local terms energy: -347.270385 where: bonds (distance) C4'-P energy: -57.709 bonds (distance) P-C4' energy: -71.093 flat angles C4'-P-C4' energy: -75.954 flat angles P-C4'-P energy: -45.709 tors. eta vs tors. theta energy: -96.806 Dist. restrs. and SS energy: 16.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1051.756268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.756268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.205488 (E_RNA) where: Base-Base interactions energy: -766.059 where: short stacking energy: -310.638 Base-Backbone interact. energy: -2.010 local terms energy: -286.136499 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -70.553 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -75.939 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -903.162384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.162384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.376272 (E_RNA) where: Base-Base interactions energy: -630.877 where: short stacking energy: -239.002 Base-Backbone interact. energy: -1.802 local terms energy: -280.696829 where: bonds (distance) C4'-P energy: -57.810 bonds (distance) P-C4' energy: -57.549 flat angles C4'-P-C4' energy: -70.400 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -64.165 Dist. restrs. and SS energy: 10.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1460.821996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.821996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.809311 (E_RNA) where: Base-Base interactions energy: -1018.359 where: short stacking energy: -447.262 Base-Backbone interact. energy: -2.216 local terms energy: -441.234159 where: bonds (distance) C4'-P energy: -79.208 bonds (distance) P-C4' energy: -72.067 flat angles C4'-P-C4' energy: -91.776 flat angles P-C4'-P energy: -66.705 tors. eta vs tors. theta energy: -131.479 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1446.137905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.137905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.640982 (E_RNA) where: Base-Base interactions energy: -1025.249 where: short stacking energy: -423.900 Base-Backbone interact. energy: -0.450 local terms energy: -420.941704 where: bonds (distance) C4'-P energy: -80.135 bonds (distance) P-C4' energy: -71.649 flat angles C4'-P-C4' energy: -83.317 flat angles P-C4'-P energy: -63.127 tors. eta vs tors. theta energy: -122.714 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1372.669583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.669583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.416281 (E_RNA) where: Base-Base interactions energy: -952.276 where: short stacking energy: -415.325 Base-Backbone interact. energy: -0.558 local terms energy: -420.582513 where: bonds (distance) C4'-P energy: -70.102 bonds (distance) P-C4' energy: -76.493 flat angles C4'-P-C4' energy: -90.606 flat angles P-C4'-P energy: -56.551 tors. eta vs tors. theta energy: -126.829 Dist. restrs. and SS energy: 0.747 (S_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: 426 Temperature: 1.050000 Total energy: -1359.191088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.191088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.028247 (E_RNA) where: Base-Base interactions energy: -968.247 where: short stacking energy: -413.414 Base-Backbone interact. energy: -0.872 local terms energy: -390.909069 where: bonds (distance) C4'-P energy: -75.826 bonds (distance) P-C4' energy: -68.255 flat angles C4'-P-C4' energy: -80.047 flat angles P-C4'-P energy: -49.356 tors. eta vs tors. theta energy: -117.425 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1276.676746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.676746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.289960 (E_RNA) where: Base-Base interactions energy: -894.798 where: short stacking energy: -383.275 Base-Backbone interact. energy: -0.577 local terms energy: -381.914257 where: bonds (distance) C4'-P energy: -75.053 bonds (distance) P-C4' energy: -71.491 flat angles C4'-P-C4' energy: -71.528 flat angles P-C4'-P energy: -56.229 tors. eta vs tors. theta energy: -107.613 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1175.505627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.505627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.598124 (E_RNA) where: Base-Base interactions energy: -827.737 where: short stacking energy: -339.301 Base-Backbone interact. energy: -1.376 local terms energy: -347.485635 where: bonds (distance) C4'-P energy: -56.482 bonds (distance) P-C4' energy: -72.518 flat angles C4'-P-C4' energy: -76.901 flat angles P-C4'-P energy: -51.969 tors. eta vs tors. theta energy: -89.615 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1224.874922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.874922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.713921 (E_RNA) where: Base-Base interactions energy: -851.516 where: short stacking energy: -355.482 Base-Backbone interact. energy: 2.642 local terms energy: -376.840309 where: bonds (distance) C4'-P energy: -60.769 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -74.647 flat angles P-C4'-P energy: -66.765 tors. eta vs tors. theta energy: -116.359 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1087.397554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.397554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.329167 (E_RNA) where: Base-Base interactions energy: -751.631 where: short stacking energy: -327.486 Base-Backbone interact. energy: 0.513 local terms energy: -348.211399 where: bonds (distance) C4'-P energy: -75.131 bonds (distance) P-C4' energy: -60.680 flat angles C4'-P-C4' energy: -69.054 flat angles P-C4'-P energy: -45.368 tors. eta vs tors. theta energy: -97.979 Dist. restrs. and SS energy: 11.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1094.895141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.895141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.267819 (E_RNA) where: Base-Base interactions energy: -792.457 where: short stacking energy: -324.890 Base-Backbone interact. energy: 2.446 local terms energy: -307.257405 where: bonds (distance) C4'-P energy: -57.343 bonds (distance) P-C4' energy: -54.670 flat angles C4'-P-C4' energy: -72.542 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -87.689 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -943.793427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.793427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.773465 (E_RNA) where: Base-Base interactions energy: -697.064 where: short stacking energy: -285.641 Base-Backbone interact. energy: -0.137 local terms energy: -260.571728 where: bonds (distance) C4'-P energy: -55.529 bonds (distance) P-C4' energy: -59.953 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -68.947 Dist. restrs. and SS energy: 13.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1457.073916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.073916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.294407 (E_RNA) where: Base-Base interactions energy: -1013.447 where: short stacking energy: -442.926 Base-Backbone interact. energy: -0.906 local terms energy: -442.940956 where: bonds (distance) C4'-P energy: -84.247 bonds (distance) P-C4' energy: -75.470 flat angles C4'-P-C4' energy: -87.555 flat angles P-C4'-P energy: -66.409 tors. eta vs tors. theta energy: -129.260 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1424.277773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.277773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.815846 (E_RNA) where: Base-Base interactions energy: -1001.481 where: short stacking energy: -407.611 Base-Backbone interact. energy: -0.516 local terms energy: -422.818505 where: bonds (distance) C4'-P energy: -69.543 bonds (distance) P-C4' energy: -84.424 flat angles C4'-P-C4' energy: -84.754 flat angles P-C4'-P energy: -65.242 tors. eta vs tors. theta energy: -118.855 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1389.887077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.887077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.150656 (E_RNA) where: Base-Base interactions energy: -988.967 where: short stacking energy: -446.443 Base-Backbone interact. energy: -1.660 local terms energy: -399.523282 where: bonds (distance) C4'-P energy: -75.692 bonds (distance) P-C4' energy: -74.404 flat angles C4'-P-C4' energy: -83.055 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -125.357 Dist. restrs. and SS energy: 0.264 (S_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: 427 Temperature: 1.050000 Total energy: -1382.958900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.958900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.195925 (E_RNA) where: Base-Base interactions energy: -969.969 where: short stacking energy: -417.548 Base-Backbone interact. energy: 0.172 local terms energy: -414.399128 where: bonds (distance) C4'-P energy: -73.783 bonds (distance) P-C4' energy: -72.978 flat angles C4'-P-C4' energy: -81.053 flat angles P-C4'-P energy: -54.325 tors. eta vs tors. theta energy: -132.260 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1300.822088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.822088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.466299 (E_RNA) where: Base-Base interactions energy: -924.429 where: short stacking energy: -394.222 Base-Backbone interact. energy: -0.970 local terms energy: -376.067272 where: bonds (distance) C4'-P energy: -63.924 bonds (distance) P-C4' energy: -64.834 flat angles C4'-P-C4' energy: -81.277 flat angles P-C4'-P energy: -56.817 tors. eta vs tors. theta energy: -109.215 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1241.337435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.337435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.587508 (E_RNA) where: Base-Base interactions energy: -873.914 where: short stacking energy: -363.566 Base-Backbone interact. energy: -2.072 local terms energy: -366.601035 where: bonds (distance) C4'-P energy: -63.840 bonds (distance) P-C4' energy: -65.865 flat angles C4'-P-C4' energy: -82.150 flat angles P-C4'-P energy: -46.400 tors. eta vs tors. theta energy: -108.347 Dist. restrs. and SS energy: 1.250 (S_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: 427 Temperature: 1.200000 Total energy: -1176.907365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.907365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.643998 (E_RNA) where: Base-Base interactions energy: -817.178 where: short stacking energy: -325.197 Base-Backbone interact. energy: -2.433 local terms energy: -358.033198 where: bonds (distance) C4'-P energy: -62.790 bonds (distance) P-C4' energy: -75.442 flat angles C4'-P-C4' energy: -70.287 flat angles P-C4'-P energy: -54.533 tors. eta vs tors. theta energy: -94.982 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1129.610246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.610246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.474926 (E_RNA) where: Base-Base interactions energy: -803.435 where: short stacking energy: -344.725 Base-Backbone interact. energy: -1.777 local terms energy: -327.262939 where: bonds (distance) C4'-P energy: -58.866 bonds (distance) P-C4' energy: -59.760 flat angles C4'-P-C4' energy: -71.942 flat angles P-C4'-P energy: -45.339 tors. eta vs tors. theta energy: -91.356 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1032.411494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.411494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.172830 (E_RNA) where: Base-Base interactions energy: -712.907 where: short stacking energy: -291.632 Base-Backbone interact. energy: -0.942 local terms energy: -324.324153 where: bonds (distance) C4'-P energy: -60.708 bonds (distance) P-C4' energy: -57.427 flat angles C4'-P-C4' energy: -73.480 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -92.746 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -968.888198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.888198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.112639 (E_RNA) where: Base-Base interactions energy: -695.275 where: short stacking energy: -283.185 Base-Backbone interact. energy: -2.227 local terms energy: -273.610719 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -66.554 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -69.070 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1463.329230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.329230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.792911 (E_RNA) where: Base-Base interactions energy: -1030.865 where: short stacking energy: -432.387 Base-Backbone interact. energy: -1.299 local terms energy: -431.629171 where: bonds (distance) C4'-P energy: -81.651 bonds (distance) P-C4' energy: -76.919 flat angles C4'-P-C4' energy: -86.853 flat angles P-C4'-P energy: -63.573 tors. eta vs tors. theta energy: -122.634 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1451.874272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.874272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.288180 (E_RNA) where: Base-Base interactions energy: -1023.651 where: short stacking energy: -449.497 Base-Backbone interact. energy: -0.351 local terms energy: -428.286063 where: bonds (distance) C4'-P energy: -77.383 bonds (distance) P-C4' energy: -74.014 flat angles C4'-P-C4' energy: -83.404 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -131.334 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. 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: -1398.044482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.044482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.500838 (E_RNA) where: Base-Base interactions energy: -974.956 where: short stacking energy: -419.882 Base-Backbone interact. energy: 0.333 local terms energy: -423.877931 where: bonds (distance) C4'-P energy: -71.058 bonds (distance) P-C4' energy: -75.736 flat angles C4'-P-C4' energy: -93.935 flat angles P-C4'-P energy: -59.481 tors. eta vs tors. theta energy: -123.668 Dist. restrs. and SS energy: 0.456 (S_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: 428 Temperature: 1.050000 Total energy: -1343.971736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.971736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.397730 (E_RNA) where: Base-Base interactions energy: -956.363 where: short stacking energy: -409.475 Base-Backbone interact. energy: -1.726 local terms energy: -387.307849 where: bonds (distance) C4'-P energy: -67.120 bonds (distance) P-C4' energy: -69.484 flat angles C4'-P-C4' energy: -84.168 flat angles P-C4'-P energy: -53.626 tors. eta vs tors. theta energy: -112.910 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. 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: -1254.208702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.208702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.678167 (E_RNA) where: Base-Base interactions energy: -896.692 where: short stacking energy: -381.259 Base-Backbone interact. energy: -1.368 local terms energy: -356.618356 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -66.824 flat angles C4'-P-C4' energy: -81.864 flat angles P-C4'-P energy: -49.663 tors. eta vs tors. theta energy: -107.282 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1276.874925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.874925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.192687 (E_RNA) where: Base-Base interactions energy: -906.416 where: short stacking energy: -381.306 Base-Backbone interact. energy: -0.286 local terms energy: -370.490854 where: bonds (distance) C4'-P energy: -64.520 bonds (distance) P-C4' energy: -58.554 flat angles C4'-P-C4' energy: -81.120 flat angles P-C4'-P energy: -56.867 tors. eta vs tors. theta energy: -109.430 Dist. restrs. and SS energy: 0.318 (S_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: 428 Temperature: 1.200000 Total energy: -1152.116969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.116969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.246670 (E_RNA) where: Base-Base interactions energy: -822.533 where: short stacking energy: -328.307 Base-Backbone interact. energy: -1.779 local terms energy: -328.934348 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -73.495 flat angles C4'-P-C4' energy: -67.329 flat angles P-C4'-P energy: -50.633 tors. eta vs tors. theta energy: -85.341 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1106.412448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.412448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.087286 (E_RNA) where: Base-Base interactions energy: -790.391 where: short stacking energy: -319.030 Base-Backbone interact. energy: 4.513 local terms energy: -323.208730 where: bonds (distance) C4'-P energy: -65.922 bonds (distance) P-C4' energy: -68.105 flat angles C4'-P-C4' energy: -64.504 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -87.417 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -991.115843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.115843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.204921 (E_RNA) where: Base-Base interactions energy: -715.853 where: short stacking energy: -280.974 Base-Backbone interact. energy: -1.585 local terms energy: -275.766536 where: bonds (distance) C4'-P energy: -60.892 bonds (distance) P-C4' energy: -62.333 flat angles C4'-P-C4' energy: -60.809 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -63.495 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -965.333446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.333446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.243291 (E_RNA) where: Base-Base interactions energy: -706.094 where: short stacking energy: -291.915 Base-Backbone interact. energy: -0.634 local terms energy: -266.515602 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -55.693 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -77.914 Dist. restrs. and SS energy: 7.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1461.480991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.480991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.013309 (E_RNA) where: Base-Base interactions energy: -1022.647 where: short stacking energy: -428.276 Base-Backbone interact. energy: -1.347 local terms energy: -438.019676 where: bonds (distance) C4'-P energy: -76.902 bonds (distance) P-C4' energy: -79.176 flat angles C4'-P-C4' energy: -93.771 flat angles P-C4'-P energy: -58.828 tors. eta vs tors. theta energy: -129.344 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1430.335153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.335153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.533166 (E_RNA) where: Base-Base interactions energy: -1000.221 where: short stacking energy: -431.828 Base-Backbone interact. energy: 0.508 local terms energy: -430.820382 where: bonds (distance) C4'-P energy: -73.215 bonds (distance) P-C4' energy: -82.851 flat angles C4'-P-C4' energy: -88.998 flat angles P-C4'-P energy: -61.902 tors. eta vs tors. theta energy: -123.855 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1403.044157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.044157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.451799 (E_RNA) where: Base-Base interactions energy: -976.871 where: short stacking energy: -425.026 Base-Backbone interact. energy: -2.770 local terms energy: -423.810540 where: bonds (distance) C4'-P energy: -72.491 bonds (distance) P-C4' energy: -72.316 flat angles C4'-P-C4' energy: -92.311 flat angles P-C4'-P energy: -53.919 tors. eta vs tors. theta energy: -132.774 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1354.291943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.291943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.806101 (E_RNA) where: Base-Base interactions energy: -961.074 where: short stacking energy: -407.273 Base-Backbone interact. energy: -1.591 local terms energy: -392.141629 where: bonds (distance) C4'-P energy: -63.152 bonds (distance) P-C4' energy: -66.739 flat angles C4'-P-C4' energy: -83.892 flat angles P-C4'-P energy: -58.161 tors. eta vs tors. theta energy: -120.198 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. 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: -1275.652059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.652059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.725878 (E_RNA) where: Base-Base interactions energy: -895.902 where: short stacking energy: -395.796 Base-Backbone interact. energy: -2.146 local terms energy: -378.677989 where: bonds (distance) C4'-P energy: -70.316 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -79.080 flat angles P-C4'-P energy: -64.417 tors. eta vs tors. theta energy: -112.127 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1301.866189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.866189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.697389 (E_RNA) where: Base-Base interactions energy: -917.884 where: short stacking energy: -384.553 Base-Backbone interact. energy: 0.463 local terms energy: -385.276891 where: bonds (distance) C4'-P energy: -70.174 bonds (distance) P-C4' energy: -69.279 flat angles C4'-P-C4' energy: -76.650 flat angles P-C4'-P energy: -54.401 tors. eta vs tors. theta energy: -114.773 Dist. restrs. and SS energy: 0.831 (S_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: 429 Temperature: 1.200000 Total energy: -1173.776150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.776150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.224310 (E_RNA) where: Base-Base interactions energy: -827.206 where: short stacking energy: -351.839 Base-Backbone interact. energy: -0.102 local terms energy: -346.916494 where: bonds (distance) C4'-P energy: -61.486 bonds (distance) P-C4' energy: -60.071 flat angles C4'-P-C4' energy: -79.301 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -102.491 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1136.796691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.796691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.258486 (E_RNA) where: Base-Base interactions energy: -798.356 where: short stacking energy: -353.316 Base-Backbone interact. energy: -3.201 local terms energy: -339.700917 where: bonds (distance) C4'-P energy: -57.536 bonds (distance) P-C4' energy: -62.270 flat angles C4'-P-C4' energy: -80.660 flat angles P-C4'-P energy: -41.376 tors. eta vs tors. theta energy: -97.860 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -977.700696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.700696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.553939 (E_RNA) where: Base-Base interactions energy: -665.734 where: short stacking energy: -250.535 Base-Backbone interact. energy: -2.580 local terms energy: -311.240031 where: bonds (distance) C4'-P energy: -71.016 bonds (distance) P-C4' energy: -66.043 flat angles C4'-P-C4' energy: -58.410 flat angles P-C4'-P energy: -48.094 tors. eta vs tors. theta energy: -67.677 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -927.629632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.629632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.699191 (E_RNA) where: Base-Base interactions energy: -663.992 where: short stacking energy: -281.276 Base-Backbone interact. energy: 3.483 local terms energy: -276.190788 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -63.047 flat angles C4'-P-C4' energy: -61.780 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -68.778 Dist. restrs. and SS energy: 9.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1450.841743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.841743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.280569 (E_RNA) where: Base-Base interactions energy: -1032.105 where: short stacking energy: -430.622 Base-Backbone interact. energy: -1.953 local terms energy: -417.222864 where: bonds (distance) C4'-P energy: -71.199 bonds (distance) P-C4' energy: -63.759 flat angles C4'-P-C4' energy: -86.458 flat angles P-C4'-P energy: -65.166 tors. eta vs tors. theta energy: -130.642 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1444.974057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.974057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.650115 (E_RNA) where: Base-Base interactions energy: -1023.592 where: short stacking energy: -447.059 Base-Backbone interact. energy: -1.101 local terms energy: -420.956756 where: bonds (distance) C4'-P energy: -74.520 bonds (distance) P-C4' energy: -69.406 flat angles C4'-P-C4' energy: -87.721 flat angles P-C4'-P energy: -56.211 tors. eta vs tors. theta energy: -133.099 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1406.611785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.611785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.182444 (E_RNA) where: Base-Base interactions energy: -994.749 where: short stacking energy: -432.068 Base-Backbone interact. energy: -1.148 local terms energy: -411.285459 where: bonds (distance) C4'-P energy: -65.086 bonds (distance) P-C4' energy: -70.094 flat angles C4'-P-C4' energy: -86.453 flat angles P-C4'-P energy: -60.536 tors. eta vs tors. theta energy: -129.117 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1379.264522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.264522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.899481 (E_RNA) where: Base-Base interactions energy: -969.443 where: short stacking energy: -425.269 Base-Backbone interact. energy: -2.188 local terms energy: -408.269094 where: bonds (distance) C4'-P energy: -58.101 bonds (distance) P-C4' energy: -73.414 flat angles C4'-P-C4' energy: -88.474 flat angles P-C4'-P energy: -60.480 tors. eta vs tors. theta energy: -127.800 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1329.834352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.834352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.718046 (E_RNA) where: Base-Base interactions energy: -947.189 where: short stacking energy: -398.701 Base-Backbone interact. energy: -0.861 local terms energy: -382.668297 where: bonds (distance) C4'-P energy: -67.208 bonds (distance) P-C4' energy: -71.429 flat angles C4'-P-C4' energy: -79.773 flat angles P-C4'-P energy: -48.943 tors. eta vs tors. theta energy: -115.316 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1279.080785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.080785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.626578 (E_RNA) where: Base-Base interactions energy: -911.481 where: short stacking energy: -385.481 Base-Backbone interact. energy: -1.460 local terms energy: -366.685957 where: bonds (distance) C4'-P energy: -67.593 bonds (distance) P-C4' energy: -64.586 flat angles C4'-P-C4' energy: -79.292 flat angles P-C4'-P energy: -47.848 tors. eta vs tors. theta energy: -107.368 Dist. restrs. and SS energy: 0.546 (S_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: 430 Temperature: 1.200000 Total energy: -1176.701704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.701704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.568090 (E_RNA) where: Base-Base interactions energy: -810.319 where: short stacking energy: -346.623 Base-Backbone interact. energy: 1.468 local terms energy: -368.716852 where: bonds (distance) C4'-P energy: -67.965 bonds (distance) P-C4' energy: -68.586 flat angles C4'-P-C4' energy: -74.878 flat angles P-C4'-P energy: -57.684 tors. eta vs tors. theta energy: -99.604 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1072.458050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.458050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.458231 (E_RNA) where: Base-Base interactions energy: -752.332 where: short stacking energy: -304.646 Base-Backbone interact. energy: 0.598 local terms energy: -323.724130 where: bonds (distance) C4'-P energy: -62.033 bonds (distance) P-C4' energy: -53.781 flat angles C4'-P-C4' energy: -75.940 flat angles P-C4'-P energy: -52.947 tors. eta vs tors. theta energy: -79.023 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -967.865231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.865231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.422012 (E_RNA) where: Base-Base interactions energy: -681.166 where: short stacking energy: -266.019 Base-Backbone interact. energy: 0.055 local terms energy: -294.311767 where: bonds (distance) C4'-P energy: -54.734 bonds (distance) P-C4' energy: -63.170 flat angles C4'-P-C4' energy: -69.549 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -66.523 Dist. restrs. and SS energy: 7.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -940.367167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.367167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.149415 (E_RNA) where: Base-Base interactions energy: -670.936 where: short stacking energy: -267.767 Base-Backbone interact. energy: 0.026 local terms energy: -270.240003 where: bonds (distance) C4'-P energy: -53.464 bonds (distance) P-C4' energy: -55.422 flat angles C4'-P-C4' energy: -63.404 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -65.010 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1476.354589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.354589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.101502 (E_RNA) where: Base-Base interactions energy: -1043.113 where: short stacking energy: -442.725 Base-Backbone interact. energy: -2.343 local terms energy: -431.645825 where: bonds (distance) C4'-P energy: -62.348 bonds (distance) P-C4' energy: -77.815 flat angles C4'-P-C4' energy: -93.670 flat angles P-C4'-P energy: -69.185 tors. eta vs tors. theta energy: -128.627 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1455.764088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.764088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.186497 (E_RNA) where: Base-Base interactions energy: -1027.875 where: short stacking energy: -440.591 Base-Backbone interact. energy: 0.295 local terms energy: -428.606918 where: bonds (distance) C4'-P energy: -71.267 bonds (distance) P-C4' energy: -72.923 flat angles C4'-P-C4' energy: -90.799 flat angles P-C4'-P energy: -62.421 tors. eta vs tors. theta energy: -131.196 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1379.459903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.459903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.988373 (E_RNA) where: Base-Base interactions energy: -967.556 where: short stacking energy: -404.835 Base-Backbone interact. energy: -1.552 local terms energy: -410.879894 where: bonds (distance) C4'-P energy: -69.264 bonds (distance) P-C4' energy: -71.695 flat angles C4'-P-C4' energy: -93.932 flat angles P-C4'-P energy: -58.342 tors. eta vs tors. theta energy: -117.647 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1362.248830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.248830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.134719 (E_RNA) where: Base-Base interactions energy: -968.192 where: short stacking energy: -422.471 Base-Backbone interact. energy: 0.031 local terms energy: -394.973564 where: bonds (distance) C4'-P energy: -62.156 bonds (distance) P-C4' energy: -61.645 flat angles C4'-P-C4' energy: -88.690 flat angles P-C4'-P energy: -60.958 tors. eta vs tors. theta energy: -121.525 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1315.221126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.221126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.740056 (E_RNA) where: Base-Base interactions energy: -913.820 where: short stacking energy: -386.097 Base-Backbone interact. energy: -1.231 local terms energy: -400.689433 where: bonds (distance) C4'-P energy: -67.041 bonds (distance) P-C4' energy: -78.759 flat angles C4'-P-C4' energy: -75.110 flat angles P-C4'-P energy: -56.179 tors. eta vs tors. theta energy: -123.601 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1231.488504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.488504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.152905 (E_RNA) where: Base-Base interactions energy: -869.930 where: short stacking energy: -356.634 Base-Backbone interact. energy: -2.177 local terms energy: -360.045827 where: bonds (distance) C4'-P energy: -72.979 bonds (distance) P-C4' energy: -66.319 flat angles C4'-P-C4' energy: -70.025 flat angles P-C4'-P energy: -45.013 tors. eta vs tors. theta energy: -105.710 Dist. restrs. and SS energy: 0.664 (S_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: 431 Temperature: 1.200000 Total energy: -1207.971747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.971747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.954234 (E_RNA) where: Base-Base interactions energy: -835.837 where: short stacking energy: -359.316 Base-Backbone interact. energy: -0.817 local terms energy: -372.300388 where: bonds (distance) C4'-P energy: -76.212 bonds (distance) P-C4' energy: -65.711 flat angles C4'-P-C4' energy: -79.275 flat angles P-C4'-P energy: -49.237 tors. eta vs tors. theta energy: -101.866 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1064.617790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.617790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.042008 (E_RNA) where: Base-Base interactions energy: -756.363 where: short stacking energy: -320.428 Base-Backbone interact. energy: -0.204 local terms energy: -310.474435 where: bonds (distance) C4'-P energy: -61.999 bonds (distance) P-C4' energy: -72.557 flat angles C4'-P-C4' energy: -60.254 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -74.920 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -998.452047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.452047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.774471 (E_RNA) where: Base-Base interactions energy: -709.496 where: short stacking energy: -284.669 Base-Backbone interact. energy: -1.230 local terms energy: -298.048906 where: bonds (distance) C4'-P energy: -57.243 bonds (distance) P-C4' energy: -59.935 flat angles C4'-P-C4' energy: -67.043 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -73.141 Dist. restrs. and SS energy: 10.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -913.667899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.667899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.136240 (E_RNA) where: Base-Base interactions energy: -642.341 where: short stacking energy: -246.277 Base-Backbone interact. energy: -1.035 local terms energy: -274.760266 where: bonds (distance) C4'-P energy: -72.561 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -58.342 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1475.231263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.231263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.548652 (E_RNA) where: Base-Base interactions energy: -1018.254 where: short stacking energy: -446.809 Base-Backbone interact. energy: -0.710 local terms energy: -456.585019 where: bonds (distance) C4'-P energy: -84.182 bonds (distance) P-C4' energy: -78.631 flat angles C4'-P-C4' energy: -94.951 flat angles P-C4'-P energy: -67.197 tors. eta vs tors. theta energy: -131.625 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1443.463969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.463969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.169433 (E_RNA) where: Base-Base interactions energy: -1013.546 where: short stacking energy: -436.640 Base-Backbone interact. energy: -2.921 local terms energy: -427.701798 where: bonds (distance) C4'-P energy: -74.948 bonds (distance) P-C4' energy: -77.757 flat angles C4'-P-C4' energy: -87.210 flat angles P-C4'-P energy: -60.485 tors. eta vs tors. theta energy: -127.301 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1389.216201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.216201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.575839 (E_RNA) where: Base-Base interactions energy: -962.909 where: short stacking energy: -408.683 Base-Backbone interact. energy: -0.726 local terms energy: -425.941020 where: bonds (distance) C4'-P energy: -72.451 bonds (distance) P-C4' energy: -79.012 flat angles C4'-P-C4' energy: -84.315 flat angles P-C4'-P energy: -61.217 tors. eta vs tors. theta energy: -128.946 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1374.661841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.661841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.556967 (E_RNA) where: Base-Base interactions energy: -970.797 where: short stacking energy: -401.980 Base-Backbone interact. energy: -0.664 local terms energy: -404.096691 where: bonds (distance) C4'-P energy: -62.281 bonds (distance) P-C4' energy: -67.443 flat angles C4'-P-C4' energy: -84.306 flat angles P-C4'-P energy: -65.497 tors. eta vs tors. theta energy: -124.570 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1309.620657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.620657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.686021 (E_RNA) where: Base-Base interactions energy: -929.622 where: short stacking energy: -383.328 Base-Backbone interact. energy: 0.733 local terms energy: -381.796490 where: bonds (distance) C4'-P energy: -71.273 bonds (distance) P-C4' energy: -65.871 flat angles C4'-P-C4' energy: -76.042 flat angles P-C4'-P energy: -56.771 tors. eta vs tors. theta energy: -111.840 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1218.159961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.159961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.076098 (E_RNA) where: Base-Base interactions energy: -852.597 where: short stacking energy: -357.936 Base-Backbone interact. energy: 0.649 local terms energy: -367.127872 where: bonds (distance) C4'-P energy: -69.020 bonds (distance) P-C4' energy: -68.542 flat angles C4'-P-C4' energy: -68.474 flat angles P-C4'-P energy: -60.151 tors. eta vs tors. theta energy: -100.941 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1197.456971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.456971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.167886 (E_RNA) where: Base-Base interactions energy: -844.012 where: short stacking energy: -363.343 Base-Backbone interact. energy: -0.403 local terms energy: -353.752348 where: bonds (distance) C4'-P energy: -60.257 bonds (distance) P-C4' energy: -67.356 flat angles C4'-P-C4' energy: -77.765 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -104.514 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1125.698178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.698178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.948020 (E_RNA) where: Base-Base interactions energy: -805.878 where: short stacking energy: -332.540 Base-Backbone interact. energy: -1.937 local terms energy: -321.132716 where: bonds (distance) C4'-P energy: -59.144 bonds (distance) P-C4' energy: -66.940 flat angles C4'-P-C4' energy: -64.431 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -94.186 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -981.201928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.201928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.203135 (E_RNA) where: Base-Base interactions energy: -687.836 where: short stacking energy: -283.768 Base-Backbone interact. energy: 2.184 local terms energy: -300.551807 where: bonds (distance) C4'-P energy: -66.700 bonds (distance) P-C4' energy: -64.281 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -43.904 tors. eta vs tors. theta energy: -70.544 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -929.497981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.497981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.106728 (E_RNA) where: Base-Base interactions energy: -638.594 where: short stacking energy: -260.978 Base-Backbone interact. energy: -3.040 local terms energy: -291.472094 where: bonds (distance) C4'-P energy: -55.536 bonds (distance) P-C4' energy: -62.684 flat angles C4'-P-C4' energy: -71.065 flat angles P-C4'-P energy: -39.813 tors. eta vs tors. theta energy: -62.374 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1467.844444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.844444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.642476 (E_RNA) where: Base-Base interactions energy: -1028.369 where: short stacking energy: -452.326 Base-Backbone interact. energy: 2.955 local terms energy: -443.228362 where: bonds (distance) C4'-P energy: -74.076 bonds (distance) P-C4' energy: -84.046 flat angles C4'-P-C4' energy: -92.987 flat angles P-C4'-P energy: -62.101 tors. eta vs tors. theta energy: -130.018 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1439.203447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.203447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.031768 (E_RNA) where: Base-Base interactions energy: -1011.345 where: short stacking energy: -420.206 Base-Backbone interact. energy: -0.723 local terms energy: -427.963871 where: bonds (distance) C4'-P energy: -69.867 bonds (distance) P-C4' energy: -76.002 flat angles C4'-P-C4' energy: -85.333 flat angles P-C4'-P energy: -67.994 tors. eta vs tors. theta energy: -128.768 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1386.639112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.639112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.166575 (E_RNA) where: Base-Base interactions energy: -980.561 where: short stacking energy: -425.908 Base-Backbone interact. energy: 0.057 local terms energy: -406.662050 where: bonds (distance) C4'-P energy: -71.698 bonds (distance) P-C4' energy: -72.657 flat angles C4'-P-C4' energy: -77.512 flat angles P-C4'-P energy: -54.860 tors. eta vs tors. theta energy: -129.936 Dist. restrs. and SS energy: 0.527 (S_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: 433 Temperature: 1.050000 Total energy: -1359.520266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.520266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.181087 (E_RNA) where: Base-Base interactions energy: -978.121 where: short stacking energy: -422.523 Base-Backbone interact. energy: 5.576 local terms energy: -387.635912 where: bonds (distance) C4'-P energy: -62.618 bonds (distance) P-C4' energy: -73.545 flat angles C4'-P-C4' energy: -77.137 flat angles P-C4'-P energy: -53.480 tors. eta vs tors. theta energy: -120.856 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1293.469956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.469956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.147320 (E_RNA) where: Base-Base interactions energy: -902.448 where: short stacking energy: -367.099 Base-Backbone interact. energy: -1.840 local terms energy: -389.859380 where: bonds (distance) C4'-P energy: -74.271 bonds (distance) P-C4' energy: -66.671 flat angles C4'-P-C4' energy: -85.509 flat angles P-C4'-P energy: -57.888 tors. eta vs tors. theta energy: -105.521 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1260.374879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.374879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.047587 (E_RNA) where: Base-Base interactions energy: -887.569 where: short stacking energy: -364.956 Base-Backbone interact. energy: -0.416 local terms energy: -373.062680 where: bonds (distance) C4'-P energy: -81.276 bonds (distance) P-C4' energy: -68.664 flat angles C4'-P-C4' energy: -73.738 flat angles P-C4'-P energy: -48.422 tors. eta vs tors. theta energy: -100.963 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1231.923322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.923322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.396038 (E_RNA) where: Base-Base interactions energy: -868.498 where: short stacking energy: -372.064 Base-Backbone interact. energy: 0.465 local terms energy: -365.362739 where: bonds (distance) C4'-P energy: -70.685 bonds (distance) P-C4' energy: -62.496 flat angles C4'-P-C4' energy: -75.748 flat angles P-C4'-P energy: -45.759 tors. eta vs tors. theta energy: -110.673 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1092.286199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.286199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.427124 (E_RNA) where: Base-Base interactions energy: -779.401 where: short stacking energy: -338.510 Base-Backbone interact. energy: -0.986 local terms energy: -314.039839 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -64.327 flat angles C4'-P-C4' energy: -61.136 flat angles P-C4'-P energy: -52.138 tors. eta vs tors. theta energy: -90.496 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -965.104900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.104900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.762835 (E_RNA) where: Base-Base interactions energy: -683.008 where: short stacking energy: -290.986 Base-Backbone interact. energy: -1.421 local terms energy: -298.333647 where: bonds (distance) C4'-P energy: -64.109 bonds (distance) P-C4' energy: -59.495 flat angles C4'-P-C4' energy: -54.390 flat angles P-C4'-P energy: -42.519 tors. eta vs tors. theta energy: -77.820 Dist. restrs. and SS energy: 17.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -940.368452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.368452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.130271 (E_RNA) where: Base-Base interactions energy: -656.512 where: short stacking energy: -259.503 Base-Backbone interact. energy: -2.470 local terms energy: -286.148670 where: bonds (distance) C4'-P energy: -58.450 bonds (distance) P-C4' energy: -62.274 flat angles C4'-P-C4' energy: -67.617 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -61.052 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1448.425675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.425675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.863532 (E_RNA) where: Base-Base interactions energy: -1019.585 where: short stacking energy: -443.093 Base-Backbone interact. energy: -1.699 local terms energy: -427.579608 where: bonds (distance) C4'-P energy: -60.576 bonds (distance) P-C4' energy: -78.324 flat angles C4'-P-C4' energy: -93.963 flat angles P-C4'-P energy: -63.415 tors. eta vs tors. theta energy: -131.302 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1431.453069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.453069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.697478 (E_RNA) where: Base-Base interactions energy: -991.159 where: short stacking energy: -427.722 Base-Backbone interact. energy: -3.056 local terms energy: -437.482850 where: bonds (distance) C4'-P energy: -76.312 bonds (distance) P-C4' energy: -82.495 flat angles C4'-P-C4' energy: -93.108 flat angles P-C4'-P energy: -64.646 tors. eta vs tors. theta energy: -120.922 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. 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: -1344.420279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.420279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.087800 (E_RNA) where: Base-Base interactions energy: -939.190 where: short stacking energy: -425.714 Base-Backbone interact. energy: -3.091 local terms energy: -402.806972 where: bonds (distance) C4'-P energy: -71.345 bonds (distance) P-C4' energy: -74.499 flat angles C4'-P-C4' energy: -81.943 flat angles P-C4'-P energy: -54.360 tors. eta vs tors. theta energy: -120.659 Dist. restrs. and SS energy: 0.668 (S_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: 434 Temperature: 1.050000 Total energy: -1341.926080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.926080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.534554 (E_RNA) where: Base-Base interactions energy: -936.675 where: short stacking energy: -405.252 Base-Backbone interact. energy: 0.344 local terms energy: -406.203818 where: bonds (distance) C4'-P energy: -73.412 bonds (distance) P-C4' energy: -72.699 flat angles C4'-P-C4' energy: -84.326 flat angles P-C4'-P energy: -55.373 tors. eta vs tors. theta energy: -120.394 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1282.218998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.218998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.812500 (E_RNA) where: Base-Base interactions energy: -912.032 where: short stacking energy: -388.737 Base-Backbone interact. energy: -2.632 local terms energy: -368.148794 where: bonds (distance) C4'-P energy: -61.085 bonds (distance) P-C4' energy: -64.302 flat angles C4'-P-C4' energy: -83.736 flat angles P-C4'-P energy: -46.872 tors. eta vs tors. theta energy: -112.154 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1241.492862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.492862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.130885 (E_RNA) where: Base-Base interactions energy: -892.429 where: short stacking energy: -367.567 Base-Backbone interact. energy: -1.529 local terms energy: -348.172594 where: bonds (distance) C4'-P energy: -57.907 bonds (distance) P-C4' energy: -57.424 flat angles C4'-P-C4' energy: -86.052 flat angles P-C4'-P energy: -45.838 tors. eta vs tors. theta energy: -100.951 Dist. restrs. and SS energy: 0.638 (S_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: 434 Temperature: 1.200000 Total energy: -1217.153732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.153732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.546967 (E_RNA) where: Base-Base interactions energy: -865.244 where: short stacking energy: -364.057 Base-Backbone interact. energy: -1.786 local terms energy: -350.516659 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -59.915 flat angles C4'-P-C4' energy: -83.754 flat angles P-C4'-P energy: -49.163 tors. eta vs tors. theta energy: -107.135 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1141.547620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.547620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.740448 (E_RNA) where: Base-Base interactions energy: -796.683 where: short stacking energy: -325.635 Base-Backbone interact. energy: -1.539 local terms energy: -344.517980 where: bonds (distance) C4'-P energy: -57.841 bonds (distance) P-C4' energy: -60.109 flat angles C4'-P-C4' energy: -84.265 flat angles P-C4'-P energy: -51.951 tors. eta vs tors. theta energy: -90.352 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1000.746290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.746290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.329402 (E_RNA) where: Base-Base interactions energy: -708.780 where: short stacking energy: -295.766 Base-Backbone interact. energy: 2.152 local terms energy: -303.701507 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -60.038 flat angles C4'-P-C4' energy: -66.247 flat angles P-C4'-P energy: -46.086 tors. eta vs tors. theta energy: -81.283 Dist. restrs. and SS energy: 9.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -948.478110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.478110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.517733 (E_RNA) where: Base-Base interactions energy: -675.226 where: short stacking energy: -274.895 Base-Backbone interact. energy: -2.146 local terms energy: -276.145167 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -73.143 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -61.146 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1468.422476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.422476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.754412 (E_RNA) where: Base-Base interactions energy: -1028.127 where: short stacking energy: -447.332 Base-Backbone interact. energy: -0.050 local terms energy: -440.577737 where: bonds (distance) C4'-P energy: -75.871 bonds (distance) P-C4' energy: -79.730 flat angles C4'-P-C4' energy: -89.876 flat angles P-C4'-P energy: -63.091 tors. eta vs tors. theta energy: -132.009 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1407.846704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.846704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.236340 (E_RNA) where: Base-Base interactions energy: -1002.009 where: short stacking energy: -434.480 Base-Backbone interact. energy: -0.742 local terms energy: -405.485428 where: bonds (distance) C4'-P energy: -73.461 bonds (distance) P-C4' energy: -79.123 flat angles C4'-P-C4' energy: -80.428 flat angles P-C4'-P energy: -55.484 tors. eta vs tors. theta energy: -116.990 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. 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: -1344.599822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.599822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.123030 (E_RNA) where: Base-Base interactions energy: -931.535 where: short stacking energy: -414.305 Base-Backbone interact. energy: -2.832 local terms energy: -410.755682 where: bonds (distance) C4'-P energy: -76.004 bonds (distance) P-C4' energy: -66.675 flat angles C4'-P-C4' energy: -80.046 flat angles P-C4'-P energy: -67.612 tors. eta vs tors. theta energy: -120.419 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1343.244166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.244166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.966993 (E_RNA) where: Base-Base interactions energy: -956.211 where: short stacking energy: -413.376 Base-Backbone interact. energy: -0.753 local terms energy: -387.003258 where: bonds (distance) C4'-P energy: -74.383 bonds (distance) P-C4' energy: -68.812 flat angles C4'-P-C4' energy: -78.230 flat angles P-C4'-P energy: -48.534 tors. eta vs tors. theta energy: -117.044 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1312.995833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.995833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.020687 (E_RNA) where: Base-Base interactions energy: -913.354 where: short stacking energy: -400.864 Base-Backbone interact. energy: -0.584 local terms energy: -400.083075 where: bonds (distance) C4'-P energy: -72.492 bonds (distance) P-C4' energy: -75.146 flat angles C4'-P-C4' energy: -81.801 flat angles P-C4'-P energy: -55.878 tors. eta vs tors. theta energy: -114.767 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. 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: -1250.133144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.133144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.402499 (E_RNA) where: Base-Base interactions energy: -879.982 where: short stacking energy: -374.967 Base-Backbone interact. energy: 1.438 local terms energy: -371.857855 where: bonds (distance) C4'-P energy: -76.472 bonds (distance) P-C4' energy: -68.661 flat angles C4'-P-C4' energy: -76.273 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -108.066 Dist. restrs. and SS energy: 0.269 (S_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: 435 Temperature: 1.200000 Total energy: -1215.754834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.754834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.140472 (E_RNA) where: Base-Base interactions energy: -878.302 where: short stacking energy: -351.398 Base-Backbone interact. energy: -1.701 local terms energy: -337.137247 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -65.122 flat angles C4'-P-C4' energy: -85.783 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -100.492 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1105.959681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.959681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.420689 (E_RNA) where: Base-Base interactions energy: -794.895 where: short stacking energy: -313.409 Base-Backbone interact. energy: -0.121 local terms energy: -312.404969 where: bonds (distance) C4'-P energy: -60.707 bonds (distance) P-C4' energy: -62.246 flat angles C4'-P-C4' energy: -70.797 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -82.128 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -970.214345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.214345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.823381 (E_RNA) where: Base-Base interactions energy: -665.625 where: short stacking energy: -272.066 Base-Backbone interact. energy: -0.919 local terms energy: -308.279573 where: bonds (distance) C4'-P energy: -66.222 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -67.477 flat angles P-C4'-P energy: -49.500 tors. eta vs tors. theta energy: -71.139 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -947.914359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.914359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.504962 (E_RNA) where: Base-Base interactions energy: -663.824 where: short stacking energy: -271.013 Base-Backbone interact. energy: 5.041 local terms energy: -291.722533 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -66.906 flat angles C4'-P-C4' energy: -68.953 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -69.501 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1443.739908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.739908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.322212 (E_RNA) where: Base-Base interactions energy: -1022.421 where: short stacking energy: -452.445 Base-Backbone interact. energy: -2.509 local terms energy: -419.391986 where: bonds (distance) C4'-P energy: -71.127 bonds (distance) P-C4' energy: -77.193 flat angles C4'-P-C4' energy: -90.051 flat angles P-C4'-P energy: -56.190 tors. eta vs tors. theta energy: -124.830 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1429.676594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.676594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.115881 (E_RNA) where: Base-Base interactions energy: -1006.866 where: short stacking energy: -446.638 Base-Backbone interact. energy: 0.018 local terms energy: -423.267276 where: bonds (distance) C4'-P energy: -71.139 bonds (distance) P-C4' energy: -70.887 flat angles C4'-P-C4' energy: -90.202 flat angles P-C4'-P energy: -65.189 tors. eta vs tors. theta energy: -125.851 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1354.561852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.561852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.786411 (E_RNA) where: Base-Base interactions energy: -941.931 where: short stacking energy: -420.710 Base-Backbone interact. energy: 2.790 local terms energy: -415.645207 where: bonds (distance) C4'-P energy: -81.225 bonds (distance) P-C4' energy: -73.464 flat angles C4'-P-C4' energy: -84.927 flat angles P-C4'-P energy: -56.109 tors. eta vs tors. theta energy: -119.921 Dist. restrs. and SS energy: 0.225 (S_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: 436 Temperature: 1.050000 Total energy: -1400.922803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.922803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.523921 (E_RNA) where: Base-Base interactions energy: -976.209 where: short stacking energy: -424.494 Base-Backbone interact. energy: -3.057 local terms energy: -422.258649 where: bonds (distance) C4'-P energy: -62.334 bonds (distance) P-C4' energy: -75.165 flat angles C4'-P-C4' energy: -90.125 flat angles P-C4'-P energy: -65.088 tors. eta vs tors. theta energy: -129.546 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1287.119842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.119842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.745317 (E_RNA) where: Base-Base interactions energy: -895.384 where: short stacking energy: -378.546 Base-Backbone interact. energy: -0.955 local terms energy: -391.406210 where: bonds (distance) C4'-P energy: -76.338 bonds (distance) P-C4' energy: -80.174 flat angles C4'-P-C4' energy: -80.485 flat angles P-C4'-P energy: -48.715 tors. eta vs tors. theta energy: -105.695 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1282.535405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.535405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.348591 (E_RNA) where: Base-Base interactions energy: -909.953 where: short stacking energy: -384.540 Base-Backbone interact. energy: -0.491 local terms energy: -372.904526 where: bonds (distance) C4'-P energy: -59.615 bonds (distance) P-C4' energy: -65.401 flat angles C4'-P-C4' energy: -87.735 flat angles P-C4'-P energy: -48.767 tors. eta vs tors. theta energy: -111.387 Dist. restrs. and SS energy: 0.813 (S_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: 436 Temperature: 1.200000 Total energy: -1182.125611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.125611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.665430 (E_RNA) where: Base-Base interactions energy: -837.953 where: short stacking energy: -331.077 Base-Backbone interact. energy: -1.083 local terms energy: -343.629994 where: bonds (distance) C4'-P energy: -59.144 bonds (distance) P-C4' energy: -66.554 flat angles C4'-P-C4' energy: -85.184 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -96.040 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1124.298268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.298268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.100818 (E_RNA) where: Base-Base interactions energy: -788.398 where: short stacking energy: -319.980 Base-Backbone interact. energy: 4.030 local terms energy: -342.732481 where: bonds (distance) C4'-P energy: -71.096 bonds (distance) P-C4' energy: -65.002 flat angles C4'-P-C4' energy: -68.888 flat angles P-C4'-P energy: -48.761 tors. eta vs tors. theta energy: -88.985 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. 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: -1025.655922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.655922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.454545 (E_RNA) where: Base-Base interactions energy: -714.359 where: short stacking energy: -297.403 Base-Backbone interact. energy: 0.348 local terms energy: -313.443237 where: bonds (distance) C4'-P energy: -59.331 bonds (distance) P-C4' energy: -70.800 flat angles C4'-P-C4' energy: -72.935 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -78.160 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -938.477870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.477870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.549596 (E_RNA) where: Base-Base interactions energy: -664.908 where: short stacking energy: -262.995 Base-Backbone interact. energy: -2.187 local terms energy: -274.455111 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -60.218 flat angles C4'-P-C4' energy: -58.870 flat angles P-C4'-P energy: -48.515 tors. eta vs tors. theta energy: -54.091 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1436.819647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.819647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.589731 (E_RNA) where: Base-Base interactions energy: -1015.691 where: short stacking energy: -433.188 Base-Backbone interact. energy: -0.470 local terms energy: -421.428699 where: bonds (distance) C4'-P energy: -78.425 bonds (distance) P-C4' energy: -76.095 flat angles C4'-P-C4' energy: -88.237 flat angles P-C4'-P energy: -50.005 tors. eta vs tors. theta energy: -128.666 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1398.906408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.906408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.369377 (E_RNA) where: Base-Base interactions energy: -987.259 where: short stacking energy: -427.960 Base-Backbone interact. energy: -1.643 local terms energy: -410.466964 where: bonds (distance) C4'-P energy: -69.691 bonds (distance) P-C4' energy: -76.619 flat angles C4'-P-C4' energy: -89.993 flat angles P-C4'-P energy: -52.756 tors. eta vs tors. theta energy: -121.408 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1359.325640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.325640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.701635 (E_RNA) where: Base-Base interactions energy: -937.641 where: short stacking energy: -421.301 Base-Backbone interact. energy: 1.814 local terms energy: -423.875316 where: bonds (distance) C4'-P energy: -73.683 bonds (distance) P-C4' energy: -88.186 flat angles C4'-P-C4' energy: -82.106 flat angles P-C4'-P energy: -59.195 tors. eta vs tors. theta energy: -120.705 Dist. restrs. and SS energy: 0.376 (S_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: 437 Temperature: 1.050000 Total energy: -1369.522194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.522194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.147273 (E_RNA) where: Base-Base interactions energy: -958.087 where: short stacking energy: -423.222 Base-Backbone interact. energy: -2.234 local terms energy: -409.826249 where: bonds (distance) C4'-P energy: -67.425 bonds (distance) P-C4' energy: -70.269 flat angles C4'-P-C4' energy: -86.380 flat angles P-C4'-P energy: -60.533 tors. eta vs tors. theta energy: -125.218 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1274.761322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.761322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.804838 (E_RNA) where: Base-Base interactions energy: -893.608 where: short stacking energy: -363.582 Base-Backbone interact. energy: -0.500 local terms energy: -381.696879 where: bonds (distance) C4'-P energy: -84.323 bonds (distance) P-C4' energy: -68.884 flat angles C4'-P-C4' energy: -78.981 flat angles P-C4'-P energy: -51.910 tors. eta vs tors. theta energy: -97.599 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1261.851487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.851487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.268466 (E_RNA) where: Base-Base interactions energy: -896.625 where: short stacking energy: -370.546 Base-Backbone interact. energy: 1.726 local terms energy: -367.369690 where: bonds (distance) C4'-P energy: -73.602 bonds (distance) P-C4' energy: -66.203 flat angles C4'-P-C4' energy: -72.567 flat angles P-C4'-P energy: -43.438 tors. eta vs tors. theta energy: -111.560 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. 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: -1223.887891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.887891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.322367 (E_RNA) where: Base-Base interactions energy: -865.191 where: short stacking energy: -352.957 Base-Backbone interact. energy: -3.231 local terms energy: -356.900357 where: bonds (distance) C4'-P energy: -57.576 bonds (distance) P-C4' energy: -56.040 flat angles C4'-P-C4' energy: -85.502 flat angles P-C4'-P energy: -57.160 tors. eta vs tors. theta energy: -100.623 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1095.090124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.090124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.484843 (E_RNA) where: Base-Base interactions energy: -783.889 where: short stacking energy: -302.920 Base-Backbone interact. energy: -0.194 local terms energy: -312.401885 where: bonds (distance) C4'-P energy: -61.952 bonds (distance) P-C4' energy: -63.461 flat angles C4'-P-C4' energy: -68.118 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -78.173 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -986.948906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.948906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.161848 (E_RNA) where: Base-Base interactions energy: -683.859 where: short stacking energy: -284.615 Base-Backbone interact. energy: -1.256 local terms energy: -307.046765 where: bonds (distance) C4'-P energy: -58.644 bonds (distance) P-C4' energy: -64.579 flat angles C4'-P-C4' energy: -70.211 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -79.229 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -935.842806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.842806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.022389 (E_RNA) where: Base-Base interactions energy: -645.190 where: short stacking energy: -253.400 Base-Backbone interact. energy: -2.357 local terms energy: -292.475515 where: bonds (distance) C4'-P energy: -48.259 bonds (distance) P-C4' energy: -64.785 flat angles C4'-P-C4' energy: -69.469 flat angles P-C4'-P energy: -44.930 tors. eta vs tors. theta energy: -65.032 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1439.993878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.993878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.694242 (E_RNA) where: Base-Base interactions energy: -1014.416 where: short stacking energy: -439.175 Base-Backbone interact. energy: -1.600 local terms energy: -424.677769 where: bonds (distance) C4'-P energy: -71.790 bonds (distance) P-C4' energy: -81.346 flat angles C4'-P-C4' energy: -90.073 flat angles P-C4'-P energy: -57.914 tors. eta vs tors. theta energy: -123.555 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1414.878723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.878723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.463166 (E_RNA) where: Base-Base interactions energy: -993.841 where: short stacking energy: -432.596 Base-Backbone interact. energy: -1.590 local terms energy: -420.032217 where: bonds (distance) C4'-P energy: -69.036 bonds (distance) P-C4' energy: -82.249 flat angles C4'-P-C4' energy: -82.017 flat angles P-C4'-P energy: -58.935 tors. eta vs tors. theta energy: -127.796 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. 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: -1387.882762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.882762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.066598 (E_RNA) where: Base-Base interactions energy: -966.273 where: short stacking energy: -429.286 Base-Backbone interact. energy: 0.832 local terms energy: -422.626191 where: bonds (distance) C4'-P energy: -68.264 bonds (distance) P-C4' energy: -80.934 flat angles C4'-P-C4' energy: -88.567 flat angles P-C4'-P energy: -58.379 tors. eta vs tors. theta energy: -126.483 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1355.728181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.728181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.075684 (E_RNA) where: Base-Base interactions energy: -967.022 where: short stacking energy: -418.552 Base-Backbone interact. energy: 1.906 local terms energy: -390.960263 where: bonds (distance) C4'-P energy: -69.522 bonds (distance) P-C4' energy: -56.015 flat angles C4'-P-C4' energy: -80.699 flat angles P-C4'-P energy: -59.936 tors. eta vs tors. theta energy: -124.788 Dist. restrs. and SS energy: 0.348 (S_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: 438 Temperature: 1.100000 Total energy: -1289.835995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.835995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.859860 (E_RNA) where: Base-Base interactions energy: -914.854 where: short stacking energy: -370.898 Base-Backbone interact. energy: -0.721 local terms energy: -375.285155 where: bonds (distance) C4'-P energy: -69.611 bonds (distance) P-C4' energy: -72.563 flat angles C4'-P-C4' energy: -79.624 flat angles P-C4'-P energy: -46.160 tors. eta vs tors. theta energy: -107.328 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1259.483746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.483746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.118921 (E_RNA) where: Base-Base interactions energy: -888.255 where: short stacking energy: -368.076 Base-Backbone interact. energy: -2.446 local terms energy: -369.417494 where: bonds (distance) C4'-P energy: -62.856 bonds (distance) P-C4' energy: -68.683 flat angles C4'-P-C4' energy: -78.849 flat angles P-C4'-P energy: -50.917 tors. eta vs tors. theta energy: -108.112 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. 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: -1224.862985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.862985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.769159 (E_RNA) where: Base-Base interactions energy: -858.169 where: short stacking energy: -343.659 Base-Backbone interact. energy: -0.098 local terms energy: -367.501646 where: bonds (distance) C4'-P energy: -72.690 bonds (distance) P-C4' energy: -77.362 flat angles C4'-P-C4' energy: -70.817 flat angles P-C4'-P energy: -43.223 tors. eta vs tors. theta energy: -103.410 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1114.263090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.263090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.095858 (E_RNA) where: Base-Base interactions energy: -780.670 where: short stacking energy: -329.932 Base-Backbone interact. energy: -1.698 local terms energy: -334.728175 where: bonds (distance) C4'-P energy: -72.056 bonds (distance) P-C4' energy: -67.721 flat angles C4'-P-C4' energy: -66.022 flat angles P-C4'-P energy: -40.541 tors. eta vs tors. theta energy: -88.388 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -979.206646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.206646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.721788 (E_RNA) where: Base-Base interactions energy: -698.615 where: short stacking energy: -273.091 Base-Backbone interact. energy: -1.907 local terms energy: -290.199604 where: bonds (distance) C4'-P energy: -68.416 bonds (distance) P-C4' energy: -54.611 flat angles C4'-P-C4' energy: -60.284 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -68.392 Dist. restrs. and SS energy: 11.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -955.424999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.424999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.821270 (E_RNA) where: Base-Base interactions energy: -658.957 where: short stacking energy: -264.173 Base-Backbone interact. energy: -0.900 local terms energy: -298.964401 where: bonds (distance) C4'-P energy: -65.269 bonds (distance) P-C4' energy: -57.398 flat angles C4'-P-C4' energy: -65.144 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -67.669 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1451.586997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.586997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.323067 (E_RNA) where: Base-Base interactions energy: -1023.786 where: short stacking energy: -446.150 Base-Backbone interact. energy: -2.592 local terms energy: -425.944902 where: bonds (distance) C4'-P energy: -71.851 bonds (distance) P-C4' energy: -79.737 flat angles C4'-P-C4' energy: -88.113 flat angles P-C4'-P energy: -61.483 tors. eta vs tors. theta energy: -124.761 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. 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: -1389.947140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.947140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.425914 (E_RNA) where: Base-Base interactions energy: -974.208 where: short stacking energy: -429.354 Base-Backbone interact. energy: -1.268 local terms energy: -414.949635 where: bonds (distance) C4'-P energy: -76.027 bonds (distance) P-C4' energy: -72.891 flat angles C4'-P-C4' energy: -81.817 flat angles P-C4'-P energy: -65.717 tors. eta vs tors. theta energy: -118.498 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1397.708057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.708057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.061847 (E_RNA) where: Base-Base interactions energy: -974.087 where: short stacking energy: -440.176 Base-Backbone interact. energy: 0.258 local terms energy: -424.233013 where: bonds (distance) C4'-P energy: -68.886 bonds (distance) P-C4' energy: -80.106 flat angles C4'-P-C4' energy: -91.278 flat angles P-C4'-P energy: -56.157 tors. eta vs tors. theta energy: -127.807 Dist. restrs. and SS energy: 0.354 (S_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: 439 Temperature: 1.050000 Total energy: -1326.717142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.717142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.547091 (E_RNA) where: Base-Base interactions energy: -931.299 where: short stacking energy: -402.227 Base-Backbone interact. energy: -0.887 local terms energy: -395.361742 where: bonds (distance) C4'-P energy: -68.915 bonds (distance) P-C4' energy: -71.198 flat angles C4'-P-C4' energy: -80.917 flat angles P-C4'-P energy: -60.912 tors. eta vs tors. theta energy: -113.419 Dist. restrs. and SS energy: 0.830 (S_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: -1296.379403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.379403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.732713 (E_RNA) where: Base-Base interactions energy: -922.917 where: short stacking energy: -398.002 Base-Backbone interact. energy: -1.224 local terms energy: -373.591470 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -72.986 flat angles C4'-P-C4' energy: -89.739 flat angles P-C4'-P energy: -46.282 tors. eta vs tors. theta energy: -113.203 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1256.779135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.779135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.668437 (E_RNA) where: Base-Base interactions energy: -893.074 where: short stacking energy: -361.767 Base-Backbone interact. energy: 1.401 local terms energy: -365.994949 where: bonds (distance) C4'-P energy: -59.647 bonds (distance) P-C4' energy: -68.869 flat angles C4'-P-C4' energy: -77.063 flat angles P-C4'-P energy: -50.084 tors. eta vs tors. theta energy: -110.333 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. 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: -1238.874947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.874947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.191558 (E_RNA) where: Base-Base interactions energy: -883.427 where: short stacking energy: -377.410 Base-Backbone interact. energy: -0.500 local terms energy: -356.264439 where: bonds (distance) C4'-P energy: -61.979 bonds (distance) P-C4' energy: -66.552 flat angles C4'-P-C4' energy: -79.493 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -115.247 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1113.889519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.889519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.788001 (E_RNA) where: Base-Base interactions energy: -787.977 where: short stacking energy: -320.352 Base-Backbone interact. energy: 0.764 local terms energy: -327.574840 where: bonds (distance) C4'-P energy: -59.161 bonds (distance) P-C4' energy: -70.613 flat angles C4'-P-C4' energy: -74.913 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -87.670 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -990.549177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.549177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.535109 (E_RNA) where: Base-Base interactions energy: -712.072 where: short stacking energy: -284.222 Base-Backbone interact. energy: 1.201 local terms energy: -287.664443 where: bonds (distance) C4'-P energy: -67.310 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -67.826 flat angles P-C4'-P energy: -38.563 tors. eta vs tors. theta energy: -66.813 Dist. restrs. and SS energy: 7.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -969.953539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.953539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.756672 (E_RNA) where: Base-Base interactions energy: -693.409 where: short stacking energy: -293.546 Base-Backbone interact. energy: -1.533 local terms energy: -276.815178 where: bonds (distance) C4'-P energy: -49.574 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -58.120 flat angles P-C4'-P energy: -46.801 tors. eta vs tors. theta energy: -72.840 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1458.007125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.007125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.136372 (E_RNA) where: Base-Base interactions energy: -1032.318 where: short stacking energy: -452.718 Base-Backbone interact. energy: -3.078 local terms energy: -423.739651 where: bonds (distance) C4'-P energy: -74.272 bonds (distance) P-C4' energy: -72.228 flat angles C4'-P-C4' energy: -91.435 flat angles P-C4'-P energy: -56.332 tors. eta vs tors. theta energy: -129.473 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. 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: -1392.436986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.436986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.236511 (E_RNA) where: Base-Base interactions energy: -976.836 where: short stacking energy: -429.438 Base-Backbone interact. energy: 1.772 local terms energy: -418.172693 where: bonds (distance) C4'-P energy: -76.573 bonds (distance) P-C4' energy: -67.020 flat angles C4'-P-C4' energy: -91.972 flat angles P-C4'-P energy: -57.455 tors. eta vs tors. theta energy: -125.152 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1372.043812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.043812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.617972 (E_RNA) where: Base-Base interactions energy: -984.195 where: short stacking energy: -411.394 Base-Backbone interact. energy: -1.517 local terms energy: -386.906161 where: bonds (distance) C4'-P energy: -73.340 bonds (distance) P-C4' energy: -60.021 flat angles C4'-P-C4' energy: -84.242 flat angles P-C4'-P energy: -55.094 tors. eta vs tors. theta energy: -114.209 Dist. restrs. and SS energy: 0.574 (S_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: 440 Temperature: 1.050000 Total energy: -1335.188528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.188528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.988292 (E_RNA) where: Base-Base interactions energy: -962.028 where: short stacking energy: -408.495 Base-Backbone interact. energy: -0.588 local terms energy: -373.372351 where: bonds (distance) C4'-P energy: -57.646 bonds (distance) P-C4' energy: -60.519 flat angles C4'-P-C4' energy: -85.354 flat angles P-C4'-P energy: -54.797 tors. eta vs tors. theta energy: -115.056 Dist. restrs. and SS energy: 0.800 (S_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: -1309.392918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.392918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.514978 (E_RNA) where: Base-Base interactions energy: -929.013 where: short stacking energy: -408.449 Base-Backbone interact. energy: -0.599 local terms energy: -380.903626 where: bonds (distance) C4'-P energy: -61.246 bonds (distance) P-C4' energy: -81.987 flat angles C4'-P-C4' energy: -78.617 flat angles P-C4'-P energy: -50.223 tors. eta vs tors. theta energy: -108.831 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1287.468353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.468353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.228588 (E_RNA) where: Base-Base interactions energy: -910.223 where: short stacking energy: -388.691 Base-Backbone interact. energy: -1.876 local terms energy: -376.130096 where: bonds (distance) C4'-P energy: -69.160 bonds (distance) P-C4' energy: -61.744 flat angles C4'-P-C4' energy: -79.604 flat angles P-C4'-P energy: -55.307 tors. eta vs tors. theta energy: -110.314 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. 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: -1217.181905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.181905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.629026 (E_RNA) where: Base-Base interactions energy: -855.307 where: short stacking energy: -376.953 Base-Backbone interact. energy: 3.441 local terms energy: -365.762602 where: bonds (distance) C4'-P energy: -64.967 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -69.209 flat angles P-C4'-P energy: -54.609 tors. eta vs tors. theta energy: -118.854 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1099.509073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.509073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.311758 (E_RNA) where: Base-Base interactions energy: -761.713 where: short stacking energy: -316.392 Base-Backbone interact. energy: -0.589 local terms energy: -340.010178 where: bonds (distance) C4'-P energy: -70.249 bonds (distance) P-C4' energy: -68.190 flat angles C4'-P-C4' energy: -69.150 flat angles P-C4'-P energy: -44.888 tors. eta vs tors. theta energy: -87.534 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1035.308997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.308997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.959394 (E_RNA) where: Base-Base interactions energy: -711.787 where: short stacking energy: -289.166 Base-Backbone interact. energy: -1.460 local terms energy: -323.711853 where: bonds (distance) C4'-P energy: -59.536 bonds (distance) P-C4' energy: -66.581 flat angles C4'-P-C4' energy: -76.723 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -87.833 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -941.826058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.826058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.256918 (E_RNA) where: Base-Base interactions energy: -666.937 where: short stacking energy: -262.035 Base-Backbone interact. energy: -1.036 local terms energy: -281.283451 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -59.714 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -44.557 tors. eta vs tors. theta energy: -72.067 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1487.492360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.492360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.055443 (E_RNA) where: Base-Base interactions energy: -1060.353 where: short stacking energy: -453.146 Base-Backbone interact. energy: -2.544 local terms energy: -425.158866 where: bonds (distance) C4'-P energy: -76.083 bonds (distance) P-C4' energy: -74.275 flat angles C4'-P-C4' energy: -89.090 flat angles P-C4'-P energy: -58.231 tors. eta vs tors. theta energy: -127.480 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1415.912356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.912356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.583694 (E_RNA) where: Base-Base interactions energy: -995.228 where: short stacking energy: -424.332 Base-Backbone interact. energy: -0.559 local terms energy: -420.796887 where: bonds (distance) C4'-P energy: -85.102 bonds (distance) P-C4' energy: -77.382 flat angles C4'-P-C4' energy: -86.716 flat angles P-C4'-P energy: -55.439 tors. eta vs tors. theta energy: -116.157 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. 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: -1346.177705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.177705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.850782 (E_RNA) where: Base-Base interactions energy: -945.542 where: short stacking energy: -419.012 Base-Backbone interact. energy: -2.426 local terms energy: -398.883359 where: bonds (distance) C4'-P energy: -70.365 bonds (distance) P-C4' energy: -73.433 flat angles C4'-P-C4' energy: -86.797 flat angles P-C4'-P energy: -55.354 tors. eta vs tors. theta energy: -112.935 Dist. restrs. and SS energy: 0.673 (S_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: 441 Temperature: 1.050000 Total energy: -1357.556023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.556023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.292334 (E_RNA) where: Base-Base interactions energy: -959.841 where: short stacking energy: -418.109 Base-Backbone interact. energy: -1.866 local terms energy: -396.584764 where: bonds (distance) C4'-P energy: -67.225 bonds (distance) P-C4' energy: -75.172 flat angles C4'-P-C4' energy: -76.514 flat angles P-C4'-P energy: -58.711 tors. eta vs tors. theta energy: -118.962 Dist. restrs. and SS energy: 0.736 (S_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: 441 Temperature: 1.100000 Total energy: -1292.645855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.645855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.208666 (E_RNA) where: Base-Base interactions energy: -925.043 where: short stacking energy: -388.268 Base-Backbone interact. energy: -1.323 local terms energy: -366.842400 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -67.960 flat angles C4'-P-C4' energy: -81.454 flat angles P-C4'-P energy: -54.914 tors. eta vs tors. theta energy: -111.842 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1257.549792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.549792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.003097 (E_RNA) where: Base-Base interactions energy: -901.137 where: short stacking energy: -383.960 Base-Backbone interact. energy: 0.262 local terms energy: -357.128587 where: bonds (distance) C4'-P energy: -59.474 bonds (distance) P-C4' energy: -62.301 flat angles C4'-P-C4' energy: -80.617 flat angles P-C4'-P energy: -46.463 tors. eta vs tors. theta energy: -108.274 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. 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: -1197.206066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.206066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.609394 (E_RNA) where: Base-Base interactions energy: -850.819 where: short stacking energy: -352.598 Base-Backbone interact. energy: -1.497 local terms energy: -346.293021 where: bonds (distance) C4'-P energy: -68.647 bonds (distance) P-C4' energy: -64.316 flat angles C4'-P-C4' energy: -75.700 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -99.660 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1132.992063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.992063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.639060 (E_RNA) where: Base-Base interactions energy: -805.966 where: short stacking energy: -343.501 Base-Backbone interact. energy: -0.035 local terms energy: -327.637953 where: bonds (distance) C4'-P energy: -56.474 bonds (distance) P-C4' energy: -68.808 flat angles C4'-P-C4' energy: -71.513 flat angles P-C4'-P energy: -43.804 tors. eta vs tors. theta energy: -87.039 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -974.008543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.008543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.997227 (E_RNA) where: Base-Base interactions energy: -675.101 where: short stacking energy: -273.463 Base-Backbone interact. energy: 4.538 local terms energy: -305.434133 where: bonds (distance) C4'-P energy: -64.298 bonds (distance) P-C4' energy: -56.312 flat angles C4'-P-C4' energy: -77.704 flat angles P-C4'-P energy: -36.733 tors. eta vs tors. theta energy: -70.386 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -925.395555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.395555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.190271 (E_RNA) where: Base-Base interactions energy: -632.844 where: short stacking energy: -266.101 Base-Backbone interact. energy: 2.682 local terms energy: -300.028721 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -65.789 flat angles C4'-P-C4' energy: -58.095 flat angles P-C4'-P energy: -51.291 tors. eta vs tors. theta energy: -60.731 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1468.812026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.812026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.474285 (E_RNA) where: Base-Base interactions energy: -1054.157 where: short stacking energy: -443.270 Base-Backbone interact. energy: 1.616 local terms energy: -416.932946 where: bonds (distance) C4'-P energy: -73.135 bonds (distance) P-C4' energy: -72.410 flat angles C4'-P-C4' energy: -92.356 flat angles P-C4'-P energy: -53.171 tors. eta vs tors. theta energy: -125.861 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1417.442605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.442605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.423183 (E_RNA) where: Base-Base interactions energy: -1008.889 where: short stacking energy: -427.962 Base-Backbone interact. energy: -0.357 local terms energy: -409.176458 where: bonds (distance) C4'-P energy: -71.570 bonds (distance) P-C4' energy: -63.606 flat angles C4'-P-C4' energy: -90.010 flat angles P-C4'-P energy: -59.380 tors. eta vs tors. theta energy: -124.610 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1344.852573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.852573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.397180 (E_RNA) where: Base-Base interactions energy: -954.795 where: short stacking energy: -422.592 Base-Backbone interact. energy: -2.617 local terms energy: -387.984760 where: bonds (distance) C4'-P energy: -65.203 bonds (distance) P-C4' energy: -75.475 flat angles C4'-P-C4' energy: -74.210 flat angles P-C4'-P energy: -56.258 tors. eta vs tors. theta energy: -116.839 Dist. restrs. and SS energy: 0.545 (S_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: 442 Temperature: 1.050000 Total energy: -1353.746722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.746722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.950941 (E_RNA) where: Base-Base interactions energy: -970.259 where: short stacking energy: -426.052 Base-Backbone interact. energy: -0.767 local terms energy: -383.925398 where: bonds (distance) C4'-P energy: -69.144 bonds (distance) P-C4' energy: -65.588 flat angles C4'-P-C4' energy: -78.834 flat angles P-C4'-P energy: -47.194 tors. eta vs tors. theta energy: -123.165 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. 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: -1280.238329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.238329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.987779 (E_RNA) where: Base-Base interactions energy: -905.159 where: short stacking energy: -380.777 Base-Backbone interact. energy: -1.908 local terms energy: -373.921588 where: bonds (distance) C4'-P energy: -64.095 bonds (distance) P-C4' energy: -63.820 flat angles C4'-P-C4' energy: -76.028 flat angles P-C4'-P energy: -54.333 tors. eta vs tors. theta energy: -115.646 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1248.419785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.419785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.294160 (E_RNA) where: Base-Base interactions energy: -886.513 where: short stacking energy: -379.077 Base-Backbone interact. energy: -1.928 local terms energy: -360.852388 where: bonds (distance) C4'-P energy: -66.063 bonds (distance) P-C4' energy: -71.456 flat angles C4'-P-C4' energy: -72.668 flat angles P-C4'-P energy: -43.951 tors. eta vs tors. theta energy: -106.714 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. 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: -1229.066493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.066493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.239198 (E_RNA) where: Base-Base interactions energy: -873.242 where: short stacking energy: -352.173 Base-Backbone interact. energy: 0.196 local terms energy: -357.193622 where: bonds (distance) C4'-P energy: -66.034 bonds (distance) P-C4' energy: -71.580 flat angles C4'-P-C4' energy: -74.243 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -106.795 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1108.428305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.428305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.603579 (E_RNA) where: Base-Base interactions energy: -774.345 where: short stacking energy: -323.846 Base-Backbone interact. energy: 1.976 local terms energy: -338.234695 where: bonds (distance) C4'-P energy: -66.319 bonds (distance) P-C4' energy: -65.382 flat angles C4'-P-C4' energy: -79.591 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -90.374 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. 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: -993.901735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.901735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.412310 (E_RNA) where: Base-Base interactions energy: -718.719 where: short stacking energy: -290.641 Base-Backbone interact. energy: -1.035 local terms energy: -276.658636 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -61.077 flat angles C4'-P-C4' energy: -61.402 flat angles P-C4'-P energy: -41.330 tors. eta vs tors. theta energy: -68.709 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -955.547975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.547975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.365007 (E_RNA) where: Base-Base interactions energy: -676.026 where: short stacking energy: -276.216 Base-Backbone interact. energy: 0.436 local terms energy: -287.775477 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -64.626 flat angles C4'-P-C4' energy: -67.876 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -75.559 Dist. restrs. and SS energy: 7.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1436.491255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.491255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.593135 (E_RNA) where: Base-Base interactions energy: -1023.793 where: short stacking energy: -436.253 Base-Backbone interact. energy: -1.261 local terms energy: -411.539248 where: bonds (distance) C4'-P energy: -73.330 bonds (distance) P-C4' energy: -66.309 flat angles C4'-P-C4' energy: -85.287 flat angles P-C4'-P energy: -62.283 tors. eta vs tors. theta energy: -124.330 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1395.448993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.448993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.746263 (E_RNA) where: Base-Base interactions energy: -973.568 where: short stacking energy: -423.526 Base-Backbone interact. energy: 2.238 local terms energy: -424.416486 where: bonds (distance) C4'-P energy: -61.806 bonds (distance) P-C4' energy: -78.574 flat angles C4'-P-C4' energy: -94.537 flat angles P-C4'-P energy: -62.232 tors. eta vs tors. theta energy: -127.267 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1361.578781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.578781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.377818 (E_RNA) where: Base-Base interactions energy: -952.747 where: short stacking energy: -414.289 Base-Backbone interact. energy: -0.338 local terms energy: -409.292679 where: bonds (distance) C4'-P energy: -68.347 bonds (distance) P-C4' energy: -67.668 flat angles C4'-P-C4' energy: -88.246 flat angles P-C4'-P energy: -62.041 tors. eta vs tors. theta energy: -122.990 Dist. restrs. and SS energy: 0.799 (S_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: 443 Temperature: 1.050000 Total energy: -1356.793144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.793144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.442226 (E_RNA) where: Base-Base interactions energy: -965.175 where: short stacking energy: -410.719 Base-Backbone interact. energy: 0.191 local terms energy: -392.458842 where: bonds (distance) C4'-P energy: -63.710 bonds (distance) P-C4' energy: -65.101 flat angles C4'-P-C4' energy: -83.773 flat angles P-C4'-P energy: -58.840 tors. eta vs tors. theta energy: -121.034 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. 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: -1293.838577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.838577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.120580 (E_RNA) where: Base-Base interactions energy: -905.420 where: short stacking energy: -378.803 Base-Backbone interact. energy: -1.836 local terms energy: -387.865222 where: bonds (distance) C4'-P energy: -69.006 bonds (distance) P-C4' energy: -66.426 flat angles C4'-P-C4' energy: -80.697 flat angles P-C4'-P energy: -62.263 tors. eta vs tors. theta energy: -109.473 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1230.888987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.888987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.542808 (E_RNA) where: Base-Base interactions energy: -878.141 where: short stacking energy: -368.962 Base-Backbone interact. energy: -1.793 local terms energy: -351.608114 where: bonds (distance) C4'-P energy: -70.494 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -76.518 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -103.667 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. 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: -1208.167574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.167574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.479470 (E_RNA) where: Base-Base interactions energy: -860.529 where: short stacking energy: -360.524 Base-Backbone interact. energy: -0.786 local terms energy: -347.164625 where: bonds (distance) C4'-P energy: -63.002 bonds (distance) P-C4' energy: -57.666 flat angles C4'-P-C4' energy: -80.950 flat angles P-C4'-P energy: -45.979 tors. eta vs tors. theta energy: -99.566 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1099.651200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.651200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.605397 (E_RNA) where: Base-Base interactions energy: -766.253 where: short stacking energy: -327.761 Base-Backbone interact. energy: -0.984 local terms energy: -337.367450 where: bonds (distance) C4'-P energy: -60.410 bonds (distance) P-C4' energy: -69.821 flat angles C4'-P-C4' energy: -72.950 flat angles P-C4'-P energy: -44.165 tors. eta vs tors. theta energy: -90.021 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. 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: -993.072420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.072420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.932935 (E_RNA) where: Base-Base interactions energy: -712.638 where: short stacking energy: -295.215 Base-Backbone interact. energy: 1.862 local terms energy: -283.156039 where: bonds (distance) C4'-P energy: -57.272 bonds (distance) P-C4' energy: -65.909 flat angles C4'-P-C4' energy: -66.107 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -75.967 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -983.724332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.724332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.010416 (E_RNA) where: Base-Base interactions energy: -696.218 where: short stacking energy: -286.171 Base-Backbone interact. energy: -0.060 local terms energy: -299.731813 where: bonds (distance) C4'-P energy: -59.912 bonds (distance) P-C4' energy: -64.721 flat angles C4'-P-C4' energy: -68.173 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -66.680 Dist. restrs. and SS energy: 12.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1455.817665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.817665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.995410 (E_RNA) where: Base-Base interactions energy: -1008.651 where: short stacking energy: -434.661 Base-Backbone interact. energy: 0.360 local terms energy: -447.704404 where: bonds (distance) C4'-P energy: -77.173 bonds (distance) P-C4' energy: -75.999 flat angles C4'-P-C4' energy: -87.538 flat angles P-C4'-P energy: -77.017 tors. eta vs tors. theta energy: -129.977 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1433.840758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.840758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.105831 (E_RNA) where: Base-Base interactions energy: -999.543 where: short stacking energy: -438.146 Base-Backbone interact. energy: 0.060 local terms energy: -435.623366 where: bonds (distance) C4'-P energy: -83.994 bonds (distance) P-C4' energy: -82.916 flat angles C4'-P-C4' energy: -87.173 flat angles P-C4'-P energy: -61.434 tors. eta vs tors. theta energy: -120.107 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1405.081660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.081660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.025778 (E_RNA) where: Base-Base interactions energy: -1007.647 where: short stacking energy: -425.792 Base-Backbone interact. energy: 0.168 local terms energy: -398.546755 where: bonds (distance) C4'-P energy: -68.140 bonds (distance) P-C4' energy: -69.540 flat angles C4'-P-C4' energy: -92.724 flat angles P-C4'-P energy: -49.231 tors. eta vs tors. theta energy: -118.911 Dist. restrs. and SS energy: 0.944 (S_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: 444 Temperature: 1.050000 Total energy: -1343.352211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.352211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.795637 (E_RNA) where: Base-Base interactions energy: -929.459 where: short stacking energy: -393.520 Base-Backbone interact. energy: -1.820 local terms energy: -412.517442 where: bonds (distance) C4'-P energy: -78.842 bonds (distance) P-C4' energy: -68.829 flat angles C4'-P-C4' energy: -80.743 flat angles P-C4'-P energy: -62.747 tors. eta vs tors. theta energy: -121.356 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. 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: -1285.329335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.329335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.548970 (E_RNA) where: Base-Base interactions energy: -896.941 where: short stacking energy: -387.195 Base-Backbone interact. energy: -2.348 local terms energy: -386.260567 where: bonds (distance) C4'-P energy: -64.983 bonds (distance) P-C4' energy: -71.936 flat angles C4'-P-C4' energy: -91.656 flat angles P-C4'-P energy: -48.347 tors. eta vs tors. theta energy: -109.339 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1262.818512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.818512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.378417 (E_RNA) where: Base-Base interactions energy: -917.764 where: short stacking energy: -370.717 Base-Backbone interact. energy: -2.617 local terms energy: -343.997339 where: bonds (distance) C4'-P energy: -61.416 bonds (distance) P-C4' energy: -59.997 flat angles C4'-P-C4' energy: -75.766 flat angles P-C4'-P energy: -46.648 tors. eta vs tors. theta energy: -100.170 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1211.659803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.659803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.922082 (E_RNA) where: Base-Base interactions energy: -852.943 where: short stacking energy: -353.724 Base-Backbone interact. energy: -0.659 local terms energy: -359.320086 where: bonds (distance) C4'-P energy: -61.672 bonds (distance) P-C4' energy: -66.397 flat angles C4'-P-C4' energy: -80.230 flat angles P-C4'-P energy: -51.985 tors. eta vs tors. theta energy: -99.036 Dist. restrs. and SS energy: 1.262 (S_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: 444 Temperature: 1.250000 Total energy: -1150.105789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.105789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.170121 (E_RNA) where: Base-Base interactions energy: -797.343 where: short stacking energy: -342.893 Base-Backbone interact. energy: 0.162 local terms energy: -353.988828 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -77.777 flat angles C4'-P-C4' energy: -80.466 flat angles P-C4'-P energy: -48.807 tors. eta vs tors. theta energy: -98.890 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -992.684592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.684592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.132309 (E_RNA) where: Base-Base interactions energy: -679.462 where: short stacking energy: -289.856 Base-Backbone interact. energy: 0.900 local terms energy: -315.570146 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -72.931 flat angles C4'-P-C4' energy: -77.185 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -74.956 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -935.716825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.716825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.872594 (E_RNA) where: Base-Base interactions energy: -655.035 where: short stacking energy: -271.712 Base-Backbone interact. energy: -1.293 local terms energy: -286.544556 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -63.645 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -88.000 Dist. restrs. and SS energy: 7.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1452.125607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.125607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.952136 (E_RNA) where: Base-Base interactions energy: -1036.463 where: short stacking energy: -441.797 Base-Backbone interact. energy: -1.954 local terms energy: -414.535160 where: bonds (distance) C4'-P energy: -69.661 bonds (distance) P-C4' energy: -67.673 flat angles C4'-P-C4' energy: -85.483 flat angles P-C4'-P energy: -62.889 tors. eta vs tors. theta energy: -128.829 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. 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: -1418.391116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.391116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.103521 (E_RNA) where: Base-Base interactions energy: -1006.357 where: short stacking energy: -424.075 Base-Backbone interact. energy: -0.679 local terms energy: -412.067336 where: bonds (distance) C4'-P energy: -75.664 bonds (distance) P-C4' energy: -74.072 flat angles C4'-P-C4' energy: -89.373 flat angles P-C4'-P energy: -53.540 tors. eta vs tors. theta energy: -119.419 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1403.252191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.252191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.523315 (E_RNA) where: Base-Base interactions energy: -978.765 where: short stacking energy: -421.927 Base-Backbone interact. energy: -2.167 local terms energy: -422.591588 where: bonds (distance) C4'-P energy: -74.888 bonds (distance) P-C4' energy: -66.981 flat angles C4'-P-C4' energy: -95.026 flat angles P-C4'-P energy: -61.898 tors. eta vs tors. theta energy: -123.799 Dist. restrs. and SS energy: 0.271 (S_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: 445 Temperature: 1.050000 Total energy: -1347.355949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.355949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.731424 (E_RNA) where: Base-Base interactions energy: -960.167 where: short stacking energy: -424.005 Base-Backbone interact. energy: -1.860 local terms energy: -385.705132 where: bonds (distance) C4'-P energy: -55.862 bonds (distance) P-C4' energy: -69.094 flat angles C4'-P-C4' energy: -86.214 flat angles P-C4'-P energy: -58.505 tors. eta vs tors. theta energy: -116.030 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. 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: -1308.505442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.505442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.003740 (E_RNA) where: Base-Base interactions energy: -919.230 where: short stacking energy: -389.254 Base-Backbone interact. energy: -2.845 local terms energy: -386.929258 where: bonds (distance) C4'-P energy: -63.801 bonds (distance) P-C4' energy: -67.986 flat angles C4'-P-C4' energy: -81.278 flat angles P-C4'-P energy: -56.213 tors. eta vs tors. theta energy: -117.652 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. 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: -1212.192600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.192600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.970285 (E_RNA) where: Base-Base interactions energy: -849.278 where: short stacking energy: -373.621 Base-Backbone interact. energy: -2.539 local terms energy: -364.153294 where: bonds (distance) C4'-P energy: -71.420 bonds (distance) P-C4' energy: -70.397 flat angles C4'-P-C4' energy: -76.781 flat angles P-C4'-P energy: -47.707 tors. eta vs tors. theta energy: -97.848 Dist. restrs. and SS energy: 3.778 (S_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: 445 Temperature: 1.200000 Total energy: -1221.892122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.892122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.349330 (E_RNA) where: Base-Base interactions energy: -883.125 where: short stacking energy: -365.586 Base-Backbone interact. energy: 0.687 local terms energy: -340.910645 where: bonds (distance) C4'-P energy: -59.643 bonds (distance) P-C4' energy: -63.332 flat angles C4'-P-C4' energy: -69.244 flat angles P-C4'-P energy: -46.153 tors. eta vs tors. theta energy: -102.539 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1191.304839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.304839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.965083 (E_RNA) where: Base-Base interactions energy: -846.250 where: short stacking energy: -335.010 Base-Backbone interact. energy: -0.442 local terms energy: -345.272450 where: bonds (distance) C4'-P energy: -55.682 bonds (distance) P-C4' energy: -60.936 flat angles C4'-P-C4' energy: -72.929 flat angles P-C4'-P energy: -46.941 tors. eta vs tors. theta energy: -108.784 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -992.027862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.027862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.843649 (E_RNA) where: Base-Base interactions energy: -705.897 where: short stacking energy: -293.089 Base-Backbone interact. energy: 0.685 local terms energy: -290.631767 where: bonds (distance) C4'-P energy: -55.165 bonds (distance) P-C4' energy: -62.389 flat angles C4'-P-C4' energy: -66.983 flat angles P-C4'-P energy: -42.754 tors. eta vs tors. theta energy: -63.340 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -947.642142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.642142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.113867 (E_RNA) where: Base-Base interactions energy: -689.474 where: short stacking energy: -288.174 Base-Backbone interact. energy: 2.425 local terms energy: -268.064348 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -65.853 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -70.269 Dist. restrs. and SS energy: 7.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1461.207179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.207179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.208931 (E_RNA) where: Base-Base interactions energy: -1024.495 where: short stacking energy: -446.478 Base-Backbone interact. energy: -1.792 local terms energy: -435.922479 where: bonds (distance) C4'-P energy: -73.767 bonds (distance) P-C4' energy: -77.023 flat angles C4'-P-C4' energy: -91.206 flat angles P-C4'-P energy: -67.703 tors. eta vs tors. theta energy: -126.224 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. 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: -1408.870505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.870505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.577722 (E_RNA) where: Base-Base interactions energy: -992.962 where: short stacking energy: -411.377 Base-Backbone interact. energy: -0.570 local terms energy: -416.045513 where: bonds (distance) C4'-P energy: -82.185 bonds (distance) P-C4' energy: -76.735 flat angles C4'-P-C4' energy: -79.551 flat angles P-C4'-P energy: -63.697 tors. eta vs tors. theta energy: -113.878 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. 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: -1359.241610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.241610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.482173 (E_RNA) where: Base-Base interactions energy: -943.441 where: short stacking energy: -418.910 Base-Backbone interact. energy: -2.343 local terms energy: -413.697604 where: bonds (distance) C4'-P energy: -82.954 bonds (distance) P-C4' energy: -77.825 flat angles C4'-P-C4' energy: -85.176 flat angles P-C4'-P energy: -44.613 tors. eta vs tors. theta energy: -123.130 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1347.015248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.015248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.610743 (E_RNA) where: Base-Base interactions energy: -951.435 where: short stacking energy: -390.986 Base-Backbone interact. energy: -2.446 local terms energy: -393.730549 where: bonds (distance) C4'-P energy: -75.110 bonds (distance) P-C4' energy: -69.949 flat angles C4'-P-C4' energy: -82.789 flat angles P-C4'-P energy: -54.600 tors. eta vs tors. theta energy: -111.282 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. 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: -1284.731795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.731795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.334880 (E_RNA) where: Base-Base interactions energy: -899.048 where: short stacking energy: -382.010 Base-Backbone interact. energy: -0.068 local terms energy: -386.218794 where: bonds (distance) C4'-P energy: -69.539 bonds (distance) P-C4' energy: -64.504 flat angles C4'-P-C4' energy: -78.325 flat angles P-C4'-P energy: -59.218 tors. eta vs tors. theta energy: -114.631 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. 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: -1192.716993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.716993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.937634 (E_RNA) where: Base-Base interactions energy: -834.345 where: short stacking energy: -350.477 Base-Backbone interact. energy: 6.686 local terms energy: -366.279067 where: bonds (distance) C4'-P energy: -62.163 bonds (distance) P-C4' energy: -63.220 flat angles C4'-P-C4' energy: -82.742 flat angles P-C4'-P energy: -53.066 tors. eta vs tors. theta energy: -105.089 Dist. restrs. and SS energy: 1.221 (S_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: 446 Temperature: 1.200000 Total energy: -1210.625088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.625088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.042334 (E_RNA) where: Base-Base interactions energy: -865.465 where: short stacking energy: -356.729 Base-Backbone interact. energy: 2.864 local terms energy: -348.441444 where: bonds (distance) C4'-P energy: -65.290 bonds (distance) P-C4' energy: -66.488 flat angles C4'-P-C4' energy: -70.270 flat angles P-C4'-P energy: -49.744 tors. eta vs tors. theta energy: -96.648 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1184.195170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.195170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.448232 (E_RNA) where: Base-Base interactions energy: -849.226 where: short stacking energy: -368.907 Base-Backbone interact. energy: -1.731 local terms energy: -334.491667 where: bonds (distance) C4'-P energy: -55.943 bonds (distance) P-C4' energy: -64.119 flat angles C4'-P-C4' energy: -66.415 flat angles P-C4'-P energy: -47.795 tors. eta vs tors. theta energy: -100.220 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. 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: -1010.631310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.631310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.354076 (E_RNA) where: Base-Base interactions energy: -719.472 where: short stacking energy: -299.027 Base-Backbone interact. energy: 1.026 local terms energy: -292.907779 where: bonds (distance) C4'-P energy: -71.002 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -50.186 tors. eta vs tors. theta energy: -60.381 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -934.981186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.981186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.168977 (E_RNA) where: Base-Base interactions energy: -675.630 where: short stacking energy: -282.856 Base-Backbone interact. energy: -3.386 local terms energy: -259.152518 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -65.249 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1460.524204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.524204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.779439 (E_RNA) where: Base-Base interactions energy: -1036.632 where: short stacking energy: -439.254 Base-Backbone interact. energy: -1.356 local terms energy: -422.791497 where: bonds (distance) C4'-P energy: -79.286 bonds (distance) P-C4' energy: -74.996 flat angles C4'-P-C4' energy: -85.990 flat angles P-C4'-P energy: -57.005 tors. eta vs tors. theta energy: -125.514 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. 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: -1411.211373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.211373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.666409 (E_RNA) where: Base-Base interactions energy: -1008.358 where: short stacking energy: -417.746 Base-Backbone interact. energy: -0.598 local terms energy: -402.710452 where: bonds (distance) C4'-P energy: -60.607 bonds (distance) P-C4' energy: -75.323 flat angles C4'-P-C4' energy: -76.054 flat angles P-C4'-P energy: -67.002 tors. eta vs tors. theta energy: -123.724 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. 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: -1362.228372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.228372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.733646 (E_RNA) where: Base-Base interactions energy: -954.316 where: short stacking energy: -413.059 Base-Backbone interact. energy: 1.222 local terms energy: -410.639660 where: bonds (distance) C4'-P energy: -66.007 bonds (distance) P-C4' energy: -71.938 flat angles C4'-P-C4' energy: -78.255 flat angles P-C4'-P energy: -65.121 tors. eta vs tors. theta energy: -129.319 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1336.908108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.908108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.404646 (E_RNA) where: Base-Base interactions energy: -951.451 where: short stacking energy: -405.255 Base-Backbone interact. energy: -1.858 local terms energy: -384.095958 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -72.303 flat angles C4'-P-C4' energy: -86.010 flat angles P-C4'-P energy: -51.856 tors. eta vs tors. theta energy: -118.032 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. 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: -1273.086852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.086852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.797157 (E_RNA) where: Base-Base interactions energy: -902.031 where: short stacking energy: -379.702 Base-Backbone interact. energy: -0.318 local terms energy: -371.448195 where: bonds (distance) C4'-P energy: -60.372 bonds (distance) P-C4' energy: -72.110 flat angles C4'-P-C4' energy: -82.128 flat angles P-C4'-P energy: -54.749 tors. eta vs tors. theta energy: -102.089 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1251.021278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.021278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.155750 (E_RNA) where: Base-Base interactions energy: -903.916 where: short stacking energy: -365.438 Base-Backbone interact. energy: -1.985 local terms energy: -346.254732 where: bonds (distance) C4'-P energy: -67.893 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -81.825 flat angles P-C4'-P energy: -48.910 tors. eta vs tors. theta energy: -91.900 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1142.771143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.771143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.650183 (E_RNA) where: Base-Base interactions energy: -820.952 where: short stacking energy: -337.801 Base-Backbone interact. energy: 0.356 local terms energy: -323.054979 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -56.758 flat angles C4'-P-C4' energy: -68.459 flat angles P-C4'-P energy: -55.701 tors. eta vs tors. theta energy: -85.681 Dist. restrs. and SS energy: 0.879 (S_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: 447 Temperature: 1.250000 Total energy: -1194.203022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.203022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.560806 (E_RNA) where: Base-Base interactions energy: -846.628 where: short stacking energy: -353.505 Base-Backbone interact. energy: 0.229 local terms energy: -349.161494 where: bonds (distance) C4'-P energy: -60.794 bonds (distance) P-C4' energy: -65.530 flat angles C4'-P-C4' energy: -79.841 flat angles P-C4'-P energy: -48.599 tors. eta vs tors. theta energy: -94.397 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -968.679323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.679323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.441511 (E_RNA) where: Base-Base interactions energy: -683.758 where: short stacking energy: -273.261 Base-Backbone interact. energy: 1.229 local terms energy: -287.912865 where: bonds (distance) C4'-P energy: -59.812 bonds (distance) P-C4' energy: -57.944 flat angles C4'-P-C4' energy: -71.889 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -64.639 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -909.623056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.623056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.438020 (E_RNA) where: Base-Base interactions energy: -623.843 where: short stacking energy: -249.244 Base-Backbone interact. energy: 2.117 local terms energy: -293.711511 where: bonds (distance) C4'-P energy: -64.374 bonds (distance) P-C4' energy: -61.851 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -44.990 tors. eta vs tors. theta energy: -66.105 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1441.559755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.559755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.187079 (E_RNA) where: Base-Base interactions energy: -1030.012 where: short stacking energy: -416.541 Base-Backbone interact. energy: -1.978 local terms energy: -410.197395 where: bonds (distance) C4'-P energy: -71.931 bonds (distance) P-C4' energy: -62.607 flat angles C4'-P-C4' energy: -78.808 flat angles P-C4'-P energy: -64.815 tors. eta vs tors. theta energy: -132.036 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1426.001744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.001744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.617868 (E_RNA) where: Base-Base interactions energy: -998.543 where: short stacking energy: -407.502 Base-Backbone interact. energy: -0.379 local terms energy: -427.696282 where: bonds (distance) C4'-P energy: -79.219 bonds (distance) P-C4' energy: -84.673 flat angles C4'-P-C4' energy: -88.767 flat angles P-C4'-P energy: -56.653 tors. eta vs tors. theta energy: -118.385 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1369.246395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.246395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.489517 (E_RNA) where: Base-Base interactions energy: -957.432 where: short stacking energy: -402.452 Base-Backbone interact. energy: -0.606 local terms energy: -412.451498 where: bonds (distance) C4'-P energy: -81.290 bonds (distance) P-C4' energy: -77.800 flat angles C4'-P-C4' energy: -88.249 flat angles P-C4'-P energy: -50.606 tors. eta vs tors. theta energy: -114.507 Dist. restrs. and SS energy: 1.243 (S_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: 448 Temperature: 1.050000 Total energy: -1354.484624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.484624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.934263 (E_RNA) where: Base-Base interactions energy: -957.874 where: short stacking energy: -408.232 Base-Backbone interact. energy: -0.507 local terms energy: -396.553987 where: bonds (distance) C4'-P energy: -80.930 bonds (distance) P-C4' energy: -77.203 flat angles C4'-P-C4' energy: -69.615 flat angles P-C4'-P energy: -54.499 tors. eta vs tors. theta energy: -114.307 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. 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: -1282.465227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.465227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.152721 (E_RNA) where: Base-Base interactions energy: -892.509 where: short stacking energy: -370.943 Base-Backbone interact. energy: -0.108 local terms energy: -390.534908 where: bonds (distance) C4'-P energy: -72.783 bonds (distance) P-C4' energy: -72.953 flat angles C4'-P-C4' energy: -77.163 flat angles P-C4'-P energy: -54.530 tors. eta vs tors. theta energy: -113.105 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1231.323610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.323610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.205518 (E_RNA) where: Base-Base interactions energy: -858.201 where: short stacking energy: -366.748 Base-Backbone interact. energy: 0.713 local terms energy: -374.718085 where: bonds (distance) C4'-P energy: -76.076 bonds (distance) P-C4' energy: -69.467 flat angles C4'-P-C4' energy: -76.656 flat angles P-C4'-P energy: -50.399 tors. eta vs tors. theta energy: -102.120 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. 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: -1227.204197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.204197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.160426 (E_RNA) where: Base-Base interactions energy: -874.944 where: short stacking energy: -373.808 Base-Backbone interact. energy: 1.482 local terms energy: -354.697986 where: bonds (distance) C4'-P energy: -56.959 bonds (distance) P-C4' energy: -71.382 flat angles C4'-P-C4' energy: -77.297 flat angles P-C4'-P energy: -49.191 tors. eta vs tors. theta energy: -99.869 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1110.854213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.854213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.228939 (E_RNA) where: Base-Base interactions energy: -800.824 where: short stacking energy: -320.814 Base-Backbone interact. energy: -0.187 local terms energy: -311.217230 where: bonds (distance) C4'-P energy: -63.869 bonds (distance) P-C4' energy: -59.263 flat angles C4'-P-C4' energy: -67.212 flat angles P-C4'-P energy: -43.056 tors. eta vs tors. theta energy: -77.818 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -958.754296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.754296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.455431 (E_RNA) where: Base-Base interactions energy: -663.629 where: short stacking energy: -261.635 Base-Backbone interact. energy: 1.140 local terms energy: -296.966983 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -64.670 flat angles C4'-P-C4' energy: -57.587 flat angles P-C4'-P energy: -53.368 tors. eta vs tors. theta energy: -68.305 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -893.174639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.174639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.421338 (E_RNA) where: Base-Base interactions energy: -625.246 where: short stacking energy: -253.159 Base-Backbone interact. energy: -1.757 local terms energy: -280.418447 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -72.462 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -63.737 Dist. restrs. and SS energy: 14.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1437.533982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.533982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.966730 (E_RNA) where: Base-Base interactions energy: -1022.586 where: short stacking energy: -442.653 Base-Backbone interact. energy: -1.827 local terms energy: -413.554573 where: bonds (distance) C4'-P energy: -56.016 bonds (distance) P-C4' energy: -73.167 flat angles C4'-P-C4' energy: -97.041 flat angles P-C4'-P energy: -64.802 tors. eta vs tors. theta energy: -122.529 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1431.238354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.238354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.929819 (E_RNA) where: Base-Base interactions energy: -1009.785 where: short stacking energy: -421.195 Base-Backbone interact. energy: 2.451 local terms energy: -424.596395 where: bonds (distance) C4'-P energy: -71.601 bonds (distance) P-C4' energy: -76.197 flat angles C4'-P-C4' energy: -99.460 flat angles P-C4'-P energy: -57.730 tors. eta vs tors. theta energy: -119.607 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1364.347257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.347257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.816846 (E_RNA) where: Base-Base interactions energy: -968.421 where: short stacking energy: -414.902 Base-Backbone interact. energy: -1.784 local terms energy: -394.612672 where: bonds (distance) C4'-P energy: -65.431 bonds (distance) P-C4' energy: -67.135 flat angles C4'-P-C4' energy: -85.374 flat angles P-C4'-P energy: -54.082 tors. eta vs tors. theta energy: -122.590 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1314.572330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.572330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.915153 (E_RNA) where: Base-Base interactions energy: -914.220 where: short stacking energy: -387.801 Base-Backbone interact. energy: -2.871 local terms energy: -397.824047 where: bonds (distance) C4'-P energy: -79.262 bonds (distance) P-C4' energy: -70.407 flat angles C4'-P-C4' energy: -79.753 flat angles P-C4'-P energy: -55.386 tors. eta vs tors. theta energy: -113.016 Dist. restrs. and SS energy: 0.343 (S_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: 449 Temperature: 1.100000 Total energy: -1295.371882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.371882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.915610 (E_RNA) where: Base-Base interactions energy: -933.493 where: short stacking energy: -377.977 Base-Backbone interact. energy: -1.797 local terms energy: -360.624630 where: bonds (distance) C4'-P energy: -72.337 bonds (distance) P-C4' energy: -64.006 flat angles C4'-P-C4' energy: -73.887 flat angles P-C4'-P energy: -42.912 tors. eta vs tors. theta energy: -107.483 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1232.813363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.813363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.773863 (E_RNA) where: Base-Base interactions energy: -868.801 where: short stacking energy: -376.634 Base-Backbone interact. energy: -0.370 local terms energy: -364.602627 where: bonds (distance) C4'-P energy: -70.123 bonds (distance) P-C4' energy: -63.728 flat angles C4'-P-C4' energy: -71.007 flat angles P-C4'-P energy: -51.950 tors. eta vs tors. theta energy: -107.796 Dist. restrs. and SS energy: 0.960 (S_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: 449 Temperature: 1.200000 Total energy: -1188.644122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.644122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.071992 (E_RNA) where: Base-Base interactions energy: -848.861 where: short stacking energy: -337.378 Base-Backbone interact. energy: -1.186 local terms energy: -340.025739 where: bonds (distance) C4'-P energy: -61.572 bonds (distance) P-C4' energy: -63.640 flat angles C4'-P-C4' energy: -68.609 flat angles P-C4'-P energy: -52.924 tors. eta vs tors. theta energy: -93.281 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1122.833211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.833211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.669055 (E_RNA) where: Base-Base interactions energy: -806.341 where: short stacking energy: -326.818 Base-Backbone interact. energy: -0.615 local terms energy: -317.713032 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -69.020 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -94.827 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -975.968896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.968896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.283210 (E_RNA) where: Base-Base interactions energy: -691.233 where: short stacking energy: -276.814 Base-Backbone interact. energy: -0.752 local terms energy: -287.298567 where: bonds (distance) C4'-P energy: -61.770 bonds (distance) P-C4' energy: -65.064 flat angles C4'-P-C4' energy: -57.753 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -64.851 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -899.751281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.751281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.250137 (E_RNA) where: Base-Base interactions energy: -621.905 where: short stacking energy: -245.911 Base-Backbone interact. energy: -0.603 local terms energy: -281.742080 where: bonds (distance) C4'-P energy: -59.919 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -61.512 flat angles P-C4'-P energy: -45.824 tors. eta vs tors. theta energy: -66.036 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1441.148069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.148069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.818686 (E_RNA) where: Base-Base interactions energy: -1025.894 where: short stacking energy: -431.906 Base-Backbone interact. energy: -0.824 local terms energy: -415.101337 where: bonds (distance) C4'-P energy: -65.310 bonds (distance) P-C4' energy: -85.769 flat angles C4'-P-C4' energy: -87.065 flat angles P-C4'-P energy: -54.460 tors. eta vs tors. theta energy: -122.498 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1421.782283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.782283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.195553 (E_RNA) where: Base-Base interactions energy: -1008.679 where: short stacking energy: -441.732 Base-Backbone interact. energy: -2.316 local terms energy: -411.200633 where: bonds (distance) C4'-P energy: -76.707 bonds (distance) P-C4' energy: -70.173 flat angles C4'-P-C4' energy: -85.082 flat angles P-C4'-P energy: -52.947 tors. eta vs tors. theta energy: -126.291 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1383.734010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.734010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.247560 (E_RNA) where: Base-Base interactions energy: -989.965 where: short stacking energy: -429.598 Base-Backbone interact. energy: -2.096 local terms energy: -392.186850 where: bonds (distance) C4'-P energy: -67.806 bonds (distance) P-C4' energy: -68.161 flat angles C4'-P-C4' energy: -87.427 flat angles P-C4'-P energy: -51.063 tors. eta vs tors. theta energy: -117.730 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1325.769394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.769394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.437747 (E_RNA) where: Base-Base interactions energy: -919.281 where: short stacking energy: -389.861 Base-Backbone interact. energy: -1.443 local terms energy: -405.714065 where: bonds (distance) C4'-P energy: -78.677 bonds (distance) P-C4' energy: -80.265 flat angles C4'-P-C4' energy: -80.868 flat angles P-C4'-P energy: -48.268 tors. eta vs tors. theta energy: -117.637 Dist. restrs. and SS energy: 0.668 (S_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: 450 Temperature: 1.100000 Total energy: -1314.333793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.333793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.784539 (E_RNA) where: Base-Base interactions energy: -931.816 where: short stacking energy: -403.437 Base-Backbone interact. energy: -1.495 local terms energy: -381.473649 where: bonds (distance) C4'-P energy: -57.385 bonds (distance) P-C4' energy: -74.017 flat angles C4'-P-C4' energy: -81.315 flat angles P-C4'-P energy: -49.474 tors. eta vs tors. theta energy: -119.283 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1248.671786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.671786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.446063 (E_RNA) where: Base-Base interactions energy: -868.414 where: short stacking energy: -368.373 Base-Backbone interact. energy: -1.576 local terms energy: -379.456842 where: bonds (distance) C4'-P energy: -70.078 bonds (distance) P-C4' energy: -73.758 flat angles C4'-P-C4' energy: -77.996 flat angles P-C4'-P energy: -54.884 tors. eta vs tors. theta energy: -102.741 Dist. restrs. and SS energy: 0.774 (S_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: 450 Temperature: 1.200000 Total energy: -1175.223490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.223490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.428309 (E_RNA) where: Base-Base interactions energy: -834.832 where: short stacking energy: -333.166 Base-Backbone interact. energy: -1.121 local terms energy: -340.474747 where: bonds (distance) C4'-P energy: -61.812 bonds (distance) P-C4' energy: -63.233 flat angles C4'-P-C4' energy: -74.695 flat angles P-C4'-P energy: -49.627 tors. eta vs tors. theta energy: -91.108 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1109.250422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.250422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.078111 (E_RNA) where: Base-Base interactions energy: -784.297 where: short stacking energy: -323.770 Base-Backbone interact. energy: 3.115 local terms energy: -328.896823 where: bonds (distance) C4'-P energy: -68.852 bonds (distance) P-C4' energy: -64.308 flat angles C4'-P-C4' energy: -70.475 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -88.844 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -996.829578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.829578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.972472 (E_RNA) where: Base-Base interactions energy: -698.125 where: short stacking energy: -294.498 Base-Backbone interact. energy: 2.867 local terms energy: -306.714456 where: bonds (distance) C4'-P energy: -60.951 bonds (distance) P-C4' energy: -60.765 flat angles C4'-P-C4' energy: -69.993 flat angles P-C4'-P energy: -43.906 tors. eta vs tors. theta energy: -71.099 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -924.087376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.087376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.630803 (E_RNA) where: Base-Base interactions energy: -658.882 where: short stacking energy: -268.921 Base-Backbone interact. energy: -1.362 local terms energy: -268.386369 where: bonds (distance) C4'-P energy: -55.511 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -43.603 tors. eta vs tors. theta energy: -57.816 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1435.618194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.618194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.177254 (E_RNA) where: Base-Base interactions energy: -1011.140 where: short stacking energy: -424.492 Base-Backbone interact. energy: 0.390 local terms energy: -425.427057 where: bonds (distance) C4'-P energy: -83.411 bonds (distance) P-C4' energy: -75.847 flat angles C4'-P-C4' energy: -85.112 flat angles P-C4'-P energy: -63.761 tors. eta vs tors. theta energy: -117.296 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1418.189825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.189825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.526787 (E_RNA) where: Base-Base interactions energy: -1019.458 where: short stacking energy: -432.464 Base-Backbone interact. energy: -2.101 local terms energy: -396.968237 where: bonds (distance) C4'-P energy: -66.070 bonds (distance) P-C4' energy: -71.067 flat angles C4'-P-C4' energy: -84.940 flat angles P-C4'-P energy: -59.030 tors. eta vs tors. theta energy: -115.862 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1359.852432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.852432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.571158 (E_RNA) where: Base-Base interactions energy: -942.632 where: short stacking energy: -417.915 Base-Backbone interact. energy: 0.198 local terms energy: -418.137024 where: bonds (distance) C4'-P energy: -66.722 bonds (distance) P-C4' energy: -77.212 flat angles C4'-P-C4' energy: -89.317 flat angles P-C4'-P energy: -63.451 tors. eta vs tors. theta energy: -121.434 Dist. restrs. and SS energy: 0.719 (S_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: 451 Temperature: 1.050000 Total energy: -1338.449705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.449705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.241845 (E_RNA) where: Base-Base interactions energy: -949.641 where: short stacking energy: -412.064 Base-Backbone interact. energy: 2.314 local terms energy: -391.915589 where: bonds (distance) C4'-P energy: -66.989 bonds (distance) P-C4' energy: -64.572 flat angles C4'-P-C4' energy: -88.692 flat angles P-C4'-P energy: -50.654 tors. eta vs tors. theta energy: -121.009 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. 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: -1323.574787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.574787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.839301 (E_RNA) where: Base-Base interactions energy: -935.358 where: short stacking energy: -405.657 Base-Backbone interact. energy: 1.623 local terms energy: -390.104909 where: bonds (distance) C4'-P energy: -75.637 bonds (distance) P-C4' energy: -71.897 flat angles C4'-P-C4' energy: -73.790 flat angles P-C4'-P energy: -59.450 tors. eta vs tors. theta energy: -109.331 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1238.886495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.886495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.796254 (E_RNA) where: Base-Base interactions energy: -891.387 where: short stacking energy: -350.435 Base-Backbone interact. energy: 0.471 local terms energy: -348.880193 where: bonds (distance) C4'-P energy: -66.168 bonds (distance) P-C4' energy: -65.984 flat angles C4'-P-C4' energy: -68.653 flat angles P-C4'-P energy: -51.388 tors. eta vs tors. theta energy: -96.686 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1198.723917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.723917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.269435 (E_RNA) where: Base-Base interactions energy: -842.709 where: short stacking energy: -360.328 Base-Backbone interact. energy: -0.143 local terms energy: -356.417493 where: bonds (distance) C4'-P energy: -65.310 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -80.866 flat angles P-C4'-P energy: -45.033 tors. eta vs tors. theta energy: -106.412 Dist. restrs. and SS energy: 0.546 (S_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: 451 Temperature: 1.250000 Total energy: -1054.487006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.487006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.910196 (E_RNA) where: Base-Base interactions energy: -755.667 where: short stacking energy: -295.285 Base-Backbone interact. energy: 1.502 local terms energy: -301.744736 where: bonds (distance) C4'-P energy: -55.717 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -66.549 flat angles P-C4'-P energy: -49.401 tors. eta vs tors. theta energy: -80.860 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1103.123276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.123276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.806084 (E_RNA) where: Base-Base interactions energy: -778.804 where: short stacking energy: -325.060 Base-Backbone interact. energy: -1.521 local terms energy: -323.480819 where: bonds (distance) C4'-P energy: -57.057 bonds (distance) P-C4' energy: -66.541 flat angles C4'-P-C4' energy: -59.879 flat angles P-C4'-P energy: -45.802 tors. eta vs tors. theta energy: -94.201 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -875.781604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.781604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.799719 (E_RNA) where: Base-Base interactions energy: -595.626 where: short stacking energy: -241.603 Base-Backbone interact. energy: -1.832 local terms energy: -283.341829 where: bonds (distance) C4'-P energy: -57.924 bonds (distance) P-C4' energy: -61.830 flat angles C4'-P-C4' energy: -77.257 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1450.151858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.151858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.201502 (E_RNA) where: Base-Base interactions energy: -1030.860 where: short stacking energy: -445.627 Base-Backbone interact. energy: 0.049 local terms energy: -420.390253 where: bonds (distance) C4'-P energy: -73.141 bonds (distance) P-C4' energy: -80.809 flat angles C4'-P-C4' energy: -91.429 flat angles P-C4'-P energy: -53.197 tors. eta vs tors. theta energy: -121.815 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1392.942074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.942074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.505627 (E_RNA) where: Base-Base interactions energy: -992.388 where: short stacking energy: -415.532 Base-Backbone interact. energy: -2.155 local terms energy: -399.962061 where: bonds (distance) C4'-P energy: -69.841 bonds (distance) P-C4' energy: -71.651 flat angles C4'-P-C4' energy: -85.741 flat angles P-C4'-P energy: -55.267 tors. eta vs tors. theta energy: -117.462 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1367.102441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.102441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.372091 (E_RNA) where: Base-Base interactions energy: -977.399 where: short stacking energy: -410.317 Base-Backbone interact. energy: -0.826 local terms energy: -389.146639 where: bonds (distance) C4'-P energy: -65.229 bonds (distance) P-C4' energy: -75.592 flat angles C4'-P-C4' energy: -77.836 flat angles P-C4'-P energy: -53.244 tors. eta vs tors. theta energy: -117.246 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1321.365803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.365803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.756548 (E_RNA) where: Base-Base interactions energy: -921.939 where: short stacking energy: -397.404 Base-Backbone interact. energy: 0.682 local terms energy: -400.499846 where: bonds (distance) C4'-P energy: -67.823 bonds (distance) P-C4' energy: -65.825 flat angles C4'-P-C4' energy: -91.955 flat angles P-C4'-P energy: -54.831 tors. eta vs tors. theta energy: -120.066 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1290.069218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.069218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.409416 (E_RNA) where: Base-Base interactions energy: -901.036 where: short stacking energy: -380.136 Base-Backbone interact. energy: -0.073 local terms energy: -389.300052 where: bonds (distance) C4'-P energy: -71.501 bonds (distance) P-C4' energy: -76.263 flat angles C4'-P-C4' energy: -80.262 flat angles P-C4'-P energy: -49.384 tors. eta vs tors. theta energy: -111.890 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1189.595201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.595201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.528167 (E_RNA) where: Base-Base interactions energy: -835.408 where: short stacking energy: -333.433 Base-Backbone interact. energy: -1.080 local terms energy: -354.039230 where: bonds (distance) C4'-P energy: -64.922 bonds (distance) P-C4' energy: -67.125 flat angles C4'-P-C4' energy: -82.707 flat angles P-C4'-P energy: -47.231 tors. eta vs tors. theta energy: -92.055 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1193.557457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.557457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.467619 (E_RNA) where: Base-Base interactions energy: -844.158 where: short stacking energy: -348.871 Base-Backbone interact. energy: -1.187 local terms energy: -349.122010 where: bonds (distance) C4'-P energy: -56.556 bonds (distance) P-C4' energy: -65.633 flat angles C4'-P-C4' energy: -63.605 flat angles P-C4'-P energy: -62.022 tors. eta vs tors. theta energy: -101.305 Dist. restrs. and SS energy: 0.910 (S_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: 452 Temperature: 1.250000 Total energy: -1056.357016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.357016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.658632 (E_RNA) where: Base-Base interactions energy: -737.389 where: short stacking energy: -306.742 Base-Backbone interact. energy: -1.942 local terms energy: -318.327233 where: bonds (distance) C4'-P energy: -61.095 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -76.703 flat angles P-C4'-P energy: -56.184 tors. eta vs tors. theta energy: -75.322 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1126.041159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.041159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.853817 (E_RNA) where: Base-Base interactions energy: -802.530 where: short stacking energy: -342.019 Base-Backbone interact. energy: 0.141 local terms energy: -325.464867 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -58.166 flat angles C4'-P-C4' energy: -78.705 flat angles P-C4'-P energy: -45.284 tors. eta vs tors. theta energy: -94.946 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -921.243919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.243919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.840268 (E_RNA) where: Base-Base interactions energy: -642.855 where: short stacking energy: -269.793 Base-Backbone interact. energy: 2.763 local terms energy: -285.748793 where: bonds (distance) C4'-P energy: -72.627 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -64.925 flat angles P-C4'-P energy: -41.404 tors. eta vs tors. theta energy: -56.701 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1450.567135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.567135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.122215 (E_RNA) where: Base-Base interactions energy: -1030.970 where: short stacking energy: -450.535 Base-Backbone interact. energy: -1.388 local terms energy: -418.764347 where: bonds (distance) C4'-P energy: -60.991 bonds (distance) P-C4' energy: -82.539 flat angles C4'-P-C4' energy: -88.942 flat angles P-C4'-P energy: -61.277 tors. eta vs tors. theta energy: -125.015 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1415.466092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.466092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.107125 (E_RNA) where: Base-Base interactions energy: -1001.099 where: short stacking energy: -413.829 Base-Backbone interact. energy: -0.212 local terms energy: -414.795906 where: bonds (distance) C4'-P energy: -73.055 bonds (distance) P-C4' energy: -75.315 flat angles C4'-P-C4' energy: -83.921 flat angles P-C4'-P energy: -58.427 tors. eta vs tors. theta energy: -124.079 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1396.872180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.872180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.766027 (E_RNA) where: Base-Base interactions energy: -992.616 where: short stacking energy: -429.351 Base-Backbone interact. energy: -0.893 local terms energy: -404.256560 where: bonds (distance) C4'-P energy: -67.004 bonds (distance) P-C4' energy: -71.111 flat angles C4'-P-C4' energy: -82.016 flat angles P-C4'-P energy: -56.363 tors. eta vs tors. theta energy: -127.764 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1337.666542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.666542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.999666 (E_RNA) where: Base-Base interactions energy: -950.928 where: short stacking energy: -413.048 Base-Backbone interact. energy: -1.237 local terms energy: -385.834749 where: bonds (distance) C4'-P energy: -62.432 bonds (distance) P-C4' energy: -66.763 flat angles C4'-P-C4' energy: -81.882 flat angles P-C4'-P energy: -54.909 tors. eta vs tors. theta energy: -119.849 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1289.996888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.996888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.476393 (E_RNA) where: Base-Base interactions energy: -888.711 where: short stacking energy: -383.656 Base-Backbone interact. energy: -1.607 local terms energy: -400.157524 where: bonds (distance) C4'-P energy: -75.856 bonds (distance) P-C4' energy: -64.570 flat angles C4'-P-C4' energy: -83.381 flat angles P-C4'-P energy: -58.297 tors. eta vs tors. theta energy: -118.054 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1266.463417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.463417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.780132 (E_RNA) where: Base-Base interactions energy: -884.483 where: short stacking energy: -361.812 Base-Backbone interact. energy: -1.258 local terms energy: -382.038833 where: bonds (distance) C4'-P energy: -72.178 bonds (distance) P-C4' energy: -82.521 flat angles C4'-P-C4' energy: -78.301 flat angles P-C4'-P energy: -47.270 tors. eta vs tors. theta energy: -101.769 Dist. restrs. and SS energy: 1.317 (S_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: 453 Temperature: 1.200000 Total energy: -1119.425206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.425206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.900554 (E_RNA) where: Base-Base interactions energy: -794.404 where: short stacking energy: -321.818 Base-Backbone interact. energy: -3.414 local terms energy: -323.082377 where: bonds (distance) C4'-P energy: -58.016 bonds (distance) P-C4' energy: -76.614 flat angles C4'-P-C4' energy: -72.939 flat angles P-C4'-P energy: -43.861 tors. eta vs tors. theta energy: -71.653 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1130.375014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.375014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.831301 (E_RNA) where: Base-Base interactions energy: -801.951 where: short stacking energy: -315.106 Base-Backbone interact. energy: -2.835 local terms energy: -326.045359 where: bonds (distance) C4'-P energy: -55.967 bonds (distance) P-C4' energy: -73.438 flat angles C4'-P-C4' energy: -67.215 flat angles P-C4'-P energy: -41.024 tors. eta vs tors. theta energy: -88.402 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1029.103835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.103835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.056748 (E_RNA) where: Base-Base interactions energy: -726.604 where: short stacking energy: -303.048 Base-Backbone interact. energy: 1.529 local terms energy: -304.982324 where: bonds (distance) C4'-P energy: -67.933 bonds (distance) P-C4' energy: -65.211 flat angles C4'-P-C4' energy: -63.705 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -75.258 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -930.924238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.924238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.373053 (E_RNA) where: Base-Base interactions energy: -648.488 where: short stacking energy: -267.548 Base-Backbone interact. energy: -0.126 local terms energy: -286.758889 where: bonds (distance) C4'-P energy: -61.097 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -76.969 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -54.686 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1414.288738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.288738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.317718 (E_RNA) where: Base-Base interactions energy: -996.644 where: short stacking energy: -445.096 Base-Backbone interact. energy: -0.225 local terms energy: -418.448580 where: bonds (distance) C4'-P energy: -70.903 bonds (distance) P-C4' energy: -73.604 flat angles C4'-P-C4' energy: -86.710 flat angles P-C4'-P energy: -65.200 tors. eta vs tors. theta energy: -122.031 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1394.657581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.657581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.075045 (E_RNA) where: Base-Base interactions energy: -969.205 where: short stacking energy: -423.488 Base-Backbone interact. energy: -2.632 local terms energy: -423.238192 where: bonds (distance) C4'-P energy: -74.605 bonds (distance) P-C4' energy: -70.832 flat angles C4'-P-C4' energy: -92.011 flat angles P-C4'-P energy: -62.148 tors. eta vs tors. theta energy: -123.643 Dist. restrs. and SS energy: 0.417 (S_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: 454 Temperature: 1.000000 Total energy: -1352.722204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.722204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.236423 (E_RNA) where: Base-Base interactions energy: -951.753 where: short stacking energy: -405.217 Base-Backbone interact. energy: -1.807 local terms energy: -399.676254 where: bonds (distance) C4'-P energy: -72.821 bonds (distance) P-C4' energy: -74.120 flat angles C4'-P-C4' energy: -77.966 flat angles P-C4'-P energy: -56.458 tors. eta vs tors. theta energy: -118.311 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1339.024363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.024363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.836069 (E_RNA) where: Base-Base interactions energy: -963.619 where: short stacking energy: -419.200 Base-Backbone interact. energy: -0.911 local terms energy: -375.305485 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -66.171 flat angles C4'-P-C4' energy: -84.810 flat angles P-C4'-P energy: -57.517 tors. eta vs tors. theta energy: -117.086 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1281.995530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.995530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.579067 (E_RNA) where: Base-Base interactions energy: -887.359 where: short stacking energy: -376.149 Base-Backbone interact. energy: -1.241 local terms energy: -393.979546 where: bonds (distance) C4'-P energy: -65.962 bonds (distance) P-C4' energy: -72.764 flat angles C4'-P-C4' energy: -86.890 flat angles P-C4'-P energy: -64.561 tors. eta vs tors. theta energy: -103.803 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1289.207865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.207865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.702959 (E_RNA) where: Base-Base interactions energy: -908.942 where: short stacking energy: -396.237 Base-Backbone interact. energy: -0.143 local terms energy: -380.617910 where: bonds (distance) C4'-P energy: -67.527 bonds (distance) P-C4' energy: -63.078 flat angles C4'-P-C4' energy: -77.027 flat angles P-C4'-P energy: -54.331 tors. eta vs tors. theta energy: -118.654 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1218.855503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.855503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.033801 (E_RNA) where: Base-Base interactions energy: -857.850 where: short stacking energy: -357.677 Base-Backbone interact. energy: -2.638 local terms energy: -359.545737 where: bonds (distance) C4'-P energy: -68.117 bonds (distance) P-C4' energy: -66.302 flat angles C4'-P-C4' energy: -73.133 flat angles P-C4'-P energy: -43.831 tors. eta vs tors. theta energy: -108.162 Dist. restrs. and SS energy: 1.178 (S_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: 454 Temperature: 1.250000 Total energy: -1111.919381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.919381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.544496 (E_RNA) where: Base-Base interactions energy: -798.301 where: short stacking energy: -318.270 Base-Backbone interact. energy: 2.313 local terms energy: -316.556795 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -66.242 flat angles C4'-P-C4' energy: -70.157 flat angles P-C4'-P energy: -53.472 tors. eta vs tors. theta energy: -82.130 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1036.053643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.053643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.878798 (E_RNA) where: Base-Base interactions energy: -758.751 where: short stacking energy: -304.135 Base-Backbone interact. energy: -0.199 local terms energy: -277.928743 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -65.894 flat angles P-C4'-P energy: -46.931 tors. eta vs tors. theta energy: -68.781 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -900.815549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.815549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.999490 (E_RNA) where: Base-Base interactions energy: -631.851 where: short stacking energy: -253.203 Base-Backbone interact. energy: 3.398 local terms energy: -275.546388 where: bonds (distance) C4'-P energy: -59.548 bonds (distance) P-C4' energy: -57.919 flat angles C4'-P-C4' energy: -73.446 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1439.420864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.420864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.478829 (E_RNA) where: Base-Base interactions energy: -1021.092 where: short stacking energy: -428.758 Base-Backbone interact. energy: -1.567 local terms energy: -416.820238 where: bonds (distance) C4'-P energy: -73.542 bonds (distance) P-C4' energy: -72.128 flat angles C4'-P-C4' energy: -81.282 flat angles P-C4'-P energy: -58.766 tors. eta vs tors. theta energy: -131.103 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. 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: -1412.533297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.533297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.953867 (E_RNA) where: Base-Base interactions energy: -984.576 where: short stacking energy: -414.474 Base-Backbone interact. energy: -0.970 local terms energy: -427.407098 where: bonds (distance) C4'-P energy: -77.390 bonds (distance) P-C4' energy: -72.414 flat angles C4'-P-C4' energy: -93.230 flat angles P-C4'-P energy: -60.296 tors. eta vs tors. theta energy: -124.078 Dist. restrs. and SS energy: 0.421 (S_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: 455 Temperature: 1.000000 Total energy: -1378.087256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.087256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.774377 (E_RNA) where: Base-Base interactions energy: -976.028 where: short stacking energy: -420.540 Base-Backbone interact. energy: -0.923 local terms energy: -401.823591 where: bonds (distance) C4'-P energy: -82.437 bonds (distance) P-C4' energy: -67.025 flat angles C4'-P-C4' energy: -82.360 flat angles P-C4'-P energy: -42.301 tors. eta vs tors. theta energy: -127.701 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1342.537256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.537256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.907937 (E_RNA) where: Base-Base interactions energy: -940.929 where: short stacking energy: -414.579 Base-Backbone interact. energy: -0.619 local terms energy: -401.360391 where: bonds (distance) C4'-P energy: -60.701 bonds (distance) P-C4' energy: -71.670 flat angles C4'-P-C4' energy: -90.074 flat angles P-C4'-P energy: -55.491 tors. eta vs tors. theta energy: -123.424 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1284.620613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.620613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.044607 (E_RNA) where: Base-Base interactions energy: -889.847 where: short stacking energy: -389.655 Base-Backbone interact. energy: -2.378 local terms energy: -392.820015 where: bonds (distance) C4'-P energy: -66.900 bonds (distance) P-C4' energy: -72.487 flat angles C4'-P-C4' energy: -82.236 flat angles P-C4'-P energy: -62.760 tors. eta vs tors. theta energy: -108.437 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1287.159773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.159773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.917718 (E_RNA) where: Base-Base interactions energy: -928.205 where: short stacking energy: -392.622 Base-Backbone interact. energy: -0.600 local terms energy: -359.113192 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -56.374 flat angles C4'-P-C4' energy: -79.618 flat angles P-C4'-P energy: -55.272 tors. eta vs tors. theta energy: -114.986 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1198.333736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.333736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.212722 (E_RNA) where: Base-Base interactions energy: -834.065 where: short stacking energy: -357.313 Base-Backbone interact. energy: -2.438 local terms energy: -362.709119 where: bonds (distance) C4'-P energy: -67.052 bonds (distance) P-C4' energy: -70.652 flat angles C4'-P-C4' energy: -74.011 flat angles P-C4'-P energy: -43.920 tors. eta vs tors. theta energy: -107.074 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1105.868025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.868025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.935753 (E_RNA) where: Base-Base interactions energy: -781.286 where: short stacking energy: -329.331 Base-Backbone interact. energy: -0.945 local terms energy: -326.705247 where: bonds (distance) C4'-P energy: -54.741 bonds (distance) P-C4' energy: -66.235 flat angles C4'-P-C4' energy: -69.078 flat angles P-C4'-P energy: -46.649 tors. eta vs tors. theta energy: -90.002 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1054.639275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.639275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.190460 (E_RNA) where: Base-Base interactions energy: -733.510 where: short stacking energy: -301.218 Base-Backbone interact. energy: 2.720 local terms energy: -325.400339 where: bonds (distance) C4'-P energy: -66.246 bonds (distance) P-C4' energy: -64.715 flat angles C4'-P-C4' energy: -73.747 flat angles P-C4'-P energy: -43.267 tors. eta vs tors. theta energy: -77.426 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -905.690517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.690517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.620161 (E_RNA) where: Base-Base interactions energy: -649.334 where: short stacking energy: -264.261 Base-Backbone interact. energy: 0.462 local terms energy: -259.747863 where: bonds (distance) C4'-P energy: -52.181 bonds (distance) P-C4' energy: -63.162 flat angles C4'-P-C4' energy: -59.563 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -53.896 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1444.776988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.776988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.029815 (E_RNA) where: Base-Base interactions energy: -1023.842 where: short stacking energy: -425.441 Base-Backbone interact. energy: -0.676 local terms energy: -420.511752 where: bonds (distance) C4'-P energy: -82.156 bonds (distance) P-C4' energy: -70.914 flat angles C4'-P-C4' energy: -85.845 flat angles P-C4'-P energy: -54.760 tors. eta vs tors. theta energy: -126.837 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. 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: -1423.698358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.698358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.977782 (E_RNA) where: Base-Base interactions energy: -1007.031 where: short stacking energy: -422.663 Base-Backbone interact. energy: 0.977 local terms energy: -417.923827 where: bonds (distance) C4'-P energy: -73.940 bonds (distance) P-C4' energy: -78.815 flat angles C4'-P-C4' energy: -82.018 flat angles P-C4'-P energy: -58.720 tors. eta vs tors. theta energy: -124.430 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1394.015771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.015771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.232092 (E_RNA) where: Base-Base interactions energy: -987.839 where: short stacking energy: -410.146 Base-Backbone interact. energy: 0.769 local terms energy: -409.161549 where: bonds (distance) C4'-P energy: -72.330 bonds (distance) P-C4' energy: -66.784 flat angles C4'-P-C4' energy: -89.773 flat angles P-C4'-P energy: -61.461 tors. eta vs tors. theta energy: -118.814 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1352.762092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.762092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.518936 (E_RNA) where: Base-Base interactions energy: -936.907 where: short stacking energy: -399.936 Base-Backbone interact. energy: -1.017 local terms energy: -415.594500 where: bonds (distance) C4'-P energy: -72.015 bonds (distance) P-C4' energy: -74.209 flat angles C4'-P-C4' energy: -87.394 flat angles P-C4'-P energy: -65.004 tors. eta vs tors. theta energy: -116.973 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1288.894230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.894230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.659385 (E_RNA) where: Base-Base interactions energy: -899.889 where: short stacking energy: -400.656 Base-Backbone interact. energy: -1.668 local terms energy: -388.102315 where: bonds (distance) C4'-P energy: -63.569 bonds (distance) P-C4' energy: -72.437 flat angles C4'-P-C4' energy: -89.777 flat angles P-C4'-P energy: -47.275 tors. eta vs tors. theta energy: -115.044 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1286.424406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.424406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.507494 (E_RNA) where: Base-Base interactions energy: -902.904 where: short stacking energy: -382.925 Base-Backbone interact. energy: -2.041 local terms energy: -382.562318 where: bonds (distance) C4'-P energy: -59.513 bonds (distance) P-C4' energy: -77.906 flat angles C4'-P-C4' energy: -80.792 flat angles P-C4'-P energy: -54.729 tors. eta vs tors. theta energy: -109.624 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1175.747337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.747337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.244650 (E_RNA) where: Base-Base interactions energy: -837.258 where: short stacking energy: -321.197 Base-Backbone interact. energy: -2.885 local terms energy: -336.101207 where: bonds (distance) C4'-P energy: -54.447 bonds (distance) P-C4' energy: -64.210 flat angles C4'-P-C4' energy: -74.086 flat angles P-C4'-P energy: -51.206 tors. eta vs tors. theta energy: -92.152 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1124.341351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.341351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.474814 (E_RNA) where: Base-Base interactions energy: -809.307 where: short stacking energy: -319.277 Base-Backbone interact. energy: -1.257 local terms energy: -314.911328 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -65.979 flat angles C4'-P-C4' energy: -67.500 flat angles P-C4'-P energy: -50.118 tors. eta vs tors. theta energy: -81.595 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1075.499024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.499024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.728964 (E_RNA) where: Base-Base interactions energy: -768.225 where: short stacking energy: -338.564 Base-Backbone interact. energy: -1.544 local terms energy: -306.959908 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -68.269 flat angles P-C4'-P energy: -42.209 tors. eta vs tors. theta energy: -88.908 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -920.754133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.754133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.426515 (E_RNA) where: Base-Base interactions energy: -641.133 where: short stacking energy: -263.215 Base-Backbone interact. energy: -1.684 local terms energy: -281.609354 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -65.889 flat angles C4'-P-C4' energy: -67.708 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -65.852 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1443.189156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.189156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.352432 (E_RNA) where: Base-Base interactions energy: -1028.661 where: short stacking energy: -435.620 Base-Backbone interact. energy: -3.095 local terms energy: -412.595746 where: bonds (distance) C4'-P energy: -66.535 bonds (distance) P-C4' energy: -69.283 flat angles C4'-P-C4' energy: -89.407 flat angles P-C4'-P energy: -59.553 tors. eta vs tors. theta energy: -127.817 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1440.390776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.390776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.080059 (E_RNA) where: Base-Base interactions energy: -1013.128 where: short stacking energy: -420.284 Base-Backbone interact. energy: -2.661 local terms energy: -426.290774 where: bonds (distance) C4'-P energy: -80.822 bonds (distance) P-C4' energy: -72.505 flat angles C4'-P-C4' energy: -81.806 flat angles P-C4'-P energy: -64.512 tors. eta vs tors. theta energy: -126.645 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. 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: -1372.866471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.866471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.639388 (E_RNA) where: Base-Base interactions energy: -973.844 where: short stacking energy: -423.900 Base-Backbone interact. energy: 1.230 local terms energy: -401.025298 where: bonds (distance) C4'-P energy: -74.600 bonds (distance) P-C4' energy: -78.679 flat angles C4'-P-C4' energy: -76.827 flat angles P-C4'-P energy: -49.079 tors. eta vs tors. theta energy: -121.840 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1352.587565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.587565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.819443 (E_RNA) where: Base-Base interactions energy: -954.526 where: short stacking energy: -408.926 Base-Backbone interact. energy: -2.030 local terms energy: -396.263341 where: bonds (distance) C4'-P energy: -74.933 bonds (distance) P-C4' energy: -59.355 flat angles C4'-P-C4' energy: -86.195 flat angles P-C4'-P energy: -55.179 tors. eta vs tors. theta energy: -120.602 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1334.733403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.733403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.117772 (E_RNA) where: Base-Base interactions energy: -932.469 where: short stacking energy: -399.703 Base-Backbone interact. energy: -1.310 local terms energy: -401.338228 where: bonds (distance) C4'-P energy: -66.865 bonds (distance) P-C4' energy: -70.777 flat angles C4'-P-C4' energy: -86.066 flat angles P-C4'-P energy: -56.477 tors. eta vs tors. theta energy: -121.153 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1249.030656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.030656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.985751 (E_RNA) where: Base-Base interactions energy: -870.548 where: short stacking energy: -363.225 Base-Backbone interact. energy: -1.374 local terms energy: -378.063901 where: bonds (distance) C4'-P energy: -69.217 bonds (distance) P-C4' energy: -76.542 flat angles C4'-P-C4' energy: -78.930 flat angles P-C4'-P energy: -47.846 tors. eta vs tors. theta energy: -105.529 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1184.378360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.378360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.036202 (E_RNA) where: Base-Base interactions energy: -826.368 where: short stacking energy: -360.268 Base-Backbone interact. energy: -2.168 local terms energy: -357.499812 where: bonds (distance) C4'-P energy: -70.957 bonds (distance) P-C4' energy: -77.559 flat angles C4'-P-C4' energy: -72.031 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -99.981 Dist. restrs. and SS energy: 1.658 (S_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: 457 Temperature: 1.250000 Total energy: -1120.277621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.277621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.239668 (E_RNA) where: Base-Base interactions energy: -786.071 where: short stacking energy: -310.822 Base-Backbone interact. energy: -0.311 local terms energy: -334.858277 where: bonds (distance) C4'-P energy: -59.851 bonds (distance) P-C4' energy: -66.494 flat angles C4'-P-C4' energy: -77.619 flat angles P-C4'-P energy: -44.448 tors. eta vs tors. theta energy: -86.446 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. 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: -1033.798950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.798950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.486926 (E_RNA) where: Base-Base interactions energy: -702.827 where: short stacking energy: -298.791 Base-Backbone interact. energy: -0.424 local terms energy: -331.236210 where: bonds (distance) C4'-P energy: -65.898 bonds (distance) P-C4' energy: -64.402 flat angles C4'-P-C4' energy: -81.366 flat angles P-C4'-P energy: -43.242 tors. eta vs tors. theta energy: -76.328 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -930.208887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.208887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.359934 (E_RNA) where: Base-Base interactions energy: -650.580 where: short stacking energy: -276.009 Base-Backbone interact. energy: 0.952 local terms energy: -294.731152 where: bonds (distance) C4'-P energy: -58.017 bonds (distance) P-C4' energy: -63.837 flat angles C4'-P-C4' energy: -54.241 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -80.976 Dist. restrs. and SS energy: 14.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1444.885707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.885707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.807606 (E_RNA) where: Base-Base interactions energy: -1026.539 where: short stacking energy: -424.646 Base-Backbone interact. energy: 0.009 local terms energy: -419.277855 where: bonds (distance) C4'-P energy: -71.672 bonds (distance) P-C4' energy: -74.118 flat angles C4'-P-C4' energy: -87.046 flat angles P-C4'-P energy: -62.685 tors. eta vs tors. theta energy: -123.757 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. 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: -1431.440235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.440235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.150859 (E_RNA) where: Base-Base interactions energy: -1000.807 where: short stacking energy: -435.648 Base-Backbone interact. energy: -2.268 local terms energy: -429.076154 where: bonds (distance) C4'-P energy: -77.413 bonds (distance) P-C4' energy: -76.807 flat angles C4'-P-C4' energy: -89.058 flat angles P-C4'-P energy: -56.435 tors. eta vs tors. theta energy: -129.363 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. 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: -1381.492250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.492250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.709426 (E_RNA) where: Base-Base interactions energy: -950.804 where: short stacking energy: -416.723 Base-Backbone interact. energy: -1.411 local terms energy: -429.494922 where: bonds (distance) C4'-P energy: -73.237 bonds (distance) P-C4' energy: -83.066 flat angles C4'-P-C4' energy: -85.241 flat angles P-C4'-P energy: -62.797 tors. eta vs tors. theta energy: -125.154 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1374.538323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.538323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.051672 (E_RNA) where: Base-Base interactions energy: -973.318 where: short stacking energy: -424.079 Base-Backbone interact. energy: 3.662 local terms energy: -405.395166 where: bonds (distance) C4'-P energy: -73.209 bonds (distance) P-C4' energy: -66.928 flat angles C4'-P-C4' energy: -86.056 flat angles P-C4'-P energy: -53.992 tors. eta vs tors. theta energy: -125.210 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1321.889226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.889226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.668302 (E_RNA) where: Base-Base interactions energy: -940.707 where: short stacking energy: -415.008 Base-Backbone interact. energy: -0.542 local terms energy: -381.418608 where: bonds (distance) C4'-P energy: -69.038 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -87.689 flat angles P-C4'-P energy: -55.032 tors. eta vs tors. theta energy: -120.634 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1275.076823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.076823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.795585 (E_RNA) where: Base-Base interactions energy: -910.857 where: short stacking energy: -362.055 Base-Backbone interact. energy: -0.196 local terms energy: -365.743012 where: bonds (distance) C4'-P energy: -60.429 bonds (distance) P-C4' energy: -72.772 flat angles C4'-P-C4' energy: -82.339 flat angles P-C4'-P energy: -42.599 tors. eta vs tors. theta energy: -107.604 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1211.161145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.161145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.579565 (E_RNA) where: Base-Base interactions energy: -841.387 where: short stacking energy: -363.674 Base-Backbone interact. energy: -0.162 local terms energy: -371.029709 where: bonds (distance) C4'-P energy: -64.494 bonds (distance) P-C4' energy: -75.742 flat angles C4'-P-C4' energy: -83.124 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -105.746 Dist. restrs. and SS energy: 1.418 (S_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: 458 Temperature: 1.250000 Total energy: -1153.794586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.794586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.902187 (E_RNA) where: Base-Base interactions energy: -807.136 where: short stacking energy: -343.933 Base-Backbone interact. energy: -0.692 local terms energy: -347.074812 where: bonds (distance) C4'-P energy: -65.399 bonds (distance) P-C4' energy: -61.025 flat angles C4'-P-C4' energy: -75.924 flat angles P-C4'-P energy: -54.519 tors. eta vs tors. theta energy: -90.208 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -998.492422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.492422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.279304 (E_RNA) where: Base-Base interactions energy: -719.715 where: short stacking energy: -292.865 Base-Backbone interact. energy: -1.588 local terms energy: -278.976485 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -72.098 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -71.347 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. 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: -962.363176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.363176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.679294 (E_RNA) where: Base-Base interactions energy: -680.252 where: short stacking energy: -285.785 Base-Backbone interact. energy: -0.601 local terms energy: -282.826335 where: bonds (distance) C4'-P energy: -58.924 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -46.220 tors. eta vs tors. theta energy: -82.631 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1447.495753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.495753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.298533 (E_RNA) where: Base-Base interactions energy: -1023.544 where: short stacking energy: -444.423 Base-Backbone interact. energy: 0.025 local terms energy: -426.778907 where: bonds (distance) C4'-P energy: -78.346 bonds (distance) P-C4' energy: -83.346 flat angles C4'-P-C4' energy: -79.310 flat angles P-C4'-P energy: -59.747 tors. eta vs tors. theta energy: -126.029 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1406.032034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.032034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.643809 (E_RNA) where: Base-Base interactions energy: -997.407 where: short stacking energy: -421.638 Base-Backbone interact. energy: -1.184 local terms energy: -408.053174 where: bonds (distance) C4'-P energy: -69.263 bonds (distance) P-C4' energy: -71.490 flat angles C4'-P-C4' energy: -88.598 flat angles P-C4'-P energy: -49.992 tors. eta vs tors. theta energy: -128.710 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1371.498448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.498448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.925445 (E_RNA) where: Base-Base interactions energy: -945.953 where: short stacking energy: -409.553 Base-Backbone interact. energy: -1.884 local terms energy: -424.088402 where: bonds (distance) C4'-P energy: -73.492 bonds (distance) P-C4' energy: -73.644 flat angles C4'-P-C4' energy: -78.545 flat angles P-C4'-P energy: -72.479 tors. eta vs tors. theta energy: -125.928 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1356.388158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.388158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.753439 (E_RNA) where: Base-Base interactions energy: -957.362 where: short stacking energy: -406.559 Base-Backbone interact. energy: -1.932 local terms energy: -397.459308 where: bonds (distance) C4'-P energy: -74.033 bonds (distance) P-C4' energy: -56.811 flat angles C4'-P-C4' energy: -85.975 flat angles P-C4'-P energy: -58.713 tors. eta vs tors. theta energy: -121.927 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1318.069300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.069300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.561940 (E_RNA) where: Base-Base interactions energy: -934.925 where: short stacking energy: -399.968 Base-Backbone interact. energy: -1.385 local terms energy: -382.251940 where: bonds (distance) C4'-P energy: -66.861 bonds (distance) P-C4' energy: -68.812 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -43.267 tors. eta vs tors. theta energy: -118.875 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1242.100637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.100637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.176262 (E_RNA) where: Base-Base interactions energy: -895.091 where: short stacking energy: -375.446 Base-Backbone interact. energy: 1.774 local terms energy: -349.859479 where: bonds (distance) C4'-P energy: -56.489 bonds (distance) P-C4' energy: -63.730 flat angles C4'-P-C4' energy: -81.318 flat angles P-C4'-P energy: -45.318 tors. eta vs tors. theta energy: -103.005 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1196.189069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.189069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.612063 (E_RNA) where: Base-Base interactions energy: -840.958 where: short stacking energy: -344.144 Base-Backbone interact. energy: -1.425 local terms energy: -354.228434 where: bonds (distance) C4'-P energy: -68.183 bonds (distance) P-C4' energy: -68.717 flat angles C4'-P-C4' energy: -80.992 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -102.787 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1103.470003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.470003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.082017 (E_RNA) where: Base-Base interactions energy: -784.839 where: short stacking energy: -335.961 Base-Backbone interact. energy: 3.908 local terms energy: -323.151088 where: bonds (distance) C4'-P energy: -66.617 bonds (distance) P-C4' energy: -57.402 flat angles C4'-P-C4' energy: -61.387 flat angles P-C4'-P energy: -50.015 tors. eta vs tors. theta energy: -87.729 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -956.400236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.400236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.028627 (E_RNA) where: Base-Base interactions energy: -690.958 where: short stacking energy: -283.543 Base-Backbone interact. energy: 0.475 local terms energy: -269.545713 where: bonds (distance) C4'-P energy: -55.933 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -63.924 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -69.822 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. 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: -985.406272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.406272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.710021 (E_RNA) where: Base-Base interactions energy: -701.665 where: short stacking energy: -278.789 Base-Backbone interact. energy: -1.638 local terms energy: -283.406884 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -55.905 flat angles C4'-P-C4' energy: -66.835 flat angles P-C4'-P energy: -41.923 tors. eta vs tors. theta energy: -67.044 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1445.024877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.024877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.686944 (E_RNA) where: Base-Base interactions energy: -1016.259 where: short stacking energy: -433.566 Base-Backbone interact. energy: 0.158 local terms energy: -429.585336 where: bonds (distance) C4'-P energy: -78.667 bonds (distance) P-C4' energy: -78.844 flat angles C4'-P-C4' energy: -87.847 flat angles P-C4'-P energy: -61.968 tors. eta vs tors. theta energy: -122.261 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1415.967374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.967374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.519652 (E_RNA) where: Base-Base interactions energy: -1010.935 where: short stacking energy: -433.647 Base-Backbone interact. energy: -1.977 local terms energy: -404.607420 where: bonds (distance) C4'-P energy: -58.876 bonds (distance) P-C4' energy: -73.072 flat angles C4'-P-C4' energy: -89.728 flat angles P-C4'-P energy: -54.126 tors. eta vs tors. theta energy: -128.806 Dist. restrs. and SS energy: 1.552 (S_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: 460 Temperature: 1.000000 Total energy: -1372.298241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.298241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.622253 (E_RNA) where: Base-Base interactions energy: -967.116 where: short stacking energy: -430.554 Base-Backbone interact. energy: -1.834 local terms energy: -403.672846 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -74.938 flat angles C4'-P-C4' energy: -86.291 flat angles P-C4'-P energy: -55.021 tors. eta vs tors. theta energy: -125.241 Dist. restrs. and SS energy: 0.324 (S_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: 460 Temperature: 1.050000 Total energy: -1344.284266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.284266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.615292 (E_RNA) where: Base-Base interactions energy: -944.164 where: short stacking energy: -408.758 Base-Backbone interact. energy: -1.342 local terms energy: -399.109147 where: bonds (distance) C4'-P energy: -58.305 bonds (distance) P-C4' energy: -70.966 flat angles C4'-P-C4' energy: -80.851 flat angles P-C4'-P energy: -64.177 tors. eta vs tors. theta energy: -124.810 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1299.844743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.844743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.456321 (E_RNA) where: Base-Base interactions energy: -931.835 where: short stacking energy: -403.365 Base-Backbone interact. energy: -1.314 local terms energy: -367.307231 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -75.974 flat angles C4'-P-C4' energy: -73.076 flat angles P-C4'-P energy: -49.714 tors. eta vs tors. theta energy: -120.263 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1255.539226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.539226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.207222 (E_RNA) where: Base-Base interactions energy: -889.404 where: short stacking energy: -376.348 Base-Backbone interact. energy: -0.800 local terms energy: -366.002846 where: bonds (distance) C4'-P energy: -67.418 bonds (distance) P-C4' energy: -68.845 flat angles C4'-P-C4' energy: -76.671 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -109.420 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1242.337212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.337212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.264229 (E_RNA) where: Base-Base interactions energy: -873.907 where: short stacking energy: -375.282 Base-Backbone interact. energy: -1.444 local terms energy: -367.913158 where: bonds (distance) C4'-P energy: -77.639 bonds (distance) P-C4' energy: -62.318 flat angles C4'-P-C4' energy: -73.931 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -109.992 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1159.799083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.799083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.462494 (E_RNA) where: Base-Base interactions energy: -823.422 where: short stacking energy: -340.344 Base-Backbone interact. energy: -0.655 local terms energy: -339.385474 where: bonds (distance) C4'-P energy: -57.185 bonds (distance) P-C4' energy: -65.618 flat angles C4'-P-C4' energy: -69.337 flat angles P-C4'-P energy: -50.434 tors. eta vs tors. theta energy: -96.811 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1035.095541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.095541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.890895 (E_RNA) where: Base-Base interactions energy: -740.994 where: short stacking energy: -299.238 Base-Backbone interact. energy: -1.811 local terms energy: -293.086121 where: bonds (distance) C4'-P energy: -57.384 bonds (distance) P-C4' energy: -55.828 flat angles C4'-P-C4' energy: -69.893 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -71.085 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -966.741293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.741293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.048812 (E_RNA) where: Base-Base interactions energy: -687.052 where: short stacking energy: -251.767 Base-Backbone interact. energy: -1.901 local terms energy: -280.095520 where: bonds (distance) C4'-P energy: -58.303 bonds (distance) P-C4' energy: -58.157 flat angles C4'-P-C4' energy: -66.499 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -66.145 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1443.076200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.076200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.711320 (E_RNA) where: Base-Base interactions energy: -1016.035 where: short stacking energy: -440.090 Base-Backbone interact. energy: -0.142 local terms energy: -427.534332 where: bonds (distance) C4'-P energy: -75.882 bonds (distance) P-C4' energy: -75.124 flat angles C4'-P-C4' energy: -88.535 flat angles P-C4'-P energy: -59.469 tors. eta vs tors. theta energy: -128.524 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1414.713470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.713470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.815486 (E_RNA) where: Base-Base interactions energy: -1014.513 where: short stacking energy: -439.652 Base-Backbone interact. energy: -2.449 local terms energy: -400.853516 where: bonds (distance) C4'-P energy: -68.089 bonds (distance) P-C4' energy: -56.979 flat angles C4'-P-C4' energy: -92.932 flat angles P-C4'-P energy: -59.103 tors. eta vs tors. theta energy: -123.749 Dist. restrs. and SS energy: 3.102 (S_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: 461 Temperature: 1.000000 Total energy: -1390.823048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.823048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.298633 (E_RNA) where: Base-Base interactions energy: -983.207 where: short stacking energy: -418.729 Base-Backbone interact. energy: -1.968 local terms energy: -406.123241 where: bonds (distance) C4'-P energy: -68.239 bonds (distance) P-C4' energy: -75.856 flat angles C4'-P-C4' energy: -85.935 flat angles P-C4'-P energy: -59.506 tors. eta vs tors. theta energy: -116.588 Dist. restrs. and SS energy: 0.476 (S_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: 461 Temperature: 1.050000 Total energy: -1372.497124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.497124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.138530 (E_RNA) where: Base-Base interactions energy: -946.091 where: short stacking energy: -418.310 Base-Backbone interact. energy: -1.489 local terms energy: -425.558730 where: bonds (distance) C4'-P energy: -72.286 bonds (distance) P-C4' energy: -80.101 flat angles C4'-P-C4' energy: -90.640 flat angles P-C4'-P energy: -57.856 tors. eta vs tors. theta energy: -124.675 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1300.800709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.800709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.053223 (E_RNA) where: Base-Base interactions energy: -901.059 where: short stacking energy: -393.194 Base-Backbone interact. energy: -0.962 local terms energy: -400.032298 where: bonds (distance) C4'-P energy: -72.497 bonds (distance) P-C4' energy: -73.055 flat angles C4'-P-C4' energy: -83.161 flat angles P-C4'-P energy: -63.457 tors. eta vs tors. theta energy: -107.862 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1258.733314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.733314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.471982 (E_RNA) where: Base-Base interactions energy: -880.500 where: short stacking energy: -370.275 Base-Backbone interact. energy: -1.893 local terms energy: -377.079370 where: bonds (distance) C4'-P energy: -64.019 bonds (distance) P-C4' energy: -71.315 flat angles C4'-P-C4' energy: -81.459 flat angles P-C4'-P energy: -49.958 tors. eta vs tors. theta energy: -110.328 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1267.239361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.239361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.232490 (E_RNA) where: Base-Base interactions energy: -907.613 where: short stacking energy: -392.311 Base-Backbone interact. energy: -1.320 local terms energy: -359.299489 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -62.044 flat angles C4'-P-C4' energy: -75.786 flat angles P-C4'-P energy: -56.313 tors. eta vs tors. theta energy: -112.866 Dist. restrs. and SS energy: 0.993 (S_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: 461 Temperature: 1.250000 Total energy: -1086.251296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.251296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.680009 (E_RNA) where: Base-Base interactions energy: -768.989 where: short stacking energy: -327.052 Base-Backbone interact. energy: -1.753 local terms energy: -315.938185 where: bonds (distance) C4'-P energy: -60.007 bonds (distance) P-C4' energy: -62.244 flat angles C4'-P-C4' energy: -71.175 flat angles P-C4'-P energy: -42.301 tors. eta vs tors. theta energy: -80.212 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1085.048743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.048743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.946600 (E_RNA) where: Base-Base interactions energy: -788.690 where: short stacking energy: -314.140 Base-Backbone interact. energy: -0.502 local terms energy: -296.754010 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -66.255 flat angles C4'-P-C4' energy: -69.592 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -81.546 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -925.155715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.155715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.267156 (E_RNA) where: Base-Base interactions energy: -638.251 where: short stacking energy: -265.230 Base-Backbone interact. energy: 0.617 local terms energy: -291.633237 where: bonds (distance) C4'-P energy: -56.413 bonds (distance) P-C4' energy: -57.959 flat angles C4'-P-C4' energy: -62.117 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -70.555 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1438.975953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.975953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.162924 (E_RNA) where: Base-Base interactions energy: -1006.432 where: short stacking energy: -426.471 Base-Backbone interact. energy: -3.496 local terms energy: -430.234752 where: bonds (distance) C4'-P energy: -74.366 bonds (distance) P-C4' energy: -80.132 flat angles C4'-P-C4' energy: -93.509 flat angles P-C4'-P energy: -60.332 tors. eta vs tors. theta energy: -121.896 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. 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: -1433.762526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.762526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.916650 (E_RNA) where: Base-Base interactions energy: -1022.179 where: short stacking energy: -443.577 Base-Backbone interact. energy: 1.339 local terms energy: -414.077407 where: bonds (distance) C4'-P energy: -65.707 bonds (distance) P-C4' energy: -68.965 flat angles C4'-P-C4' energy: -88.580 flat angles P-C4'-P energy: -61.647 tors. eta vs tors. theta energy: -129.179 Dist. restrs. and SS energy: 1.154 (S_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: 462 Temperature: 1.000000 Total energy: -1367.372388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.372388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.826476 (E_RNA) where: Base-Base interactions energy: -971.651 where: short stacking energy: -434.128 Base-Backbone interact. energy: -1.620 local terms energy: -394.555729 where: bonds (distance) C4'-P energy: -68.842 bonds (distance) P-C4' energy: -59.962 flat angles C4'-P-C4' energy: -84.671 flat angles P-C4'-P energy: -52.815 tors. eta vs tors. theta energy: -128.266 Dist. restrs. and SS energy: 0.454 (S_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: 462 Temperature: 1.050000 Total energy: -1352.496954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.496954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.019710 (E_RNA) where: Base-Base interactions energy: -948.188 where: short stacking energy: -417.012 Base-Backbone interact. energy: 3.391 local terms energy: -408.223088 where: bonds (distance) C4'-P energy: -77.316 bonds (distance) P-C4' energy: -59.523 flat angles C4'-P-C4' energy: -83.482 flat angles P-C4'-P energy: -60.885 tors. eta vs tors. theta energy: -127.017 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1316.467609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.467609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.213289 (E_RNA) where: Base-Base interactions energy: -910.526 where: short stacking energy: -387.510 Base-Backbone interact. energy: -1.741 local terms energy: -404.946371 where: bonds (distance) C4'-P energy: -72.860 bonds (distance) P-C4' energy: -69.806 flat angles C4'-P-C4' energy: -82.872 flat angles P-C4'-P energy: -61.122 tors. eta vs tors. theta energy: -118.286 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1251.696640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.696640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.238851 (E_RNA) where: Base-Base interactions energy: -881.719 where: short stacking energy: -376.716 Base-Backbone interact. energy: 0.152 local terms energy: -370.671998 where: bonds (distance) C4'-P energy: -64.434 bonds (distance) P-C4' energy: -77.851 flat angles C4'-P-C4' energy: -72.441 flat angles P-C4'-P energy: -59.476 tors. eta vs tors. theta energy: -96.470 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1246.917158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.917158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.519925 (E_RNA) where: Base-Base interactions energy: -886.368 where: short stacking energy: -382.063 Base-Backbone interact. energy: 1.173 local terms energy: -362.325028 where: bonds (distance) C4'-P energy: -61.175 bonds (distance) P-C4' energy: -69.899 flat angles C4'-P-C4' energy: -73.048 flat angles P-C4'-P energy: -53.124 tors. eta vs tors. theta energy: -105.080 Dist. restrs. and SS energy: 0.603 (S_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: 462 Temperature: 1.250000 Total energy: -1132.417605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.417605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.328506 (E_RNA) where: Base-Base interactions energy: -797.652 where: short stacking energy: -330.503 Base-Backbone interact. energy: -2.589 local terms energy: -333.088039 where: bonds (distance) C4'-P energy: -69.133 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -71.026 flat angles P-C4'-P energy: -46.064 tors. eta vs tors. theta energy: -95.417 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1107.047800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.047800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.118592 (E_RNA) where: Base-Base interactions energy: -776.836 where: short stacking energy: -334.480 Base-Backbone interact. energy: 2.321 local terms energy: -333.603214 where: bonds (distance) C4'-P energy: -55.892 bonds (distance) P-C4' energy: -68.709 flat angles C4'-P-C4' energy: -69.398 flat angles P-C4'-P energy: -44.241 tors. eta vs tors. theta energy: -95.363 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -952.432201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.432201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.024410 (E_RNA) where: Base-Base interactions energy: -665.622 where: short stacking energy: -272.810 Base-Backbone interact. energy: -3.362 local terms energy: -289.040304 where: bonds (distance) C4'-P energy: -67.026 bonds (distance) P-C4' energy: -56.827 flat angles C4'-P-C4' energy: -65.677 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -67.068 Dist. restrs. and SS energy: 5.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1450.581133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.581133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.062901 (E_RNA) where: Base-Base interactions energy: -1012.263 where: short stacking energy: -438.653 Base-Backbone interact. energy: -1.364 local terms energy: -438.435466 where: bonds (distance) C4'-P energy: -73.026 bonds (distance) P-C4' energy: -77.995 flat angles C4'-P-C4' energy: -94.541 flat angles P-C4'-P energy: -59.154 tors. eta vs tors. theta energy: -133.720 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1407.872237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.872237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.100200 (E_RNA) where: Base-Base interactions energy: -978.635 where: short stacking energy: -406.271 Base-Backbone interact. energy: -3.238 local terms energy: -426.227905 where: bonds (distance) C4'-P energy: -80.168 bonds (distance) P-C4' energy: -79.149 flat angles C4'-P-C4' energy: -88.536 flat angles P-C4'-P energy: -59.534 tors. eta vs tors. theta energy: -118.841 Dist. restrs. and SS energy: 0.228 (S_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: 463 Temperature: 1.000000 Total energy: -1399.927713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.927713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.347205 (E_RNA) where: Base-Base interactions energy: -990.478 where: short stacking energy: -433.044 Base-Backbone interact. energy: -1.154 local terms energy: -408.715175 where: bonds (distance) C4'-P energy: -53.172 bonds (distance) P-C4' energy: -72.666 flat angles C4'-P-C4' energy: -92.552 flat angles P-C4'-P energy: -66.502 tors. eta vs tors. theta energy: -123.822 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1345.931611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.931611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.627122 (E_RNA) where: Base-Base interactions energy: -955.868 where: short stacking energy: -423.039 Base-Backbone interact. energy: -1.438 local terms energy: -389.321464 where: bonds (distance) C4'-P energy: -56.260 bonds (distance) P-C4' energy: -71.583 flat angles C4'-P-C4' energy: -88.417 flat angles P-C4'-P energy: -56.232 tors. eta vs tors. theta energy: -116.830 Dist. restrs. and SS energy: 0.696 (S_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: 463 Temperature: 1.100000 Total energy: -1306.588917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.588917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.796346 (E_RNA) where: Base-Base interactions energy: -916.922 where: short stacking energy: -400.690 Base-Backbone interact. energy: 1.988 local terms energy: -391.861691 where: bonds (distance) C4'-P energy: -70.485 bonds (distance) P-C4' energy: -71.813 flat angles C4'-P-C4' energy: -75.100 flat angles P-C4'-P energy: -61.227 tors. eta vs tors. theta energy: -113.238 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1253.984735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.984735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.754218 (E_RNA) where: Base-Base interactions energy: -881.330 where: short stacking energy: -372.434 Base-Backbone interact. energy: 0.243 local terms energy: -373.667101 where: bonds (distance) C4'-P energy: -69.208 bonds (distance) P-C4' energy: -73.313 flat angles C4'-P-C4' energy: -77.069 flat angles P-C4'-P energy: -44.931 tors. eta vs tors. theta energy: -109.145 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1235.472936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.472936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.207340 (E_RNA) where: Base-Base interactions energy: -874.856 where: short stacking energy: -362.901 Base-Backbone interact. energy: -0.803 local terms energy: -360.548943 where: bonds (distance) C4'-P energy: -61.833 bonds (distance) P-C4' energy: -67.121 flat angles C4'-P-C4' energy: -79.465 flat angles P-C4'-P energy: -50.198 tors. eta vs tors. theta energy: -101.933 Dist. restrs. and SS energy: 0.734 (S_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: 463 Temperature: 1.250000 Total energy: -1098.295824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.295824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.408391 (E_RNA) where: Base-Base interactions energy: -783.993 where: short stacking energy: -348.960 Base-Backbone interact. energy: -1.352 local terms energy: -314.062749 where: bonds (distance) C4'-P energy: -56.152 bonds (distance) P-C4' energy: -71.925 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -42.544 tors. eta vs tors. theta energy: -84.631 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1054.634425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.634425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.246121 (E_RNA) where: Base-Base interactions energy: -751.776 where: short stacking energy: -315.043 Base-Backbone interact. energy: -0.393 local terms energy: -303.076642 where: bonds (distance) C4'-P energy: -60.740 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -77.756 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -72.758 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -945.793737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.793737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.130668 (E_RNA) where: Base-Base interactions energy: -678.679 where: short stacking energy: -274.596 Base-Backbone interact. energy: -1.814 local terms energy: -271.638281 where: bonds (distance) C4'-P energy: -55.491 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -63.531 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -68.177 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1459.877527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.877527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.921334 (E_RNA) where: Base-Base interactions energy: -1030.148 where: short stacking energy: -437.630 Base-Backbone interact. energy: 1.559 local terms energy: -432.331712 where: bonds (distance) C4'-P energy: -80.808 bonds (distance) P-C4' energy: -63.428 flat angles C4'-P-C4' energy: -95.495 flat angles P-C4'-P energy: -64.062 tors. eta vs tors. theta energy: -128.539 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1418.561586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.561586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.299359 (E_RNA) where: Base-Base interactions energy: -995.491 where: short stacking energy: -437.083 Base-Backbone interact. energy: 0.629 local terms energy: -424.437366 where: bonds (distance) C4'-P energy: -74.397 bonds (distance) P-C4' energy: -75.073 flat angles C4'-P-C4' energy: -88.122 flat angles P-C4'-P energy: -56.458 tors. eta vs tors. theta energy: -130.388 Dist. restrs. and SS energy: 0.738 (S_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: 464 Temperature: 1.000000 Total energy: -1382.370053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.370053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.502176 (E_RNA) where: Base-Base interactions energy: -994.236 where: short stacking energy: -427.757 Base-Backbone interact. energy: -0.895 local terms energy: -387.371157 where: bonds (distance) C4'-P energy: -63.628 bonds (distance) P-C4' energy: -68.337 flat angles C4'-P-C4' energy: -85.107 flat angles P-C4'-P energy: -52.212 tors. eta vs tors. theta energy: -118.086 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1334.354770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.354770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.999919 (E_RNA) where: Base-Base interactions energy: -929.057 where: short stacking energy: -407.536 Base-Backbone interact. energy: -0.960 local terms energy: -404.983140 where: bonds (distance) C4'-P energy: -79.229 bonds (distance) P-C4' energy: -63.482 flat angles C4'-P-C4' energy: -83.101 flat angles P-C4'-P energy: -59.975 tors. eta vs tors. theta energy: -119.196 Dist. restrs. and SS energy: 0.645 (S_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: 464 Temperature: 1.100000 Total energy: -1303.367156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.367156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.060833 (E_RNA) where: Base-Base interactions energy: -912.341 where: short stacking energy: -400.257 Base-Backbone interact. energy: -0.678 local terms energy: -391.042476 where: bonds (distance) C4'-P energy: -68.903 bonds (distance) P-C4' energy: -73.164 flat angles C4'-P-C4' energy: -82.249 flat angles P-C4'-P energy: -50.559 tors. eta vs tors. theta energy: -116.168 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1254.794917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.794917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.580930 (E_RNA) where: Base-Base interactions energy: -900.174 where: short stacking energy: -354.562 Base-Backbone interact. energy: 2.563 local terms energy: -357.969518 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -65.026 flat angles C4'-P-C4' energy: -89.966 flat angles P-C4'-P energy: -54.518 tors. eta vs tors. theta energy: -101.582 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1238.529944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.529944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.867969 (E_RNA) where: Base-Base interactions energy: -883.345 where: short stacking energy: -374.640 Base-Backbone interact. energy: -0.712 local terms energy: -354.810186 where: bonds (distance) C4'-P energy: -58.307 bonds (distance) P-C4' energy: -64.032 flat angles C4'-P-C4' energy: -76.525 flat angles P-C4'-P energy: -50.219 tors. eta vs tors. theta energy: -105.728 Dist. restrs. and SS energy: 0.338 (S_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: 464 Temperature: 1.250000 Total energy: -1114.112535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.112535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.647568 (E_RNA) where: Base-Base interactions energy: -772.610 where: short stacking energy: -302.707 Base-Backbone interact. energy: -1.394 local terms energy: -341.643122 where: bonds (distance) C4'-P energy: -64.352 bonds (distance) P-C4' energy: -69.948 flat angles C4'-P-C4' energy: -65.544 flat angles P-C4'-P energy: -48.853 tors. eta vs tors. theta energy: -92.947 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1036.315831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.315831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.527248 (E_RNA) where: Base-Base interactions energy: -756.453 where: short stacking energy: -330.938 Base-Backbone interact. energy: 4.287 local terms energy: -288.361648 where: bonds (distance) C4'-P energy: -66.606 bonds (distance) P-C4' energy: -54.768 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -81.072 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -982.247861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.247861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.668824 (E_RNA) where: Base-Base interactions energy: -699.515 where: short stacking energy: -298.042 Base-Backbone interact. energy: -0.542 local terms energy: -286.611456 where: bonds (distance) C4'-P energy: -60.009 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -65.702 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -77.496 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1466.336748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.336748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.050006 (E_RNA) where: Base-Base interactions energy: -1024.662 where: short stacking energy: -444.960 Base-Backbone interact. energy: -0.980 local terms energy: -442.407775 where: bonds (distance) C4'-P energy: -76.994 bonds (distance) P-C4' energy: -77.099 flat angles C4'-P-C4' energy: -84.959 flat angles P-C4'-P energy: -68.223 tors. eta vs tors. theta energy: -135.133 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. 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: -1420.019537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.019537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.384071 (E_RNA) where: Base-Base interactions energy: -1008.067 where: short stacking energy: -423.007 Base-Backbone interact. energy: -1.781 local terms energy: -410.535590 where: bonds (distance) C4'-P energy: -70.027 bonds (distance) P-C4' energy: -80.534 flat angles C4'-P-C4' energy: -86.280 flat angles P-C4'-P energy: -53.594 tors. eta vs tors. theta energy: -120.101 Dist. restrs. and SS energy: 0.365 (S_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: 465 Temperature: 1.000000 Total energy: -1374.761133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.761133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.114782 (E_RNA) where: Base-Base interactions energy: -961.421 where: short stacking energy: -395.448 Base-Backbone interact. energy: -1.254 local terms energy: -412.439715 where: bonds (distance) C4'-P energy: -80.101 bonds (distance) P-C4' energy: -72.795 flat angles C4'-P-C4' energy: -78.767 flat angles P-C4'-P energy: -62.227 tors. eta vs tors. theta energy: -118.549 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1361.811385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.811385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.251675 (E_RNA) where: Base-Base interactions energy: -956.765 where: short stacking energy: -423.081 Base-Backbone interact. energy: -1.660 local terms energy: -403.826716 where: bonds (distance) C4'-P energy: -67.245 bonds (distance) P-C4' energy: -70.937 flat angles C4'-P-C4' energy: -82.283 flat angles P-C4'-P energy: -63.331 tors. eta vs tors. theta energy: -120.030 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1317.233993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.233993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.608779 (E_RNA) where: Base-Base interactions energy: -918.568 where: short stacking energy: -385.384 Base-Backbone interact. energy: -2.413 local terms energy: -396.627125 where: bonds (distance) C4'-P energy: -70.831 bonds (distance) P-C4' energy: -71.619 flat angles C4'-P-C4' energy: -85.046 flat angles P-C4'-P energy: -53.233 tors. eta vs tors. theta energy: -115.898 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1281.077129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.077129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.479313 (E_RNA) where: Base-Base interactions energy: -902.172 where: short stacking energy: -389.182 Base-Backbone interact. energy: -1.843 local terms energy: -377.464339 where: bonds (distance) C4'-P energy: -60.307 bonds (distance) P-C4' energy: -66.394 flat angles C4'-P-C4' energy: -83.456 flat angles P-C4'-P energy: -51.707 tors. eta vs tors. theta energy: -115.601 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1249.573227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.573227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.728584 (E_RNA) where: Base-Base interactions energy: -896.880 where: short stacking energy: -377.626 Base-Backbone interact. energy: -0.391 local terms energy: -353.457732 where: bonds (distance) C4'-P energy: -62.249 bonds (distance) P-C4' energy: -69.217 flat angles C4'-P-C4' energy: -76.313 flat angles P-C4'-P energy: -44.299 tors. eta vs tors. theta energy: -101.379 Dist. restrs. and SS energy: 1.155 (S_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: 465 Temperature: 1.250000 Total energy: -1123.802920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.802920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.003636 (E_RNA) where: Base-Base interactions energy: -797.592 where: short stacking energy: -307.532 Base-Backbone interact. energy: -1.784 local terms energy: -325.627024 where: bonds (distance) C4'-P energy: -67.035 bonds (distance) P-C4' energy: -59.710 flat angles C4'-P-C4' energy: -61.759 flat angles P-C4'-P energy: -47.319 tors. eta vs tors. theta energy: -89.804 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1058.422533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.422533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.440113 (E_RNA) where: Base-Base interactions energy: -751.140 where: short stacking energy: -303.225 Base-Backbone interact. energy: 1.309 local terms energy: -309.609741 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -67.560 flat angles C4'-P-C4' energy: -76.491 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -78.772 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -961.774883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.774883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.295850 (E_RNA) where: Base-Base interactions energy: -671.092 where: short stacking energy: -277.386 Base-Backbone interact. energy: 5.981 local terms energy: -304.185410 where: bonds (distance) C4'-P energy: -64.714 bonds (distance) P-C4' energy: -60.055 flat angles C4'-P-C4' energy: -64.045 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -80.353 Dist. restrs. and SS energy: 7.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1450.928576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.928576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.227995 (E_RNA) where: Base-Base interactions energy: -1020.032 where: short stacking energy: -438.246 Base-Backbone interact. energy: -1.742 local terms energy: -430.454199 where: bonds (distance) C4'-P energy: -83.963 bonds (distance) P-C4' energy: -72.348 flat angles C4'-P-C4' energy: -81.362 flat angles P-C4'-P energy: -63.216 tors. eta vs tors. theta energy: -129.566 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. 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: -1412.582436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.582436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.813817 (E_RNA) where: Base-Base interactions energy: -1008.318 where: short stacking energy: -438.647 Base-Backbone interact. energy: 0.549 local terms energy: -405.044716 where: bonds (distance) C4'-P energy: -62.011 bonds (distance) P-C4' energy: -72.778 flat angles C4'-P-C4' energy: -88.133 flat angles P-C4'-P energy: -59.862 tors. eta vs tors. theta energy: -122.260 Dist. restrs. and SS energy: 0.231 (S_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: 466 Temperature: 1.000000 Total energy: -1369.769485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.769485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.630934 (E_RNA) where: Base-Base interactions energy: -971.284 where: short stacking energy: -411.986 Base-Backbone interact. energy: -2.080 local terms energy: -397.266871 where: bonds (distance) C4'-P energy: -64.337 bonds (distance) P-C4' energy: -64.897 flat angles C4'-P-C4' energy: -87.056 flat angles P-C4'-P energy: -58.025 tors. eta vs tors. theta energy: -122.953 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1344.753779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.753779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.959687 (E_RNA) where: Base-Base interactions energy: -946.532 where: short stacking energy: -406.639 Base-Backbone interact. energy: -1.606 local terms energy: -396.821583 where: bonds (distance) C4'-P energy: -65.195 bonds (distance) P-C4' energy: -65.510 flat angles C4'-P-C4' energy: -83.730 flat angles P-C4'-P energy: -61.975 tors. eta vs tors. theta energy: -120.412 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1327.993432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.993432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.956253 (E_RNA) where: Base-Base interactions energy: -935.698 where: short stacking energy: -410.077 Base-Backbone interact. energy: -1.118 local terms energy: -392.140455 where: bonds (distance) C4'-P energy: -63.851 bonds (distance) P-C4' energy: -67.488 flat angles C4'-P-C4' energy: -84.042 flat angles P-C4'-P energy: -57.660 tors. eta vs tors. theta energy: -119.099 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1269.605311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.605311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.050904 (E_RNA) where: Base-Base interactions energy: -901.293 where: short stacking energy: -370.896 Base-Backbone interact. energy: -1.381 local terms energy: -368.376480 where: bonds (distance) C4'-P energy: -60.276 bonds (distance) P-C4' energy: -69.103 flat angles C4'-P-C4' energy: -74.707 flat angles P-C4'-P energy: -46.664 tors. eta vs tors. theta energy: -117.627 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1226.754305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.754305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.618967 (E_RNA) where: Base-Base interactions energy: -867.290 where: short stacking energy: -343.591 Base-Backbone interact. energy: 1.241 local terms energy: -361.569838 where: bonds (distance) C4'-P energy: -72.442 bonds (distance) P-C4' energy: -63.346 flat angles C4'-P-C4' energy: -72.946 flat angles P-C4'-P energy: -53.514 tors. eta vs tors. theta energy: -99.321 Dist. restrs. and SS energy: 0.865 (S_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: 466 Temperature: 1.250000 Total energy: -1114.128346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.128346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.880704 (E_RNA) where: Base-Base interactions energy: -792.629 where: short stacking energy: -313.629 Base-Backbone interact. energy: -0.705 local terms energy: -321.545974 where: bonds (distance) C4'-P energy: -59.422 bonds (distance) P-C4' energy: -59.986 flat angles C4'-P-C4' energy: -80.101 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -87.465 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1014.942365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.942365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.467815 (E_RNA) where: Base-Base interactions energy: -730.585 where: short stacking energy: -274.808 Base-Backbone interact. energy: 3.122 local terms energy: -289.004408 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -62.095 flat angles P-C4'-P energy: -51.496 tors. eta vs tors. theta energy: -71.254 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -893.025976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.025976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.236389 (E_RNA) where: Base-Base interactions energy: -625.005 where: short stacking energy: -249.275 Base-Backbone interact. energy: -0.692 local terms energy: -274.539240 where: bonds (distance) C4'-P energy: -66.222 bonds (distance) P-C4' energy: -59.111 flat angles C4'-P-C4' energy: -57.902 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -58.039 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1450.337066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.337066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.033309 (E_RNA) where: Base-Base interactions energy: -1026.304 where: short stacking energy: -430.413 Base-Backbone interact. energy: -2.077 local terms energy: -422.652311 where: bonds (distance) C4'-P energy: -79.502 bonds (distance) P-C4' energy: -73.013 flat angles C4'-P-C4' energy: -92.885 flat angles P-C4'-P energy: -57.770 tors. eta vs tors. theta energy: -119.483 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1396.457028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.457028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.632247 (E_RNA) where: Base-Base interactions energy: -983.699 where: short stacking energy: -407.138 Base-Backbone interact. energy: -0.926 local terms energy: -413.006644 where: bonds (distance) C4'-P energy: -72.021 bonds (distance) P-C4' energy: -83.092 flat angles C4'-P-C4' energy: -80.777 flat angles P-C4'-P energy: -58.575 tors. eta vs tors. theta energy: -118.541 Dist. restrs. and SS energy: 1.175 (S_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: 467 Temperature: 1.000000 Total energy: -1356.823910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.823910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.518528 (E_RNA) where: Base-Base interactions energy: -952.835 where: short stacking energy: -388.889 Base-Backbone interact. energy: -0.998 local terms energy: -403.685293 where: bonds (distance) C4'-P energy: -81.146 bonds (distance) P-C4' energy: -67.394 flat angles C4'-P-C4' energy: -83.069 flat angles P-C4'-P energy: -55.687 tors. eta vs tors. theta energy: -116.390 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1336.138826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.138826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.422613 (E_RNA) where: Base-Base interactions energy: -944.513 where: short stacking energy: -406.065 Base-Backbone interact. energy: -0.320 local terms energy: -391.589957 where: bonds (distance) C4'-P energy: -73.362 bonds (distance) P-C4' energy: -67.044 flat angles C4'-P-C4' energy: -84.563 flat angles P-C4'-P energy: -54.853 tors. eta vs tors. theta energy: -111.769 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1317.052375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.052375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.848927 (E_RNA) where: Base-Base interactions energy: -921.790 where: short stacking energy: -387.829 Base-Backbone interact. energy: 1.483 local terms energy: -397.541928 where: bonds (distance) C4'-P energy: -74.747 bonds (distance) P-C4' energy: -77.402 flat angles C4'-P-C4' energy: -77.183 flat angles P-C4'-P energy: -53.235 tors. eta vs tors. theta energy: -114.975 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1260.677787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.677787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.121458 (E_RNA) where: Base-Base interactions energy: -892.157 where: short stacking energy: -363.409 Base-Backbone interact. energy: -2.067 local terms energy: -366.897551 where: bonds (distance) C4'-P energy: -71.054 bonds (distance) P-C4' energy: -67.947 flat angles C4'-P-C4' energy: -76.695 flat angles P-C4'-P energy: -48.650 tors. eta vs tors. theta energy: -102.551 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1226.122672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.122672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.953358 (E_RNA) where: Base-Base interactions energy: -885.763 where: short stacking energy: -368.130 Base-Backbone interact. energy: -3.366 local terms energy: -337.824870 where: bonds (distance) C4'-P energy: -64.891 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -66.589 flat angles P-C4'-P energy: -56.349 tors. eta vs tors. theta energy: -102.693 Dist. restrs. and SS energy: 0.831 (S_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: -1117.207609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.207609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.756280 (E_RNA) where: Base-Base interactions energy: -795.289 where: short stacking energy: -315.765 Base-Backbone interact. energy: -2.136 local terms energy: -320.330632 where: bonds (distance) C4'-P energy: -59.091 bonds (distance) P-C4' energy: -65.566 flat angles C4'-P-C4' energy: -69.264 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -89.569 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -999.261856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.261856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.158930 (E_RNA) where: Base-Base interactions energy: -700.479 where: short stacking energy: -285.744 Base-Backbone interact. energy: 1.827 local terms energy: -302.506628 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -66.168 flat angles C4'-P-C4' energy: -71.715 flat angles P-C4'-P energy: -38.032 tors. eta vs tors. theta energy: -74.925 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -924.919014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.919014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.585355 (E_RNA) where: Base-Base interactions energy: -643.268 where: short stacking energy: -260.916 Base-Backbone interact. energy: -3.750 local terms energy: -284.567570 where: bonds (distance) C4'-P energy: -54.405 bonds (distance) P-C4' energy: -64.621 flat angles C4'-P-C4' energy: -62.335 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -73.464 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1458.432682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.432682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.995609 (E_RNA) where: Base-Base interactions energy: -1044.172 where: short stacking energy: -438.078 Base-Backbone interact. energy: -1.096 local terms energy: -413.727590 where: bonds (distance) C4'-P energy: -74.654 bonds (distance) P-C4' energy: -68.127 flat angles C4'-P-C4' energy: -88.134 flat angles P-C4'-P energy: -59.661 tors. eta vs tors. theta energy: -123.152 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1400.347118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.347118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.455975 (E_RNA) where: Base-Base interactions energy: -1000.835 where: short stacking energy: -431.787 Base-Backbone interact. energy: -0.315 local terms energy: -400.305843 where: bonds (distance) C4'-P energy: -67.164 bonds (distance) P-C4' energy: -69.830 flat angles C4'-P-C4' energy: -90.262 flat angles P-C4'-P energy: -50.544 tors. eta vs tors. theta energy: -122.506 Dist. restrs. and SS energy: 1.109 (S_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: 468 Temperature: 1.000000 Total energy: -1375.201324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.201324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.543699 (E_RNA) where: Base-Base interactions energy: -981.838 where: short stacking energy: -424.649 Base-Backbone interact. energy: -2.147 local terms energy: -391.558978 where: bonds (distance) C4'-P energy: -56.080 bonds (distance) P-C4' energy: -71.271 flat angles C4'-P-C4' energy: -86.713 flat angles P-C4'-P energy: -54.786 tors. eta vs tors. theta energy: -122.709 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1315.659849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.659849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.207697 (E_RNA) where: Base-Base interactions energy: -936.430 where: short stacking energy: -412.892 Base-Backbone interact. energy: -1.639 local terms energy: -378.138290 where: bonds (distance) C4'-P energy: -56.831 bonds (distance) P-C4' energy: -77.119 flat angles C4'-P-C4' energy: -80.155 flat angles P-C4'-P energy: -51.798 tors. eta vs tors. theta energy: -112.237 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1329.231578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.231578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.575553 (E_RNA) where: Base-Base interactions energy: -926.454 where: short stacking energy: -416.056 Base-Backbone interact. energy: 2.619 local terms energy: -405.740290 where: bonds (distance) C4'-P energy: -71.549 bonds (distance) P-C4' energy: -66.610 flat angles C4'-P-C4' energy: -87.379 flat angles P-C4'-P energy: -55.074 tors. eta vs tors. theta energy: -125.128 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1264.970565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.970565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.222172 (E_RNA) where: Base-Base interactions energy: -909.992 where: short stacking energy: -370.416 Base-Backbone interact. energy: -1.429 local terms energy: -354.801103 where: bonds (distance) C4'-P energy: -68.414 bonds (distance) P-C4' energy: -63.339 flat angles C4'-P-C4' energy: -72.241 flat angles P-C4'-P energy: -47.859 tors. eta vs tors. theta energy: -102.948 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1210.937039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.937039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.766349 (E_RNA) where: Base-Base interactions energy: -857.219 where: short stacking energy: -347.786 Base-Backbone interact. energy: -0.351 local terms energy: -354.196718 where: bonds (distance) C4'-P energy: -60.793 bonds (distance) P-C4' energy: -70.388 flat angles C4'-P-C4' energy: -75.731 flat angles P-C4'-P energy: -55.542 tors. eta vs tors. theta energy: -91.743 Dist. restrs. and SS energy: 0.829 (S_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: 468 Temperature: 1.250000 Total energy: -1097.801678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.801678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.947342 (E_RNA) where: Base-Base interactions energy: -783.685 where: short stacking energy: -315.500 Base-Backbone interact. energy: -1.322 local terms energy: -313.940365 where: bonds (distance) C4'-P energy: -52.282 bonds (distance) P-C4' energy: -59.925 flat angles C4'-P-C4' energy: -70.295 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -93.260 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -989.465502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.465502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.880334 (E_RNA) where: Base-Base interactions energy: -681.569 where: short stacking energy: -264.602 Base-Backbone interact. energy: 0.024 local terms energy: -310.335251 where: bonds (distance) C4'-P energy: -70.926 bonds (distance) P-C4' energy: -64.805 flat angles C4'-P-C4' energy: -66.858 flat angles P-C4'-P energy: -42.216 tors. eta vs tors. theta energy: -65.529 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -919.042927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.042927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.732812 (E_RNA) where: Base-Base interactions energy: -651.817 where: short stacking energy: -260.967 Base-Backbone interact. energy: 1.452 local terms energy: -284.367205 where: bonds (distance) C4'-P energy: -62.939 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -66.118 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -65.300 Dist. restrs. and SS energy: 15.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1460.471823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.471823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.158841 (E_RNA) where: Base-Base interactions energy: -1033.019 where: short stacking energy: -447.049 Base-Backbone interact. energy: 4.343 local terms energy: -432.482984 where: bonds (distance) C4'-P energy: -75.175 bonds (distance) P-C4' energy: -79.075 flat angles C4'-P-C4' energy: -85.929 flat angles P-C4'-P energy: -58.486 tors. eta vs tors. theta energy: -133.818 Dist. restrs. and SS energy: 0.687 (S_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: 469 Temperature: 0.950000 Total energy: -1395.404362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.404362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.896750 (E_RNA) where: Base-Base interactions energy: -977.311 where: short stacking energy: -413.974 Base-Backbone interact. energy: 0.639 local terms energy: -419.224937 where: bonds (distance) C4'-P energy: -79.018 bonds (distance) P-C4' energy: -71.893 flat angles C4'-P-C4' energy: -90.579 flat angles P-C4'-P energy: -57.683 tors. eta vs tors. theta energy: -120.051 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. 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: -1389.643733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.643733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.015522 (E_RNA) where: Base-Base interactions energy: -973.924 where: short stacking energy: -420.891 Base-Backbone interact. energy: -1.326 local terms energy: -414.765428 where: bonds (distance) C4'-P energy: -75.323 bonds (distance) P-C4' energy: -69.477 flat angles C4'-P-C4' energy: -91.546 flat angles P-C4'-P energy: -53.992 tors. eta vs tors. theta energy: -124.427 Dist. restrs. and SS energy: 0.372 (S_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: 469 Temperature: 1.050000 Total energy: -1343.278046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.278046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.931584 (E_RNA) where: Base-Base interactions energy: -948.164 where: short stacking energy: -423.120 Base-Backbone interact. energy: -1.534 local terms energy: -394.233757 where: bonds (distance) C4'-P energy: -76.039 bonds (distance) P-C4' energy: -62.498 flat angles C4'-P-C4' energy: -83.801 flat angles P-C4'-P energy: -46.654 tors. eta vs tors. theta energy: -125.242 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1268.932405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.932405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.154421 (E_RNA) where: Base-Base interactions energy: -894.174 where: short stacking energy: -372.628 Base-Backbone interact. energy: -0.290 local terms energy: -374.689678 where: bonds (distance) C4'-P energy: -63.046 bonds (distance) P-C4' energy: -64.748 flat angles C4'-P-C4' energy: -81.501 flat angles P-C4'-P energy: -54.633 tors. eta vs tors. theta energy: -110.761 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1254.124599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.124599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.341458 (E_RNA) where: Base-Base interactions energy: -890.766 where: short stacking energy: -382.321 Base-Backbone interact. energy: -0.997 local terms energy: -363.578013 where: bonds (distance) C4'-P energy: -65.788 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -88.031 flat angles P-C4'-P energy: -53.749 tors. eta vs tors. theta energy: -106.626 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1211.860918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.860918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.557114 (E_RNA) where: Base-Base interactions energy: -888.750 where: short stacking energy: -365.002 Base-Backbone interact. energy: 1.130 local terms energy: -324.936764 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -68.728 flat angles C4'-P-C4' energy: -61.478 flat angles P-C4'-P energy: -50.007 tors. eta vs tors. theta energy: -97.056 Dist. restrs. and SS energy: 0.696 (S_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: 469 Temperature: 1.250000 Total energy: -1119.457441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.457441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.251970 (E_RNA) where: Base-Base interactions energy: -785.388 where: short stacking energy: -338.194 Base-Backbone interact. energy: -0.640 local terms energy: -334.223946 where: bonds (distance) C4'-P energy: -60.401 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -80.036 flat angles P-C4'-P energy: -51.295 tors. eta vs tors. theta energy: -94.022 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -991.578053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.578053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.321034 (E_RNA) where: Base-Base interactions energy: -688.629 where: short stacking energy: -276.679 Base-Backbone interact. energy: -0.600 local terms energy: -305.092061 where: bonds (distance) C4'-P energy: -61.250 bonds (distance) P-C4' energy: -70.835 flat angles C4'-P-C4' energy: -64.250 flat angles P-C4'-P energy: -42.664 tors. eta vs tors. theta energy: -66.093 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -950.052970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.052970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.287535 (E_RNA) where: Base-Base interactions energy: -661.927 where: short stacking energy: -271.555 Base-Backbone interact. energy: 0.970 local terms energy: -299.330374 where: bonds (distance) C4'-P energy: -53.017 bonds (distance) P-C4' energy: -57.974 flat angles C4'-P-C4' energy: -72.346 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -72.183 Dist. restrs. and SS energy: 10.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1446.697727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.697727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.265613 (E_RNA) where: Base-Base interactions energy: -1014.566 where: short stacking energy: -441.404 Base-Backbone interact. energy: -1.592 local terms energy: -431.107513 where: bonds (distance) C4'-P energy: -73.519 bonds (distance) P-C4' energy: -73.706 flat angles C4'-P-C4' energy: -95.064 flat angles P-C4'-P energy: -61.854 tors. eta vs tors. theta energy: -126.965 Dist. restrs. and SS energy: 0.568 (S_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: 470 Temperature: 0.950000 Total energy: -1407.505089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.505089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.220013 (E_RNA) where: Base-Base interactions energy: -994.728 where: short stacking energy: -433.639 Base-Backbone interact. energy: -1.559 local terms energy: -411.933183 where: bonds (distance) C4'-P energy: -78.946 bonds (distance) P-C4' energy: -69.870 flat angles C4'-P-C4' energy: -81.700 flat angles P-C4'-P energy: -58.667 tors. eta vs tors. theta energy: -122.750 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1367.590468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.590468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.291652 (E_RNA) where: Base-Base interactions energy: -965.529 where: short stacking energy: -407.453 Base-Backbone interact. energy: -2.136 local terms energy: -400.627058 where: bonds (distance) C4'-P energy: -73.785 bonds (distance) P-C4' energy: -75.232 flat angles C4'-P-C4' energy: -85.129 flat angles P-C4'-P energy: -45.382 tors. eta vs tors. theta energy: -121.099 Dist. restrs. and SS energy: 0.701 (S_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: 470 Temperature: 1.050000 Total energy: -1344.879831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.879831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.340252 (E_RNA) where: Base-Base interactions energy: -947.286 where: short stacking energy: -419.956 Base-Backbone interact. energy: -0.410 local terms energy: -397.645062 where: bonds (distance) C4'-P energy: -70.388 bonds (distance) P-C4' energy: -72.701 flat angles C4'-P-C4' energy: -80.544 flat angles P-C4'-P energy: -52.186 tors. eta vs tors. theta energy: -121.825 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1315.929116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.929116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.324840 (E_RNA) where: Base-Base interactions energy: -922.640 where: short stacking energy: -399.506 Base-Backbone interact. energy: -1.664 local terms energy: -392.020704 where: bonds (distance) C4'-P energy: -57.792 bonds (distance) P-C4' energy: -77.415 flat angles C4'-P-C4' energy: -88.222 flat angles P-C4'-P energy: -47.711 tors. eta vs tors. theta energy: -120.881 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1298.705184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.705184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.439236 (E_RNA) where: Base-Base interactions energy: -923.326 where: short stacking energy: -384.779 Base-Backbone interact. energy: -1.139 local terms energy: -374.974290 where: bonds (distance) C4'-P energy: -64.920 bonds (distance) P-C4' energy: -59.489 flat angles C4'-P-C4' energy: -86.880 flat angles P-C4'-P energy: -55.548 tors. eta vs tors. theta energy: -108.137 Dist. restrs. and SS energy: 0.734 (S_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: 470 Temperature: 1.200000 Total energy: -1198.368617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.368617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.505027 (E_RNA) where: Base-Base interactions energy: -837.541 where: short stacking energy: -338.328 Base-Backbone interact. energy: -1.354 local terms energy: -360.609558 where: bonds (distance) C4'-P energy: -67.406 bonds (distance) P-C4' energy: -73.666 flat angles C4'-P-C4' energy: -77.948 flat angles P-C4'-P energy: -49.045 tors. eta vs tors. theta energy: -92.544 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1110.965543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.965543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.850666 (E_RNA) where: Base-Base interactions energy: -793.595 where: short stacking energy: -320.089 Base-Backbone interact. energy: -0.453 local terms energy: -317.802652 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -69.247 flat angles C4'-P-C4' energy: -66.052 flat angles P-C4'-P energy: -46.042 tors. eta vs tors. theta energy: -84.326 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -947.309532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.309532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.736750 (E_RNA) where: Base-Base interactions energy: -664.382 where: short stacking energy: -286.800 Base-Backbone interact. energy: -0.681 local terms energy: -289.673826 where: bonds (distance) C4'-P energy: -60.596 bonds (distance) P-C4' energy: -54.824 flat angles C4'-P-C4' energy: -63.664 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -73.691 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -968.182379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.182379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.518567 (E_RNA) where: Base-Base interactions energy: -704.149 where: short stacking energy: -294.045 Base-Backbone interact. energy: 2.888 local terms energy: -271.257068 where: bonds (distance) C4'-P energy: -70.455 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -66.820 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1458.544600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.544600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.702801 (E_RNA) where: Base-Base interactions energy: -1028.879 where: short stacking energy: -431.492 Base-Backbone interact. energy: 0.036 local terms energy: -429.860142 where: bonds (distance) C4'-P energy: -75.460 bonds (distance) P-C4' energy: -75.883 flat angles C4'-P-C4' energy: -90.996 flat angles P-C4'-P energy: -62.326 tors. eta vs tors. theta energy: -125.195 Dist. restrs. and SS energy: 0.158 (S_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: 471 Temperature: 0.950000 Total energy: -1400.672728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.672728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.250246 (E_RNA) where: Base-Base interactions energy: -987.271 where: short stacking energy: -441.909 Base-Backbone interact. energy: -1.662 local terms energy: -412.317294 where: bonds (distance) C4'-P energy: -79.553 bonds (distance) P-C4' energy: -71.706 flat angles C4'-P-C4' energy: -83.273 flat angles P-C4'-P energy: -61.741 tors. eta vs tors. theta energy: -116.044 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1378.833914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.833914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.808258 (E_RNA) where: Base-Base interactions energy: -978.161 where: short stacking energy: -408.635 Base-Backbone interact. energy: -0.457 local terms energy: -401.190958 where: bonds (distance) C4'-P energy: -63.761 bonds (distance) P-C4' energy: -79.638 flat angles C4'-P-C4' energy: -89.548 flat angles P-C4'-P energy: -48.095 tors. eta vs tors. theta energy: -120.149 Dist. restrs. and SS energy: 0.974 (S_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: 471 Temperature: 1.050000 Total energy: -1353.212123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.212123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.827597 (E_RNA) where: Base-Base interactions energy: -951.140 where: short stacking energy: -408.083 Base-Backbone interact. energy: -1.586 local terms energy: -401.101792 where: bonds (distance) C4'-P energy: -67.629 bonds (distance) P-C4' energy: -70.778 flat angles C4'-P-C4' energy: -75.247 flat angles P-C4'-P energy: -63.704 tors. eta vs tors. theta energy: -123.744 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1314.252097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.252097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.710516 (E_RNA) where: Base-Base interactions energy: -927.789 where: short stacking energy: -391.084 Base-Backbone interact. energy: -0.057 local terms energy: -386.864546 where: bonds (distance) C4'-P energy: -74.433 bonds (distance) P-C4' energy: -78.590 flat angles C4'-P-C4' energy: -78.938 flat angles P-C4'-P energy: -46.752 tors. eta vs tors. theta energy: -108.152 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1245.526623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.526623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.378687 (E_RNA) where: Base-Base interactions energy: -888.110 where: short stacking energy: -369.010 Base-Backbone interact. energy: -1.406 local terms energy: -356.862960 where: bonds (distance) C4'-P energy: -59.840 bonds (distance) P-C4' energy: -72.017 flat angles C4'-P-C4' energy: -77.712 flat angles P-C4'-P energy: -45.167 tors. eta vs tors. theta energy: -102.126 Dist. restrs. and SS energy: 0.852 (S_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: 471 Temperature: 1.200000 Total energy: -1147.271083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.271083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.577055 (E_RNA) where: Base-Base interactions energy: -815.352 where: short stacking energy: -342.616 Base-Backbone interact. energy: -1.327 local terms energy: -331.897449 where: bonds (distance) C4'-P energy: -63.730 bonds (distance) P-C4' energy: -62.542 flat angles C4'-P-C4' energy: -63.160 flat angles P-C4'-P energy: -45.808 tors. eta vs tors. theta energy: -96.658 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1127.035907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.035907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.044513 (E_RNA) where: Base-Base interactions energy: -797.065 where: short stacking energy: -329.711 Base-Backbone interact. energy: -0.681 local terms energy: -330.298816 where: bonds (distance) C4'-P energy: -67.339 bonds (distance) P-C4' energy: -57.883 flat angles C4'-P-C4' energy: -82.578 flat angles P-C4'-P energy: -41.316 tors. eta vs tors. theta energy: -81.183 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -957.074710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.074710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.311593 (E_RNA) where: Base-Base interactions energy: -671.799 where: short stacking energy: -273.594 Base-Backbone interact. energy: -2.410 local terms energy: -290.102600 where: bonds (distance) C4'-P energy: -58.493 bonds (distance) P-C4' energy: -61.703 flat angles C4'-P-C4' energy: -68.537 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -77.805 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -967.182476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.182476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.901352 (E_RNA) where: Base-Base interactions energy: -678.272 where: short stacking energy: -273.555 Base-Backbone interact. energy: -1.581 local terms energy: -291.048516 where: bonds (distance) C4'-P energy: -62.804 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -71.853 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -61.879 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1454.835498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.835498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.007867 (E_RNA) where: Base-Base interactions energy: -1017.029 where: short stacking energy: -442.588 Base-Backbone interact. energy: 0.468 local terms energy: -439.447203 where: bonds (distance) C4'-P energy: -82.137 bonds (distance) P-C4' energy: -75.012 flat angles C4'-P-C4' energy: -93.736 flat angles P-C4'-P energy: -62.763 tors. eta vs tors. theta energy: -125.800 Dist. restrs. and SS energy: 1.172 (S_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: 472 Temperature: 0.950000 Total energy: -1408.681566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.681566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.057883 (E_RNA) where: Base-Base interactions energy: -996.522 where: short stacking energy: -436.370 Base-Backbone interact. energy: -2.335 local terms energy: -410.200935 where: bonds (distance) C4'-P energy: -71.872 bonds (distance) P-C4' energy: -69.707 flat angles C4'-P-C4' energy: -85.404 flat angles P-C4'-P energy: -56.441 tors. eta vs tors. theta energy: -126.777 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1359.854299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.854299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.186708 (E_RNA) where: Base-Base interactions energy: -971.880 where: short stacking energy: -415.273 Base-Backbone interact. energy: -1.778 local terms energy: -386.528083 where: bonds (distance) C4'-P energy: -61.656 bonds (distance) P-C4' energy: -63.129 flat angles C4'-P-C4' energy: -80.284 flat angles P-C4'-P energy: -60.228 tors. eta vs tors. theta energy: -121.231 Dist. restrs. and SS energy: 0.332 (S_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: 472 Temperature: 1.050000 Total energy: -1327.195654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.195654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.801860 (E_RNA) where: Base-Base interactions energy: -931.506 where: short stacking energy: -383.201 Base-Backbone interact. energy: -3.011 local terms energy: -393.284763 where: bonds (distance) C4'-P energy: -68.095 bonds (distance) P-C4' energy: -73.299 flat angles C4'-P-C4' energy: -82.585 flat angles P-C4'-P energy: -59.136 tors. eta vs tors. theta energy: -110.170 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1299.611097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.611097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.280287 (E_RNA) where: Base-Base interactions energy: -926.059 where: short stacking energy: -400.230 Base-Backbone interact. energy: -0.554 local terms energy: -373.667185 where: bonds (distance) C4'-P energy: -57.058 bonds (distance) P-C4' energy: -66.540 flat angles C4'-P-C4' energy: -81.894 flat angles P-C4'-P energy: -55.366 tors. eta vs tors. theta energy: -112.809 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1252.309192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.309192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.093486 (E_RNA) where: Base-Base interactions energy: -868.367 where: short stacking energy: -366.640 Base-Backbone interact. energy: -0.155 local terms energy: -384.572198 where: bonds (distance) C4'-P energy: -62.210 bonds (distance) P-C4' energy: -79.908 flat angles C4'-P-C4' energy: -78.373 flat angles P-C4'-P energy: -55.666 tors. eta vs tors. theta energy: -108.416 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1170.461447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.461447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.202250 (E_RNA) where: Base-Base interactions energy: -827.120 where: short stacking energy: -359.458 Base-Backbone interact. energy: -0.719 local terms energy: -343.363448 where: bonds (distance) C4'-P energy: -61.312 bonds (distance) P-C4' energy: -66.840 flat angles C4'-P-C4' energy: -71.887 flat angles P-C4'-P energy: -53.480 tors. eta vs tors. theta energy: -89.845 Dist. restrs. and SS energy: 0.741 (S_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: 472 Temperature: 1.250000 Total energy: -1087.243624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.243624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.380165 (E_RNA) where: Base-Base interactions energy: -764.642 where: short stacking energy: -315.375 Base-Backbone interact. energy: -0.477 local terms energy: -323.261381 where: bonds (distance) C4'-P energy: -66.050 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -73.992 flat angles P-C4'-P energy: -45.081 tors. eta vs tors. theta energy: -83.972 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -992.584326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.584326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.808374 (E_RNA) where: Base-Base interactions energy: -693.194 where: short stacking energy: -298.907 Base-Backbone interact. energy: -0.947 local terms energy: -303.668015 where: bonds (distance) C4'-P energy: -53.517 bonds (distance) P-C4' energy: -71.612 flat angles C4'-P-C4' energy: -68.161 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -75.779 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -926.920379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.920379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.767006 (E_RNA) where: Base-Base interactions energy: -653.217 where: short stacking energy: -267.967 Base-Backbone interact. energy: -1.434 local terms energy: -279.116776 where: bonds (distance) C4'-P energy: -53.366 bonds (distance) P-C4' energy: -73.552 flat angles C4'-P-C4' energy: -64.491 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -62.806 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1462.651416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.651416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.056894 (E_RNA) where: Base-Base interactions energy: -1026.317 where: short stacking energy: -439.888 Base-Backbone interact. energy: 0.100 local terms energy: -436.840298 where: bonds (distance) C4'-P energy: -76.345 bonds (distance) P-C4' energy: -82.732 flat angles C4'-P-C4' energy: -94.334 flat angles P-C4'-P energy: -57.335 tors. eta vs tors. theta energy: -126.094 Dist. restrs. and SS energy: 0.405 (S_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: 473 Temperature: 0.950000 Total energy: -1404.704077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.704077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.901400 (E_RNA) where: Base-Base interactions energy: -1009.375 where: short stacking energy: -444.215 Base-Backbone interact. energy: -1.495 local terms energy: -394.031344 where: bonds (distance) C4'-P energy: -65.897 bonds (distance) P-C4' energy: -59.974 flat angles C4'-P-C4' energy: -88.357 flat angles P-C4'-P energy: -53.749 tors. eta vs tors. theta energy: -126.054 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1390.052792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.052792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.523557 (E_RNA) where: Base-Base interactions energy: -980.257 where: short stacking energy: -406.049 Base-Backbone interact. energy: -1.477 local terms energy: -409.789918 where: bonds (distance) C4'-P energy: -69.114 bonds (distance) P-C4' energy: -75.430 flat angles C4'-P-C4' energy: -84.200 flat angles P-C4'-P energy: -62.816 tors. eta vs tors. theta energy: -118.230 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1331.720553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.720553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.664712 (E_RNA) where: Base-Base interactions energy: -921.707 where: short stacking energy: -417.359 Base-Backbone interact. energy: -1.407 local terms energy: -409.550553 where: bonds (distance) C4'-P energy: -73.794 bonds (distance) P-C4' energy: -80.135 flat angles C4'-P-C4' energy: -81.130 flat angles P-C4'-P energy: -54.011 tors. eta vs tors. theta energy: -120.481 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1316.705791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.705791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.484558 (E_RNA) where: Base-Base interactions energy: -920.710 where: short stacking energy: -393.824 Base-Backbone interact. energy: -3.309 local terms energy: -393.465201 where: bonds (distance) C4'-P energy: -68.308 bonds (distance) P-C4' energy: -61.154 flat angles C4'-P-C4' energy: -84.079 flat angles P-C4'-P energy: -58.665 tors. eta vs tors. theta energy: -121.258 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1269.101767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.101767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.100957 (E_RNA) where: Base-Base interactions energy: -912.021 where: short stacking energy: -381.726 Base-Backbone interact. energy: -1.123 local terms energy: -356.957421 where: bonds (distance) C4'-P energy: -61.855 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -79.523 flat angles P-C4'-P energy: -55.994 tors. eta vs tors. theta energy: -108.792 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1176.062589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.062589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.839574 (E_RNA) where: Base-Base interactions energy: -822.151 where: short stacking energy: -354.029 Base-Backbone interact. energy: 0.129 local terms energy: -358.817218 where: bonds (distance) C4'-P energy: -59.518 bonds (distance) P-C4' energy: -77.848 flat angles C4'-P-C4' energy: -78.314 flat angles P-C4'-P energy: -49.348 tors. eta vs tors. theta energy: -93.788 Dist. restrs. and SS energy: 4.777 (S_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: 473 Temperature: 1.250000 Total energy: -1098.370722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.370722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.191952 (E_RNA) where: Base-Base interactions energy: -780.688 where: short stacking energy: -322.092 Base-Backbone interact. energy: -2.561 local terms energy: -315.942693 where: bonds (distance) C4'-P energy: -61.237 bonds (distance) P-C4' energy: -57.637 flat angles C4'-P-C4' energy: -68.996 flat angles P-C4'-P energy: -46.859 tors. eta vs tors. theta energy: -81.214 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1051.334347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.334347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.630678 (E_RNA) where: Base-Base interactions energy: -748.541 where: short stacking energy: -288.015 Base-Backbone interact. energy: 2.159 local terms energy: -314.248741 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -82.291 flat angles C4'-P-C4' energy: -67.321 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -71.103 Dist. restrs. and SS energy: 9.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -926.205393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.205393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.822144 (E_RNA) where: Base-Base interactions energy: -641.819 where: short stacking energy: -256.932 Base-Backbone interact. energy: -2.041 local terms energy: -288.961988 where: bonds (distance) C4'-P energy: -67.476 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -64.078 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -65.556 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1453.097639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.097639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.566328 (E_RNA) where: Base-Base interactions energy: -1024.366 where: short stacking energy: -454.942 Base-Backbone interact. energy: -2.741 local terms energy: -426.459395 where: bonds (distance) C4'-P energy: -73.198 bonds (distance) P-C4' energy: -80.347 flat angles C4'-P-C4' energy: -87.333 flat angles P-C4'-P energy: -61.005 tors. eta vs tors. theta energy: -124.577 Dist. restrs. and SS energy: 0.469 (S_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: 474 Temperature: 0.950000 Total energy: -1417.647005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.647005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.864780 (E_RNA) where: Base-Base interactions energy: -994.597 where: short stacking energy: -436.962 Base-Backbone interact. energy: -1.874 local terms energy: -421.394305 where: bonds (distance) C4'-P energy: -79.996 bonds (distance) P-C4' energy: -71.893 flat angles C4'-P-C4' energy: -84.733 flat angles P-C4'-P energy: -59.155 tors. eta vs tors. theta energy: -125.618 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1402.704764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.704764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.169919 (E_RNA) where: Base-Base interactions energy: -997.808 where: short stacking energy: -413.729 Base-Backbone interact. energy: -0.842 local terms energy: -404.519118 where: bonds (distance) C4'-P energy: -71.172 bonds (distance) P-C4' energy: -65.263 flat angles C4'-P-C4' energy: -88.946 flat angles P-C4'-P energy: -60.345 tors. eta vs tors. theta energy: -118.792 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1343.214518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.214518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.995518 (E_RNA) where: Base-Base interactions energy: -961.558 where: short stacking energy: -419.793 Base-Backbone interact. energy: 0.689 local terms energy: -383.126539 where: bonds (distance) C4'-P energy: -61.913 bonds (distance) P-C4' energy: -63.835 flat angles C4'-P-C4' energy: -79.334 flat angles P-C4'-P energy: -55.990 tors. eta vs tors. theta energy: -122.055 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1299.766607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.766607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.173504 (E_RNA) where: Base-Base interactions energy: -944.818 where: short stacking energy: -404.540 Base-Backbone interact. energy: -1.356 local terms energy: -353.999336 where: bonds (distance) C4'-P energy: -67.707 bonds (distance) P-C4' energy: -53.952 flat angles C4'-P-C4' energy: -77.374 flat angles P-C4'-P energy: -47.477 tors. eta vs tors. theta energy: -107.489 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1282.642174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.642174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.067443 (E_RNA) where: Base-Base interactions energy: -905.178 where: short stacking energy: -376.396 Base-Backbone interact. energy: -0.681 local terms energy: -377.208829 where: bonds (distance) C4'-P energy: -60.652 bonds (distance) P-C4' energy: -76.540 flat angles C4'-P-C4' energy: -74.791 flat angles P-C4'-P energy: -54.894 tors. eta vs tors. theta energy: -110.332 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1145.721935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.721935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.159009 (E_RNA) where: Base-Base interactions energy: -796.961 where: short stacking energy: -330.257 Base-Backbone interact. energy: -0.564 local terms energy: -350.633772 where: bonds (distance) C4'-P energy: -70.164 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -87.087 flat angles P-C4'-P energy: -52.553 tors. eta vs tors. theta energy: -89.180 Dist. restrs. and SS energy: 2.437 (S_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: 474 Temperature: 1.250000 Total energy: -1069.520965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.520965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.212671 (E_RNA) where: Base-Base interactions energy: -740.008 where: short stacking energy: -291.915 Base-Backbone interact. energy: 1.163 local terms energy: -332.367550 where: bonds (distance) C4'-P energy: -77.544 bonds (distance) P-C4' energy: -65.817 flat angles C4'-P-C4' energy: -73.980 flat angles P-C4'-P energy: -42.344 tors. eta vs tors. theta energy: -72.683 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1026.386687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.386687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.927638 (E_RNA) where: Base-Base interactions energy: -729.581 where: short stacking energy: -298.895 Base-Backbone interact. energy: -2.347 local terms energy: -295.999973 where: bonds (distance) C4'-P energy: -57.007 bonds (distance) P-C4' energy: -56.394 flat angles C4'-P-C4' energy: -66.405 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -82.037 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -914.544380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.544380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.226491 (E_RNA) where: Base-Base interactions energy: -631.892 where: short stacking energy: -259.984 Base-Backbone interact. energy: 6.212 local terms energy: -297.546588 where: bonds (distance) C4'-P energy: -64.857 bonds (distance) P-C4' energy: -63.890 flat angles C4'-P-C4' energy: -73.094 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -59.921 Dist. restrs. and SS energy: 8.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1458.748000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.748000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.106113 (E_RNA) where: Base-Base interactions energy: -1039.118 where: short stacking energy: -445.480 Base-Backbone interact. energy: -1.376 local terms energy: -418.612616 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -78.547 flat angles C4'-P-C4' energy: -92.945 flat angles P-C4'-P energy: -62.017 tors. eta vs tors. theta energy: -127.111 Dist. restrs. and SS energy: 0.358 (S_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: 475 Temperature: 0.950000 Total energy: -1413.696493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.696493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.596587 (E_RNA) where: Base-Base interactions energy: -985.169 where: short stacking energy: -450.621 Base-Backbone interact. energy: -2.864 local terms energy: -426.564027 where: bonds (distance) C4'-P energy: -67.750 bonds (distance) P-C4' energy: -79.994 flat angles C4'-P-C4' energy: -87.298 flat angles P-C4'-P energy: -61.182 tors. eta vs tors. theta energy: -130.341 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1389.873251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.873251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.132010 (E_RNA) where: Base-Base interactions energy: -981.523 where: short stacking energy: -400.632 Base-Backbone interact. energy: -2.647 local terms energy: -405.962200 where: bonds (distance) C4'-P energy: -76.938 bonds (distance) P-C4' energy: -65.822 flat angles C4'-P-C4' energy: -91.438 flat angles P-C4'-P energy: -52.913 tors. eta vs tors. theta energy: -118.852 Dist. restrs. and SS energy: 0.259 (S_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: 475 Temperature: 1.050000 Total energy: -1355.898248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.898248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.143146 (E_RNA) where: Base-Base interactions energy: -957.799 where: short stacking energy: -414.811 Base-Backbone interact. energy: -0.873 local terms energy: -397.470821 where: bonds (distance) C4'-P energy: -68.641 bonds (distance) P-C4' energy: -73.330 flat angles C4'-P-C4' energy: -87.462 flat angles P-C4'-P energy: -50.940 tors. eta vs tors. theta energy: -117.097 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1276.301126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.301126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.684261 (E_RNA) where: Base-Base interactions energy: -882.369 where: short stacking energy: -367.041 Base-Backbone interact. energy: -1.608 local terms energy: -392.707411 where: bonds (distance) C4'-P energy: -67.211 bonds (distance) P-C4' energy: -77.331 flat angles C4'-P-C4' energy: -80.521 flat angles P-C4'-P energy: -59.032 tors. eta vs tors. theta energy: -108.613 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1276.537080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.537080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.110502 (E_RNA) where: Base-Base interactions energy: -910.499 where: short stacking energy: -370.774 Base-Backbone interact. energy: -1.741 local terms energy: -364.870565 where: bonds (distance) C4'-P energy: -69.798 bonds (distance) P-C4' energy: -61.642 flat angles C4'-P-C4' energy: -79.829 flat angles P-C4'-P energy: -51.488 tors. eta vs tors. theta energy: -102.115 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1142.435716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.435716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.752316 (E_RNA) where: Base-Base interactions energy: -807.073 where: short stacking energy: -317.831 Base-Backbone interact. energy: -1.229 local terms energy: -334.450208 where: bonds (distance) C4'-P energy: -57.319 bonds (distance) P-C4' energy: -66.214 flat angles C4'-P-C4' energy: -76.359 flat angles P-C4'-P energy: -47.942 tors. eta vs tors. theta energy: -86.617 Dist. restrs. and SS energy: 0.317 (S_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: 475 Temperature: 1.250000 Total energy: -1042.962134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.962134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.268697 (E_RNA) where: Base-Base interactions energy: -731.761 where: short stacking energy: -301.838 Base-Backbone interact. energy: -0.108 local terms energy: -312.399370 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -72.188 flat angles C4'-P-C4' energy: -74.124 flat angles P-C4'-P energy: -52.176 tors. eta vs tors. theta energy: -76.912 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -985.878700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.878700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.931736 (E_RNA) where: Base-Base interactions energy: -679.233 where: short stacking energy: -289.377 Base-Backbone interact. energy: -1.427 local terms energy: -314.271828 where: bonds (distance) C4'-P energy: -62.501 bonds (distance) P-C4' energy: -64.870 flat angles C4'-P-C4' energy: -75.283 flat angles P-C4'-P energy: -48.472 tors. eta vs tors. theta energy: -63.147 Dist. restrs. and SS energy: 9.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -881.954449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.954449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.961171 (E_RNA) where: Base-Base interactions energy: -617.393 where: short stacking energy: -255.641 Base-Backbone interact. energy: 2.724 local terms energy: -273.292364 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -57.287 flat angles C4'-P-C4' energy: -73.001 flat angles P-C4'-P energy: -40.779 tors. eta vs tors. theta energy: -53.032 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1461.627393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.627393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.926045 (E_RNA) where: Base-Base interactions energy: -1029.215 where: short stacking energy: -440.647 Base-Backbone interact. energy: -1.727 local terms energy: -430.984128 where: bonds (distance) C4'-P energy: -69.608 bonds (distance) P-C4' energy: -79.409 flat angles C4'-P-C4' energy: -87.794 flat angles P-C4'-P energy: -65.006 tors. eta vs tors. theta energy: -129.167 Dist. restrs. and SS energy: 0.299 (S_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: 476 Temperature: 0.950000 Total energy: -1433.785608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.785608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.202228 (E_RNA) where: Base-Base interactions energy: -999.945 where: short stacking energy: -442.998 Base-Backbone interact. energy: -2.006 local terms energy: -432.251668 where: bonds (distance) C4'-P energy: -81.964 bonds (distance) P-C4' energy: -71.856 flat angles C4'-P-C4' energy: -91.251 flat angles P-C4'-P energy: -59.977 tors. eta vs tors. theta energy: -127.204 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1376.618479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.618479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.175376 (E_RNA) where: Base-Base interactions energy: -989.773 where: short stacking energy: -421.343 Base-Backbone interact. energy: -0.696 local terms energy: -386.706127 where: bonds (distance) C4'-P energy: -64.400 bonds (distance) P-C4' energy: -69.712 flat angles C4'-P-C4' energy: -85.463 flat angles P-C4'-P energy: -53.901 tors. eta vs tors. theta energy: -113.229 Dist. restrs. and SS energy: 0.557 (S_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: 476 Temperature: 1.050000 Total energy: -1331.585021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.585021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.133329 (E_RNA) where: Base-Base interactions energy: -941.492 where: short stacking energy: -422.973 Base-Backbone interact. energy: -0.904 local terms energy: -389.737556 where: bonds (distance) C4'-P energy: -65.246 bonds (distance) P-C4' energy: -68.482 flat angles C4'-P-C4' energy: -82.617 flat angles P-C4'-P energy: -57.639 tors. eta vs tors. theta energy: -115.754 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1271.868444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.868444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.338548 (E_RNA) where: Base-Base interactions energy: -888.102 where: short stacking energy: -378.789 Base-Backbone interact. energy: -2.525 local terms energy: -381.712023 where: bonds (distance) C4'-P energy: -75.817 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -84.184 flat angles P-C4'-P energy: -64.774 tors. eta vs tors. theta energy: -103.690 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. 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: -1253.420972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.420972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.301416 (E_RNA) where: Base-Base interactions energy: -888.260 where: short stacking energy: -371.760 Base-Backbone interact. energy: -1.118 local terms energy: -364.923998 where: bonds (distance) C4'-P energy: -69.094 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -79.965 flat angles P-C4'-P energy: -57.946 tors. eta vs tors. theta energy: -101.836 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1117.698372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.698372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.310339 (E_RNA) where: Base-Base interactions energy: -778.442 where: short stacking energy: -314.291 Base-Backbone interact. energy: 0.145 local terms energy: -340.013670 where: bonds (distance) C4'-P energy: -68.520 bonds (distance) P-C4' energy: -68.623 flat angles C4'-P-C4' energy: -70.589 flat angles P-C4'-P energy: -41.875 tors. eta vs tors. theta energy: -90.408 Dist. restrs. and SS energy: 0.612 (S_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: 476 Temperature: 1.250000 Total energy: -1053.267666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.267666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.946503 (E_RNA) where: Base-Base interactions energy: -724.136 where: short stacking energy: -315.207 Base-Backbone interact. energy: -1.882 local terms energy: -327.929121 where: bonds (distance) C4'-P energy: -59.982 bonds (distance) P-C4' energy: -65.632 flat angles C4'-P-C4' energy: -70.519 flat angles P-C4'-P energy: -48.090 tors. eta vs tors. theta energy: -83.707 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -921.588580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.588580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.730167 (E_RNA) where: Base-Base interactions energy: -646.288 where: short stacking energy: -263.146 Base-Backbone interact. energy: -0.062 local terms energy: -282.380658 where: bonds (distance) C4'-P energy: -56.323 bonds (distance) P-C4' energy: -61.981 flat angles C4'-P-C4' energy: -66.461 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -60.520 Dist. restrs. and SS energy: 7.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -958.285626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.285626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.092514 (E_RNA) where: Base-Base interactions energy: -666.380 where: short stacking energy: -264.762 Base-Backbone interact. energy: 2.154 local terms energy: -298.866338 where: bonds (distance) C4'-P energy: -60.769 bonds (distance) P-C4' energy: -56.912 flat angles C4'-P-C4' energy: -68.921 flat angles P-C4'-P energy: -46.603 tors. eta vs tors. theta energy: -65.662 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1456.725933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.725933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.979294 (E_RNA) where: Base-Base interactions energy: -1037.403 where: short stacking energy: -446.492 Base-Backbone interact. energy: -2.830 local terms energy: -416.746906 where: bonds (distance) C4'-P energy: -71.284 bonds (distance) P-C4' energy: -60.159 flat angles C4'-P-C4' energy: -94.513 flat angles P-C4'-P energy: -60.682 tors. eta vs tors. theta energy: -130.109 Dist. restrs. and SS energy: 0.253 (S_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: 477 Temperature: 0.950000 Total energy: -1417.987546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.987546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.614512 (E_RNA) where: Base-Base interactions energy: -994.200 where: short stacking energy: -445.284 Base-Backbone interact. energy: -1.382 local terms energy: -423.033313 where: bonds (distance) C4'-P energy: -77.851 bonds (distance) P-C4' energy: -70.994 flat angles C4'-P-C4' energy: -89.162 flat angles P-C4'-P energy: -57.882 tors. eta vs tors. theta energy: -127.145 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1399.505248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.505248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.122860 (E_RNA) where: Base-Base interactions energy: -990.013 where: short stacking energy: -396.657 Base-Backbone interact. energy: -0.756 local terms energy: -409.354478 where: bonds (distance) C4'-P energy: -78.253 bonds (distance) P-C4' energy: -66.673 flat angles C4'-P-C4' energy: -87.311 flat angles P-C4'-P energy: -63.120 tors. eta vs tors. theta energy: -113.998 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1287.654241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.654241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.221314 (E_RNA) where: Base-Base interactions energy: -902.709 where: short stacking energy: -378.911 Base-Backbone interact. energy: 0.304 local terms energy: -385.816380 where: bonds (distance) C4'-P energy: -65.634 bonds (distance) P-C4' energy: -72.555 flat angles C4'-P-C4' energy: -76.391 flat angles P-C4'-P energy: -61.011 tors. eta vs tors. theta energy: -110.226 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1297.415423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.415423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.702161 (E_RNA) where: Base-Base interactions energy: -910.948 where: short stacking energy: -399.168 Base-Backbone interact. energy: -2.044 local terms energy: -385.711104 where: bonds (distance) C4'-P energy: -74.108 bonds (distance) P-C4' energy: -63.615 flat angles C4'-P-C4' energy: -78.191 flat angles P-C4'-P energy: -60.954 tors. eta vs tors. theta energy: -108.843 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1270.897662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.897662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.027943 (E_RNA) where: Base-Base interactions energy: -897.134 where: short stacking energy: -383.561 Base-Backbone interact. energy: -1.209 local terms energy: -373.685209 where: bonds (distance) C4'-P energy: -61.462 bonds (distance) P-C4' energy: -67.950 flat angles C4'-P-C4' energy: -76.559 flat angles P-C4'-P energy: -54.558 tors. eta vs tors. theta energy: -113.156 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1149.803605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.803605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.834452 (E_RNA) where: Base-Base interactions energy: -810.417 where: short stacking energy: -348.612 Base-Backbone interact. energy: -0.578 local terms energy: -339.839127 where: bonds (distance) C4'-P energy: -62.403 bonds (distance) P-C4' energy: -74.407 flat angles C4'-P-C4' energy: -70.434 flat angles P-C4'-P energy: -43.964 tors. eta vs tors. theta energy: -88.632 Dist. restrs. and SS energy: 1.031 (S_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: 477 Temperature: 1.250000 Total energy: -1093.095218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.095218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.162895 (E_RNA) where: Base-Base interactions energy: -753.236 where: short stacking energy: -323.091 Base-Backbone interact. energy: -2.265 local terms energy: -338.662026 where: bonds (distance) C4'-P energy: -78.048 bonds (distance) P-C4' energy: -64.044 flat angles C4'-P-C4' energy: -72.539 flat angles P-C4'-P energy: -43.783 tors. eta vs tors. theta energy: -80.248 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1014.835974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.835974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.875587 (E_RNA) where: Base-Base interactions energy: -727.714 where: short stacking energy: -290.536 Base-Backbone interact. energy: -0.235 local terms energy: -290.926536 where: bonds (distance) C4'-P energy: -63.078 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -67.815 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -70.431 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -925.732699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.732699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.093243 (E_RNA) where: Base-Base interactions energy: -657.894 where: short stacking energy: -281.773 Base-Backbone interact. energy: 1.416 local terms energy: -282.614742 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -61.500 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -68.642 Dist. restrs. and SS energy: 13.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1465.844847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.844847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.217461 (E_RNA) where: Base-Base interactions energy: -1030.670 where: short stacking energy: -444.289 Base-Backbone interact. energy: -0.283 local terms energy: -435.264886 where: bonds (distance) C4'-P energy: -67.192 bonds (distance) P-C4' energy: -84.133 flat angles C4'-P-C4' energy: -90.865 flat angles P-C4'-P energy: -61.836 tors. eta vs tors. theta energy: -131.239 Dist. restrs. and SS energy: 0.373 (S_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: 478 Temperature: 0.950000 Total energy: -1418.365770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.365770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.603598 (E_RNA) where: Base-Base interactions energy: -999.760 where: short stacking energy: -431.989 Base-Backbone interact. energy: -0.675 local terms energy: -418.168301 where: bonds (distance) C4'-P energy: -65.557 bonds (distance) P-C4' energy: -77.552 flat angles C4'-P-C4' energy: -87.648 flat angles P-C4'-P energy: -58.646 tors. eta vs tors. theta energy: -128.766 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1364.823023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.823023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.367311 (E_RNA) where: Base-Base interactions energy: -991.701 where: short stacking energy: -401.135 Base-Backbone interact. energy: -1.630 local terms energy: -372.035895 where: bonds (distance) C4'-P energy: -63.941 bonds (distance) P-C4' energy: -55.917 flat angles C4'-P-C4' energy: -81.460 flat angles P-C4'-P energy: -59.777 tors. eta vs tors. theta energy: -110.941 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1303.251081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.251081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.822208 (E_RNA) where: Base-Base interactions energy: -916.186 where: short stacking energy: -382.286 Base-Backbone interact. energy: 0.371 local terms energy: -388.007085 where: bonds (distance) C4'-P energy: -63.324 bonds (distance) P-C4' energy: -77.359 flat angles C4'-P-C4' energy: -83.905 flat angles P-C4'-P energy: -54.406 tors. eta vs tors. theta energy: -109.014 Dist. restrs. and SS energy: 0.571 (S_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: 478 Temperature: 1.100000 Total energy: -1285.780566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.780566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.268915 (E_RNA) where: Base-Base interactions energy: -934.634 where: short stacking energy: -377.064 Base-Backbone interact. energy: -0.312 local terms energy: -351.323272 where: bonds (distance) C4'-P energy: -58.818 bonds (distance) P-C4' energy: -61.426 flat angles C4'-P-C4' energy: -74.604 flat angles P-C4'-P energy: -54.218 tors. eta vs tors. theta energy: -102.257 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1281.979970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.979970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.802741 (E_RNA) where: Base-Base interactions energy: -893.213 where: short stacking energy: -381.231 Base-Backbone interact. energy: -1.096 local terms energy: -388.493501 where: bonds (distance) C4'-P energy: -63.056 bonds (distance) P-C4' energy: -76.513 flat angles C4'-P-C4' energy: -81.335 flat angles P-C4'-P energy: -57.602 tors. eta vs tors. theta energy: -109.988 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1156.929025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.929025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.995754 (E_RNA) where: Base-Base interactions energy: -793.787 where: short stacking energy: -333.331 Base-Backbone interact. energy: -2.607 local terms energy: -361.601501 where: bonds (distance) C4'-P energy: -68.555 bonds (distance) P-C4' energy: -68.576 flat angles C4'-P-C4' energy: -71.822 flat angles P-C4'-P energy: -59.461 tors. eta vs tors. theta energy: -93.189 Dist. restrs. and SS energy: 1.067 (S_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: 478 Temperature: 1.250000 Total energy: -1094.245372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.245372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.888830 (E_RNA) where: Base-Base interactions energy: -769.679 where: short stacking energy: -314.907 Base-Backbone interact. energy: 0.986 local terms energy: -326.195580 where: bonds (distance) C4'-P energy: -59.656 bonds (distance) P-C4' energy: -68.263 flat angles C4'-P-C4' energy: -67.979 flat angles P-C4'-P energy: -54.395 tors. eta vs tors. theta energy: -75.902 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -953.496340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.496340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.806890 (E_RNA) where: Base-Base interactions energy: -651.022 where: short stacking energy: -271.515 Base-Backbone interact. energy: -0.702 local terms energy: -305.083000 where: bonds (distance) C4'-P energy: -54.837 bonds (distance) P-C4' energy: -66.706 flat angles C4'-P-C4' energy: -52.838 flat angles P-C4'-P energy: -61.297 tors. eta vs tors. theta energy: -69.405 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -983.925622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.925622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.167740 (E_RNA) where: Base-Base interactions energy: -683.006 where: short stacking energy: -286.222 Base-Backbone interact. energy: -3.779 local terms energy: -303.382743 where: bonds (distance) C4'-P energy: -68.150 bonds (distance) P-C4' energy: -56.651 flat angles C4'-P-C4' energy: -69.091 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -71.919 Dist. restrs. and SS energy: 6.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1475.541236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.541236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.642219 (E_RNA) where: Base-Base interactions energy: -1036.808 where: short stacking energy: -453.801 Base-Backbone interact. energy: 0.421 local terms energy: -440.255918 where: bonds (distance) C4'-P energy: -79.503 bonds (distance) P-C4' energy: -79.206 flat angles C4'-P-C4' energy: -90.680 flat angles P-C4'-P energy: -62.251 tors. eta vs tors. theta energy: -128.617 Dist. restrs. and SS energy: 1.101 (S_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: 479 Temperature: 0.950000 Total energy: -1424.184239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.184239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.610261 (E_RNA) where: Base-Base interactions energy: -1006.454 where: short stacking energy: -439.090 Base-Backbone interact. energy: 2.695 local terms energy: -420.851873 where: bonds (distance) C4'-P energy: -76.288 bonds (distance) P-C4' energy: -78.325 flat angles C4'-P-C4' energy: -77.835 flat angles P-C4'-P energy: -57.982 tors. eta vs tors. theta energy: -130.423 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1398.841852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.841852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.745697 (E_RNA) where: Base-Base interactions energy: -992.826 where: short stacking energy: -400.923 Base-Backbone interact. energy: -0.874 local terms energy: -406.045446 where: bonds (distance) C4'-P energy: -76.656 bonds (distance) P-C4' energy: -60.438 flat angles C4'-P-C4' energy: -93.707 flat angles P-C4'-P energy: -60.513 tors. eta vs tors. theta energy: -114.731 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1335.054188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.054188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.415969 (E_RNA) where: Base-Base interactions energy: -932.719 where: short stacking energy: -408.329 Base-Backbone interact. energy: -1.188 local terms energy: -401.508779 where: bonds (distance) C4'-P energy: -71.691 bonds (distance) P-C4' energy: -73.448 flat angles C4'-P-C4' energy: -93.791 flat angles P-C4'-P energy: -46.360 tors. eta vs tors. theta energy: -116.219 Dist. restrs. and SS energy: 0.362 (S_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: 479 Temperature: 1.100000 Total energy: -1296.556641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.556641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.818101 (E_RNA) where: Base-Base interactions energy: -917.619 where: short stacking energy: -397.297 Base-Backbone interact. energy: -1.050 local terms energy: -380.148544 where: bonds (distance) C4'-P energy: -59.321 bonds (distance) P-C4' energy: -62.830 flat angles C4'-P-C4' energy: -83.713 flat angles P-C4'-P energy: -58.970 tors. eta vs tors. theta energy: -115.315 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1245.488804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.488804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.358977 (E_RNA) where: Base-Base interactions energy: -881.629 where: short stacking energy: -384.707 Base-Backbone interact. energy: 1.413 local terms energy: -366.142434 where: bonds (distance) C4'-P energy: -61.035 bonds (distance) P-C4' energy: -72.722 flat angles C4'-P-C4' energy: -70.455 flat angles P-C4'-P energy: -45.447 tors. eta vs tors. theta energy: -116.483 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1124.233195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.233195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.602392 (E_RNA) where: Base-Base interactions energy: -795.085 where: short stacking energy: -323.392 Base-Backbone interact. energy: -1.099 local terms energy: -328.418440 where: bonds (distance) C4'-P energy: -57.318 bonds (distance) P-C4' energy: -68.321 flat angles C4'-P-C4' energy: -71.063 flat angles P-C4'-P energy: -53.155 tors. eta vs tors. theta energy: -78.562 Dist. restrs. and SS energy: 0.369 (S_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: 479 Temperature: 1.250000 Total energy: -1120.001003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.001003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.607217 (E_RNA) where: Base-Base interactions energy: -803.283 where: short stacking energy: -327.141 Base-Backbone interact. energy: -1.003 local terms energy: -316.320618 where: bonds (distance) C4'-P energy: -52.077 bonds (distance) P-C4' energy: -58.429 flat angles C4'-P-C4' energy: -73.334 flat angles P-C4'-P energy: -44.197 tors. eta vs tors. theta energy: -88.283 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -971.021104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.021104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.887329 (E_RNA) where: Base-Base interactions energy: -689.509 where: short stacking energy: -276.193 Base-Backbone interact. energy: 0.276 local terms energy: -283.653924 where: bonds (distance) C4'-P energy: -62.228 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -69.497 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -60.116 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1000.520218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.520218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.119785 (E_RNA) where: Base-Base interactions energy: -702.232 where: short stacking energy: -280.935 Base-Backbone interact. energy: -1.576 local terms energy: -301.311941 where: bonds (distance) C4'-P energy: -70.066 bonds (distance) P-C4' energy: -65.198 flat angles C4'-P-C4' energy: -64.167 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -71.480 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1455.880624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.880624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.038656 (E_RNA) where: Base-Base interactions energy: -1029.327 where: short stacking energy: -442.850 Base-Backbone interact. energy: -2.801 local terms energy: -423.910900 where: bonds (distance) C4'-P energy: -74.714 bonds (distance) P-C4' energy: -81.666 flat angles C4'-P-C4' energy: -86.931 flat angles P-C4'-P energy: -55.303 tors. eta vs tors. theta energy: -125.297 Dist. restrs. and SS energy: 0.158 (S_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: 480 Temperature: 0.950000 Total energy: -1405.363445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.363445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.653780 (E_RNA) where: Base-Base interactions energy: -996.304 where: short stacking energy: -423.977 Base-Backbone interact. energy: 2.598 local terms energy: -411.948359 where: bonds (distance) C4'-P energy: -69.922 bonds (distance) P-C4' energy: -74.920 flat angles C4'-P-C4' energy: -83.205 flat angles P-C4'-P energy: -58.673 tors. eta vs tors. theta energy: -125.228 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1369.174972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.174972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.246372 (E_RNA) where: Base-Base interactions energy: -964.044 where: short stacking energy: -406.778 Base-Backbone interact. energy: -1.528 local terms energy: -404.674679 where: bonds (distance) C4'-P energy: -80.381 bonds (distance) P-C4' energy: -73.216 flat angles C4'-P-C4' energy: -80.050 flat angles P-C4'-P energy: -51.646 tors. eta vs tors. theta energy: -119.382 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1330.370099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.370099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.555328 (E_RNA) where: Base-Base interactions energy: -947.299 where: short stacking energy: -414.508 Base-Backbone interact. energy: -0.405 local terms energy: -383.851603 where: bonds (distance) C4'-P energy: -60.013 bonds (distance) P-C4' energy: -69.647 flat angles C4'-P-C4' energy: -82.174 flat angles P-C4'-P energy: -49.344 tors. eta vs tors. theta energy: -122.674 Dist. restrs. and SS energy: 1.185 (S_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: 480 Temperature: 1.100000 Total energy: -1336.631420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.631420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.279455 (E_RNA) where: Base-Base interactions energy: -948.876 where: short stacking energy: -400.490 Base-Backbone interact. energy: -0.771 local terms energy: -388.632553 where: bonds (distance) C4'-P energy: -71.171 bonds (distance) P-C4' energy: -58.313 flat angles C4'-P-C4' energy: -81.485 flat angles P-C4'-P energy: -59.081 tors. eta vs tors. theta energy: -118.583 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1230.406336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.406336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.806233 (E_RNA) where: Base-Base interactions energy: -884.154 where: short stacking energy: -385.032 Base-Backbone interact. energy: -1.509 local terms energy: -345.142862 where: bonds (distance) C4'-P energy: -57.500 bonds (distance) P-C4' energy: -57.380 flat angles C4'-P-C4' energy: -75.530 flat angles P-C4'-P energy: -48.334 tors. eta vs tors. theta energy: -106.398 Dist. restrs. and SS energy: 0.400 (S_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: 480 Temperature: 1.200000 Total energy: -1124.195170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.195170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.451059 (E_RNA) where: Base-Base interactions energy: -788.495 where: short stacking energy: -321.825 Base-Backbone interact. energy: -1.615 local terms energy: -335.340826 where: bonds (distance) C4'-P energy: -59.575 bonds (distance) P-C4' energy: -64.502 flat angles C4'-P-C4' energy: -76.226 flat angles P-C4'-P energy: -43.597 tors. eta vs tors. theta energy: -91.441 Dist. restrs. and SS energy: 1.256 (S_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: 480 Temperature: 1.250000 Total energy: -1113.961652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.961652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.854897 (E_RNA) where: Base-Base interactions energy: -787.865 where: short stacking energy: -307.966 Base-Backbone interact. energy: -3.325 local terms energy: -323.664492 where: bonds (distance) C4'-P energy: -65.321 bonds (distance) P-C4' energy: -61.565 flat angles C4'-P-C4' energy: -65.050 flat angles P-C4'-P energy: -53.327 tors. eta vs tors. theta energy: -78.402 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1043.548548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.548548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.388423 (E_RNA) where: Base-Base interactions energy: -734.478 where: short stacking energy: -308.502 Base-Backbone interact. energy: 3.245 local terms energy: -316.155669 where: bonds (distance) C4'-P energy: -64.602 bonds (distance) P-C4' energy: -56.541 flat angles C4'-P-C4' energy: -65.370 flat angles P-C4'-P energy: -46.475 tors. eta vs tors. theta energy: -83.168 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1025.253754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.253754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.122306 (E_RNA) where: Base-Base interactions energy: -732.233 where: short stacking energy: -298.341 Base-Backbone interact. energy: 4.438 local terms energy: -307.327412 where: bonds (distance) C4'-P energy: -68.637 bonds (distance) P-C4' energy: -76.405 flat angles C4'-P-C4' energy: -64.427 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -66.023 Dist. restrs. and SS energy: 9.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1439.629541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.629541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.545897 (E_RNA) where: Base-Base interactions energy: -1024.450 where: short stacking energy: -425.267 Base-Backbone interact. energy: -0.500 local terms energy: -415.595629 where: bonds (distance) C4'-P energy: -72.512 bonds (distance) P-C4' energy: -74.677 flat angles C4'-P-C4' energy: -89.282 flat angles P-C4'-P energy: -60.792 tors. eta vs tors. theta energy: -118.333 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1406.324747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.324747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.214959 (E_RNA) where: Base-Base interactions energy: -1001.749 where: short stacking energy: -413.773 Base-Backbone interact. energy: -1.409 local terms energy: -404.056286 where: bonds (distance) C4'-P energy: -68.399 bonds (distance) P-C4' energy: -74.184 flat angles C4'-P-C4' energy: -84.042 flat angles P-C4'-P energy: -59.024 tors. eta vs tors. theta energy: -118.408 Dist. restrs. and SS energy: 0.890 (S_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: 481 Temperature: 1.000000 Total energy: -1370.984647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.984647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.632612 (E_RNA) where: Base-Base interactions energy: -983.294 where: short stacking energy: -424.881 Base-Backbone interact. energy: -1.831 local terms energy: -386.507529 where: bonds (distance) C4'-P energy: -57.788 bonds (distance) P-C4' energy: -73.439 flat angles C4'-P-C4' energy: -86.157 flat angles P-C4'-P energy: -49.283 tors. eta vs tors. theta energy: -119.840 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1310.664082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.664082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.264204 (E_RNA) where: Base-Base interactions energy: -936.616 where: short stacking energy: -390.803 Base-Backbone interact. energy: -1.265 local terms energy: -373.384010 where: bonds (distance) C4'-P energy: -57.956 bonds (distance) P-C4' energy: -68.490 flat angles C4'-P-C4' energy: -88.306 flat angles P-C4'-P energy: -50.291 tors. eta vs tors. theta energy: -108.342 Dist. restrs. and SS energy: 0.600 (S_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: 481 Temperature: 1.100000 Total energy: -1315.806712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.806712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.566269 (E_RNA) where: Base-Base interactions energy: -947.072 where: short stacking energy: -390.574 Base-Backbone interact. energy: -1.986 local terms energy: -367.507999 where: bonds (distance) C4'-P energy: -67.460 bonds (distance) P-C4' energy: -64.320 flat angles C4'-P-C4' energy: -73.591 flat angles P-C4'-P energy: -50.701 tors. eta vs tors. theta energy: -111.436 Dist. restrs. and SS energy: 0.760 (S_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: 481 Temperature: 1.150000 Total energy: -1231.838235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.838235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.351779 (E_RNA) where: Base-Base interactions energy: -879.006 where: short stacking energy: -378.423 Base-Backbone interact. energy: -2.206 local terms energy: -351.140023 where: bonds (distance) C4'-P energy: -69.447 bonds (distance) P-C4' energy: -66.226 flat angles C4'-P-C4' energy: -69.068 flat angles P-C4'-P energy: -41.191 tors. eta vs tors. theta energy: -105.208 Dist. restrs. and SS energy: 0.514 (S_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: 481 Temperature: 1.200000 Total energy: -1073.828645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.828645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.670833 (E_RNA) where: Base-Base interactions energy: -744.533 where: short stacking energy: -310.187 Base-Backbone interact. energy: 0.336 local terms energy: -330.473786 where: bonds (distance) C4'-P energy: -61.399 bonds (distance) P-C4' energy: -75.528 flat angles C4'-P-C4' energy: -67.244 flat angles P-C4'-P energy: -52.661 tors. eta vs tors. theta energy: -73.642 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1090.197334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.197334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.983678 (E_RNA) where: Base-Base interactions energy: -772.010 where: short stacking energy: -312.859 Base-Backbone interact. energy: -0.938 local terms energy: -320.036029 where: bonds (distance) C4'-P energy: -66.788 bonds (distance) P-C4' energy: -63.163 flat angles C4'-P-C4' energy: -69.469 flat angles P-C4'-P energy: -40.150 tors. eta vs tors. theta energy: -80.466 Dist. restrs. and SS energy: 2.786 (S_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: 481 Temperature: 1.300000 Total energy: -1072.573933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.573933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.002278 (E_RNA) where: Base-Base interactions energy: -748.653 where: short stacking energy: -300.917 Base-Backbone interact. energy: -0.291 local terms energy: -324.058392 where: bonds (distance) C4'-P energy: -61.079 bonds (distance) P-C4' energy: -72.812 flat angles C4'-P-C4' energy: -61.943 flat angles P-C4'-P energy: -46.809 tors. eta vs tors. theta energy: -81.417 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -962.832045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.832045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.863370 (E_RNA) where: Base-Base interactions energy: -671.134 where: short stacking energy: -269.872 Base-Backbone interact. energy: 3.918 local terms energy: -300.647178 where: bonds (distance) C4'-P energy: -60.192 bonds (distance) P-C4' energy: -57.956 flat angles C4'-P-C4' energy: -72.747 flat angles P-C4'-P energy: -43.862 tors. eta vs tors. theta energy: -65.889 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1456.214851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.214851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.869560 (E_RNA) where: Base-Base interactions energy: -1021.229 where: short stacking energy: -427.976 Base-Backbone interact. energy: -2.629 local terms energy: -433.012339 where: bonds (distance) C4'-P energy: -79.725 bonds (distance) P-C4' energy: -77.380 flat angles C4'-P-C4' energy: -93.426 flat angles P-C4'-P energy: -57.434 tors. eta vs tors. theta energy: -125.048 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1415.212532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.212532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.344423 (E_RNA) where: Base-Base interactions energy: -986.470 where: short stacking energy: -420.153 Base-Backbone interact. energy: 4.945 local terms energy: -434.820355 where: bonds (distance) C4'-P energy: -73.918 bonds (distance) P-C4' energy: -75.812 flat angles C4'-P-C4' energy: -96.021 flat angles P-C4'-P energy: -59.890 tors. eta vs tors. theta energy: -129.180 Dist. restrs. and SS energy: 1.132 (S_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: 482 Temperature: 1.000000 Total energy: -1366.224486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.224486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.172322 (E_RNA) where: Base-Base interactions energy: -953.345 where: short stacking energy: -427.925 Base-Backbone interact. energy: -1.951 local terms energy: -411.876223 where: bonds (distance) C4'-P energy: -71.835 bonds (distance) P-C4' energy: -75.498 flat angles C4'-P-C4' energy: -84.643 flat angles P-C4'-P energy: -56.037 tors. eta vs tors. theta energy: -123.863 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1304.830541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.830541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.224155 (E_RNA) where: Base-Base interactions energy: -929.020 where: short stacking energy: -403.666 Base-Backbone interact. energy: -1.312 local terms energy: -374.892284 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -69.526 flat angles C4'-P-C4' energy: -79.437 flat angles P-C4'-P energy: -55.972 tors. eta vs tors. theta energy: -114.487 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1312.157650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.157650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.612514 (E_RNA) where: Base-Base interactions energy: -933.704 where: short stacking energy: -397.871 Base-Backbone interact. energy: -0.918 local terms energy: -377.990798 where: bonds (distance) C4'-P energy: -70.838 bonds (distance) P-C4' energy: -73.799 flat angles C4'-P-C4' energy: -77.635 flat angles P-C4'-P energy: -45.423 tors. eta vs tors. theta energy: -110.296 Dist. restrs. and SS energy: 0.455 (S_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: 482 Temperature: 1.150000 Total energy: -1251.144732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.144732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.695759 (E_RNA) where: Base-Base interactions energy: -875.558 where: short stacking energy: -371.752 Base-Backbone interact. energy: 1.197 local terms energy: -377.334216 where: bonds (distance) C4'-P energy: -73.512 bonds (distance) P-C4' energy: -68.931 flat angles C4'-P-C4' energy: -76.000 flat angles P-C4'-P energy: -51.193 tors. eta vs tors. theta energy: -107.698 Dist. restrs. and SS energy: 0.551 (S_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: 482 Temperature: 1.200000 Total energy: -1112.950640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.950640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.988313 (E_RNA) where: Base-Base interactions energy: -793.713 where: short stacking energy: -325.558 Base-Backbone interact. energy: -2.459 local terms energy: -319.815828 where: bonds (distance) C4'-P energy: -65.637 bonds (distance) P-C4' energy: -61.908 flat angles C4'-P-C4' energy: -74.429 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -81.804 Dist. restrs. and SS energy: 3.038 (S_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: 482 Temperature: 1.250000 Total energy: -1078.173585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.173585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.221887 (E_RNA) where: Base-Base interactions energy: -755.847 where: short stacking energy: -316.622 Base-Backbone interact. energy: -0.307 local terms energy: -323.068348 where: bonds (distance) C4'-P energy: -59.227 bonds (distance) P-C4' energy: -74.760 flat angles C4'-P-C4' energy: -74.723 flat angles P-C4'-P energy: -46.933 tors. eta vs tors. theta energy: -67.426 Dist. restrs. and SS energy: 1.048 (S_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: 482 Temperature: 1.300000 Total energy: -1104.099419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.099419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.924143 (E_RNA) where: Base-Base interactions energy: -792.644 where: short stacking energy: -323.335 Base-Backbone interact. energy: -2.483 local terms energy: -309.796737 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -52.405 flat angles C4'-P-C4' energy: -74.780 flat angles P-C4'-P energy: -48.018 tors. eta vs tors. theta energy: -87.720 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -958.947299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.947299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.469163 (E_RNA) where: Base-Base interactions energy: -663.899 where: short stacking energy: -266.138 Base-Backbone interact. energy: 2.894 local terms energy: -303.463608 where: bonds (distance) C4'-P energy: -59.632 bonds (distance) P-C4' energy: -76.743 flat angles C4'-P-C4' energy: -75.759 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -62.120 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1432.327476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.327476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.605444 (E_RNA) where: Base-Base interactions energy: -1014.521 where: short stacking energy: -411.504 Base-Backbone interact. energy: -2.062 local terms energy: -416.021649 where: bonds (distance) C4'-P energy: -75.224 bonds (distance) P-C4' energy: -70.033 flat angles C4'-P-C4' energy: -89.888 flat angles P-C4'-P energy: -58.754 tors. eta vs tors. theta energy: -122.122 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1423.342029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.342029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.317460 (E_RNA) where: Base-Base interactions energy: -1000.251 where: short stacking energy: -435.156 Base-Backbone interact. energy: 1.523 local terms energy: -425.589738 where: bonds (distance) C4'-P energy: -80.837 bonds (distance) P-C4' energy: -73.170 flat angles C4'-P-C4' energy: -89.507 flat angles P-C4'-P energy: -54.790 tors. eta vs tors. theta energy: -127.285 Dist. restrs. and SS energy: 0.975 (S_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: 483 Temperature: 1.000000 Total energy: -1373.522116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.522116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.866632 (E_RNA) where: Base-Base interactions energy: -960.741 where: short stacking energy: -426.779 Base-Backbone interact. energy: -1.653 local terms energy: -412.471865 where: bonds (distance) C4'-P energy: -65.606 bonds (distance) P-C4' energy: -75.806 flat angles C4'-P-C4' energy: -89.837 flat angles P-C4'-P energy: -60.799 tors. eta vs tors. theta energy: -120.424 Dist. restrs. and SS energy: 1.345 (S_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: 483 Temperature: 1.050000 Total energy: -1336.584104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.584104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.098604 (E_RNA) where: Base-Base interactions energy: -946.342 where: short stacking energy: -402.422 Base-Backbone interact. energy: -0.144 local terms energy: -390.612789 where: bonds (distance) C4'-P energy: -68.508 bonds (distance) P-C4' energy: -73.109 flat angles C4'-P-C4' energy: -78.658 flat angles P-C4'-P energy: -60.594 tors. eta vs tors. theta energy: -109.744 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1288.998985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.998985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.739557 (E_RNA) where: Base-Base interactions energy: -901.082 where: short stacking energy: -404.050 Base-Backbone interact. energy: 0.461 local terms energy: -389.118275 where: bonds (distance) C4'-P energy: -72.904 bonds (distance) P-C4' energy: -66.542 flat angles C4'-P-C4' energy: -82.284 flat angles P-C4'-P energy: -48.774 tors. eta vs tors. theta energy: -118.614 Dist. restrs. and SS energy: 0.741 (S_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: 483 Temperature: 1.150000 Total energy: -1274.309692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.309692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.754500 (E_RNA) where: Base-Base interactions energy: -902.866 where: short stacking energy: -388.421 Base-Backbone interact. energy: 0.309 local terms energy: -372.197745 where: bonds (distance) C4'-P energy: -69.456 bonds (distance) P-C4' energy: -55.213 flat angles C4'-P-C4' energy: -80.571 flat angles P-C4'-P energy: -51.399 tors. eta vs tors. theta energy: -115.559 Dist. restrs. and SS energy: 0.445 (S_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: 483 Temperature: 1.200000 Total energy: -1179.926375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.926375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.385298 (E_RNA) where: Base-Base interactions energy: -842.356 where: short stacking energy: -351.092 Base-Backbone interact. energy: 0.928 local terms energy: -342.956876 where: bonds (distance) C4'-P energy: -57.473 bonds (distance) P-C4' energy: -68.684 flat angles C4'-P-C4' energy: -69.549 flat angles P-C4'-P energy: -46.739 tors. eta vs tors. theta energy: -100.511 Dist. restrs. and SS energy: 4.459 (S_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: 483 Temperature: 1.250000 Total energy: -1096.202271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.202271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.839006 (E_RNA) where: Base-Base interactions energy: -775.055 where: short stacking energy: -323.423 Base-Backbone interact. energy: -0.716 local terms energy: -321.068017 where: bonds (distance) C4'-P energy: -59.029 bonds (distance) P-C4' energy: -65.832 flat angles C4'-P-C4' energy: -76.293 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -84.911 Dist. restrs. and SS energy: 0.637 (S_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: 483 Temperature: 1.300000 Total energy: -1075.313884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.313884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.642218 (E_RNA) where: Base-Base interactions energy: -765.917 where: short stacking energy: -311.051 Base-Backbone interact. energy: -0.531 local terms energy: -310.194906 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -55.785 flat angles C4'-P-C4' energy: -67.947 flat angles P-C4'-P energy: -42.570 tors. eta vs tors. theta energy: -92.108 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -962.649195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.649195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.057618 (E_RNA) where: Base-Base interactions energy: -658.823 where: short stacking energy: -269.121 Base-Backbone interact. energy: -0.313 local terms energy: -309.921640 where: bonds (distance) C4'-P energy: -64.248 bonds (distance) P-C4' energy: -62.444 flat angles C4'-P-C4' energy: -69.221 flat angles P-C4'-P energy: -48.414 tors. eta vs tors. theta energy: -65.595 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1453.443792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.443792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.746970 (E_RNA) where: Base-Base interactions energy: -1037.497 where: short stacking energy: -433.138 Base-Backbone interact. energy: -1.514 local terms energy: -414.735527 where: bonds (distance) C4'-P energy: -72.955 bonds (distance) P-C4' energy: -77.747 flat angles C4'-P-C4' energy: -79.593 flat angles P-C4'-P energy: -61.344 tors. eta vs tors. theta energy: -123.098 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1436.797461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.797461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.203552 (E_RNA) where: Base-Base interactions energy: -1032.414 where: short stacking energy: -450.286 Base-Backbone interact. energy: 1.317 local terms energy: -406.106138 where: bonds (distance) C4'-P energy: -67.693 bonds (distance) P-C4' energy: -65.471 flat angles C4'-P-C4' energy: -87.277 flat angles P-C4'-P energy: -58.136 tors. eta vs tors. theta energy: -127.528 Dist. restrs. and SS energy: 0.406 (S_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: 484 Temperature: 1.000000 Total energy: -1369.119353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.119353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.364602 (E_RNA) where: Base-Base interactions energy: -959.749 where: short stacking energy: -400.836 Base-Backbone interact. energy: -1.941 local terms energy: -407.674447 where: bonds (distance) C4'-P energy: -72.490 bonds (distance) P-C4' energy: -73.954 flat angles C4'-P-C4' energy: -81.007 flat angles P-C4'-P energy: -63.208 tors. eta vs tors. theta energy: -117.016 Dist. restrs. and SS energy: 0.245 (S_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: 484 Temperature: 1.050000 Total energy: -1344.103061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.103061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.672632 (E_RNA) where: Base-Base interactions energy: -961.994 where: short stacking energy: -397.500 Base-Backbone interact. energy: -0.969 local terms energy: -381.709352 where: bonds (distance) C4'-P energy: -66.985 bonds (distance) P-C4' energy: -66.965 flat angles C4'-P-C4' energy: -80.044 flat angles P-C4'-P energy: -48.118 tors. eta vs tors. theta energy: -119.596 Dist. restrs. and SS energy: 0.570 (S_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: 484 Temperature: 1.100000 Total energy: -1265.596205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.596205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.842720 (E_RNA) where: Base-Base interactions energy: -894.020 where: short stacking energy: -371.715 Base-Backbone interact. energy: -0.540 local terms energy: -371.283018 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -69.766 flat angles C4'-P-C4' energy: -81.418 flat angles P-C4'-P energy: -58.317 tors. eta vs tors. theta energy: -111.211 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1243.972151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.972151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.830735 (E_RNA) where: Base-Base interactions energy: -884.247 where: short stacking energy: -387.502 Base-Backbone interact. energy: -1.401 local terms energy: -359.182766 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -71.089 flat angles C4'-P-C4' energy: -83.338 flat angles P-C4'-P energy: -42.286 tors. eta vs tors. theta energy: -111.588 Dist. restrs. and SS energy: 0.859 (S_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: 484 Temperature: 1.200000 Total energy: -1114.789126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.789126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.103634 (E_RNA) where: Base-Base interactions energy: -796.906 where: short stacking energy: -312.955 Base-Backbone interact. energy: -1.703 local terms energy: -319.494802 where: bonds (distance) C4'-P energy: -59.150 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -81.693 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -88.973 Dist. restrs. and SS energy: 3.315 (S_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: 484 Temperature: 1.250000 Total energy: -1105.557393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.557393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.254268 (E_RNA) where: Base-Base interactions energy: -756.884 where: short stacking energy: -323.726 Base-Backbone interact. energy: -0.959 local terms energy: -348.411419 where: bonds (distance) C4'-P energy: -63.490 bonds (distance) P-C4' energy: -69.365 flat angles C4'-P-C4' energy: -71.342 flat angles P-C4'-P energy: -54.057 tors. eta vs tors. theta energy: -90.158 Dist. restrs. and SS energy: 0.697 (S_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: 484 Temperature: 1.300000 Total energy: -1077.223900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.223900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.031472 (E_RNA) where: Base-Base interactions energy: -766.997 where: short stacking energy: -319.294 Base-Backbone interact. energy: -1.460 local terms energy: -309.574594 where: bonds (distance) C4'-P energy: -51.569 bonds (distance) P-C4' energy: -56.565 flat angles C4'-P-C4' energy: -73.356 flat angles P-C4'-P energy: -39.649 tors. eta vs tors. theta energy: -88.436 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -983.985396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.985396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.561584 (E_RNA) where: Base-Base interactions energy: -666.093 where: short stacking energy: -289.178 Base-Backbone interact. energy: 1.220 local terms energy: -325.687923 where: bonds (distance) C4'-P energy: -53.559 bonds (distance) P-C4' energy: -76.827 flat angles C4'-P-C4' energy: -65.102 flat angles P-C4'-P energy: -48.146 tors. eta vs tors. theta energy: -82.055 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1438.042825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.042825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.239000 (E_RNA) where: Base-Base interactions energy: -993.488 where: short stacking energy: -413.907 Base-Backbone interact. energy: -1.444 local terms energy: -443.306262 where: bonds (distance) C4'-P energy: -80.877 bonds (distance) P-C4' energy: -83.706 flat angles C4'-P-C4' energy: -94.530 flat angles P-C4'-P energy: -60.942 tors. eta vs tors. theta energy: -123.250 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1434.837631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.837631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.557656 (E_RNA) where: Base-Base interactions energy: -1004.303 where: short stacking energy: -437.275 Base-Backbone interact. energy: -1.160 local terms energy: -430.094703 where: bonds (distance) C4'-P energy: -79.811 bonds (distance) P-C4' energy: -69.236 flat angles C4'-P-C4' energy: -92.870 flat angles P-C4'-P energy: -62.167 tors. eta vs tors. theta energy: -126.011 Dist. restrs. and SS energy: 0.720 (S_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: 485 Temperature: 1.000000 Total energy: -1377.852723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.852723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.528747 (E_RNA) where: Base-Base interactions energy: -976.101 where: short stacking energy: -417.712 Base-Backbone interact. energy: -0.457 local terms energy: -401.970497 where: bonds (distance) C4'-P energy: -57.883 bonds (distance) P-C4' energy: -76.359 flat angles C4'-P-C4' energy: -85.921 flat angles P-C4'-P energy: -54.680 tors. eta vs tors. theta energy: -127.127 Dist. restrs. and SS energy: 0.676 (S_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: 485 Temperature: 1.050000 Total energy: -1355.931770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.931770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.686433 (E_RNA) where: Base-Base interactions energy: -968.276 where: short stacking energy: -407.942 Base-Backbone interact. energy: -3.922 local terms energy: -384.488554 where: bonds (distance) C4'-P energy: -70.934 bonds (distance) P-C4' energy: -70.742 flat angles C4'-P-C4' energy: -80.478 flat angles P-C4'-P energy: -49.400 tors. eta vs tors. theta energy: -112.935 Dist. restrs. and SS energy: 0.755 (S_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: 485 Temperature: 1.100000 Total energy: -1268.792423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.792423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.223996 (E_RNA) where: Base-Base interactions energy: -895.928 where: short stacking energy: -355.533 Base-Backbone interact. energy: 0.101 local terms energy: -373.396907 where: bonds (distance) C4'-P energy: -64.272 bonds (distance) P-C4' energy: -69.337 flat angles C4'-P-C4' energy: -76.550 flat angles P-C4'-P energy: -59.888 tors. eta vs tors. theta energy: -103.350 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1257.757960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.757960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.034149 (E_RNA) where: Base-Base interactions energy: -869.567 where: short stacking energy: -378.340 Base-Backbone interact. energy: -2.038 local terms energy: -386.429195 where: bonds (distance) C4'-P energy: -77.764 bonds (distance) P-C4' energy: -65.231 flat angles C4'-P-C4' energy: -72.862 flat angles P-C4'-P energy: -60.740 tors. eta vs tors. theta energy: -109.833 Dist. restrs. and SS energy: 0.276 (S_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: 485 Temperature: 1.200000 Total energy: -1092.986587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.986587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.215536 (E_RNA) where: Base-Base interactions energy: -783.308 where: short stacking energy: -307.459 Base-Backbone interact. energy: -0.910 local terms energy: -313.997475 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -61.154 flat angles C4'-P-C4' energy: -78.627 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -80.888 Dist. restrs. and SS energy: 5.229 (S_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: 485 Temperature: 1.250000 Total energy: -1097.938000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.938000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.441455 (E_RNA) where: Base-Base interactions energy: -774.791 where: short stacking energy: -315.077 Base-Backbone interact. energy: -1.159 local terms energy: -322.490662 where: bonds (distance) C4'-P energy: -57.963 bonds (distance) P-C4' energy: -65.457 flat angles C4'-P-C4' energy: -70.185 flat angles P-C4'-P energy: -47.968 tors. eta vs tors. theta energy: -80.918 Dist. restrs. and SS energy: 0.503 (S_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: 485 Temperature: 1.300000 Total energy: -1093.711847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.711847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.594535 (E_RNA) where: Base-Base interactions energy: -779.453 where: short stacking energy: -315.289 Base-Backbone interact. energy: 1.237 local terms energy: -316.378307 where: bonds (distance) C4'-P energy: -65.141 bonds (distance) P-C4' energy: -63.951 flat angles C4'-P-C4' energy: -68.513 flat angles P-C4'-P energy: -45.669 tors. eta vs tors. theta energy: -73.104 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -953.662567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.662567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.461778 (E_RNA) where: Base-Base interactions energy: -681.055 where: short stacking energy: -276.397 Base-Backbone interact. energy: 0.097 local terms energy: -277.503907 where: bonds (distance) C4'-P energy: -54.537 bonds (distance) P-C4' energy: -59.335 flat angles C4'-P-C4' energy: -65.681 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -68.067 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1437.254141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.254141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.531796 (E_RNA) where: Base-Base interactions energy: -1015.497 where: short stacking energy: -431.747 Base-Backbone interact. energy: -2.509 local terms energy: -419.525673 where: bonds (distance) C4'-P energy: -77.664 bonds (distance) P-C4' energy: -74.927 flat angles C4'-P-C4' energy: -96.337 flat angles P-C4'-P energy: -57.490 tors. eta vs tors. theta energy: -113.108 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1415.756145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.756145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.359337 (E_RNA) where: Base-Base interactions energy: -1002.166 where: short stacking energy: -441.561 Base-Backbone interact. energy: 2.600 local terms energy: -416.793159 where: bonds (distance) C4'-P energy: -76.127 bonds (distance) P-C4' energy: -69.774 flat angles C4'-P-C4' energy: -89.076 flat angles P-C4'-P energy: -59.759 tors. eta vs tors. theta energy: -122.057 Dist. restrs. and SS energy: 0.603 (S_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: 486 Temperature: 1.000000 Total energy: -1373.729455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.729455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.876387 (E_RNA) where: Base-Base interactions energy: -983.426 where: short stacking energy: -403.827 Base-Backbone interact. energy: -2.517 local terms energy: -387.934017 where: bonds (distance) C4'-P energy: -62.214 bonds (distance) P-C4' energy: -68.514 flat angles C4'-P-C4' energy: -83.180 flat angles P-C4'-P energy: -54.745 tors. eta vs tors. theta energy: -119.281 Dist. restrs. and SS energy: 0.147 (S_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: 486 Temperature: 1.050000 Total energy: -1328.669873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.669873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.461104 (E_RNA) where: Base-Base interactions energy: -954.263 where: short stacking energy: -390.513 Base-Backbone interact. energy: -1.626 local terms energy: -373.571713 where: bonds (distance) C4'-P energy: -57.894 bonds (distance) P-C4' energy: -73.836 flat angles C4'-P-C4' energy: -85.156 flat angles P-C4'-P energy: -51.332 tors. eta vs tors. theta energy: -105.354 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1275.733800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.733800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.546205 (E_RNA) where: Base-Base interactions energy: -882.715 where: short stacking energy: -366.324 Base-Backbone interact. energy: -0.904 local terms energy: -392.926301 where: bonds (distance) C4'-P energy: -81.110 bonds (distance) P-C4' energy: -75.280 flat angles C4'-P-C4' energy: -80.553 flat angles P-C4'-P energy: -46.675 tors. eta vs tors. theta energy: -109.309 Dist. restrs. and SS energy: 0.812 (S_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: 486 Temperature: 1.150000 Total energy: -1271.788295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.788295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.300868 (E_RNA) where: Base-Base interactions energy: -902.006 where: short stacking energy: -403.797 Base-Backbone interact. energy: -1.431 local terms energy: -368.864129 where: bonds (distance) C4'-P energy: -66.752 bonds (distance) P-C4' energy: -62.154 flat angles C4'-P-C4' energy: -76.028 flat angles P-C4'-P energy: -50.862 tors. eta vs tors. theta energy: -113.069 Dist. restrs. and SS energy: 0.513 (S_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: 486 Temperature: 1.200000 Total energy: -1152.402950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.402950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.990144 (E_RNA) where: Base-Base interactions energy: -809.697 where: short stacking energy: -342.485 Base-Backbone interact. energy: -1.462 local terms energy: -341.831265 where: bonds (distance) C4'-P energy: -66.167 bonds (distance) P-C4' energy: -57.205 flat angles C4'-P-C4' energy: -77.564 flat angles P-C4'-P energy: -48.181 tors. eta vs tors. theta energy: -92.714 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1063.478748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.478748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.497118 (E_RNA) where: Base-Base interactions energy: -745.086 where: short stacking energy: -299.311 Base-Backbone interact. energy: 1.836 local terms energy: -323.247103 where: bonds (distance) C4'-P energy: -65.703 bonds (distance) P-C4' energy: -77.092 flat angles C4'-P-C4' energy: -62.668 flat angles P-C4'-P energy: -42.710 tors. eta vs tors. theta energy: -75.074 Dist. restrs. and SS energy: 3.018 (S_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: 486 Temperature: 1.300000 Total energy: -1079.136125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.136125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.594826 (E_RNA) where: Base-Base interactions energy: -765.181 where: short stacking energy: -325.703 Base-Backbone interact. energy: -1.197 local terms energy: -313.216501 where: bonds (distance) C4'-P energy: -54.090 bonds (distance) P-C4' energy: -57.692 flat angles C4'-P-C4' energy: -66.603 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -94.091 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -891.223716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.223716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.590145 (E_RNA) where: Base-Base interactions energy: -616.165 where: short stacking energy: -252.397 Base-Backbone interact. energy: -1.881 local terms energy: -280.543514 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -62.096 flat angles C4'-P-C4' energy: -69.117 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -56.814 Dist. restrs. and SS energy: 7.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1446.327929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.327929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.817312 (E_RNA) where: Base-Base interactions energy: -1017.476 where: short stacking energy: -436.998 Base-Backbone interact. energy: -1.858 local terms energy: -427.483123 where: bonds (distance) C4'-P energy: -74.738 bonds (distance) P-C4' energy: -79.809 flat angles C4'-P-C4' energy: -85.491 flat angles P-C4'-P energy: -61.877 tors. eta vs tors. theta energy: -125.568 Dist. restrs. and SS energy: 0.489 (S_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: 487 Temperature: 0.950000 Total energy: -1402.579897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.579897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.200122 (E_RNA) where: Base-Base interactions energy: -989.048 where: short stacking energy: -409.181 Base-Backbone interact. energy: -1.371 local terms energy: -412.781003 where: bonds (distance) C4'-P energy: -71.887 bonds (distance) P-C4' energy: -73.342 flat angles C4'-P-C4' energy: -82.198 flat angles P-C4'-P energy: -58.860 tors. eta vs tors. theta energy: -126.494 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1406.967560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.967560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.512864 (E_RNA) where: Base-Base interactions energy: -991.511 where: short stacking energy: -411.563 Base-Backbone interact. energy: 1.579 local terms energy: -417.580549 where: bonds (distance) C4'-P energy: -71.751 bonds (distance) P-C4' energy: -73.427 flat angles C4'-P-C4' energy: -87.504 flat angles P-C4'-P energy: -62.659 tors. eta vs tors. theta energy: -122.240 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1300.718654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.718654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.984015 (E_RNA) where: Base-Base interactions energy: -916.436 where: short stacking energy: -393.141 Base-Backbone interact. energy: -1.332 local terms energy: -383.216143 where: bonds (distance) C4'-P energy: -65.474 bonds (distance) P-C4' energy: -65.473 flat angles C4'-P-C4' energy: -89.042 flat angles P-C4'-P energy: -57.172 tors. eta vs tors. theta energy: -106.054 Dist. restrs. and SS energy: 0.265 (S_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: 487 Temperature: 1.100000 Total energy: -1315.231782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.231782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.990076 (E_RNA) where: Base-Base interactions energy: -918.929 where: short stacking energy: -400.912 Base-Backbone interact. energy: -2.700 local terms energy: -394.360439 where: bonds (distance) C4'-P energy: -68.395 bonds (distance) P-C4' energy: -73.481 flat angles C4'-P-C4' energy: -82.601 flat angles P-C4'-P energy: -55.745 tors. eta vs tors. theta energy: -114.139 Dist. restrs. and SS energy: 0.758 (S_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: 487 Temperature: 1.150000 Total energy: -1253.353562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.353562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.974104 (E_RNA) where: Base-Base interactions energy: -883.531 where: short stacking energy: -380.139 Base-Backbone interact. energy: -3.210 local terms energy: -367.232921 where: bonds (distance) C4'-P energy: -61.790 bonds (distance) P-C4' energy: -70.778 flat angles C4'-P-C4' energy: -74.437 flat angles P-C4'-P energy: -47.624 tors. eta vs tors. theta energy: -112.604 Dist. restrs. and SS energy: 0.621 (S_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: 487 Temperature: 1.200000 Total energy: -1168.211854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.211854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.646721 (E_RNA) where: Base-Base interactions energy: -816.666 where: short stacking energy: -341.172 Base-Backbone interact. energy: -2.008 local terms energy: -349.972603 where: bonds (distance) C4'-P energy: -66.298 bonds (distance) P-C4' energy: -64.852 flat angles C4'-P-C4' energy: -70.840 flat angles P-C4'-P energy: -50.820 tors. eta vs tors. theta energy: -97.163 Dist. restrs. and SS energy: 0.435 (S_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: 487 Temperature: 1.250000 Total energy: -1096.857391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.857391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.442993 (E_RNA) where: Base-Base interactions energy: -775.802 where: short stacking energy: -310.070 Base-Backbone interact. energy: -1.214 local terms energy: -320.427664 where: bonds (distance) C4'-P energy: -60.350 bonds (distance) P-C4' energy: -68.716 flat angles C4'-P-C4' energy: -65.396 flat angles P-C4'-P energy: -46.931 tors. eta vs tors. theta energy: -79.035 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1030.624421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.624421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.813267 (E_RNA) where: Base-Base interactions energy: -733.949 where: short stacking energy: -291.898 Base-Backbone interact. energy: -1.593 local terms energy: -299.271760 where: bonds (distance) C4'-P energy: -62.228 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -66.560 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -78.485 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -878.250561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.250561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.339621 (E_RNA) where: Base-Base interactions energy: -626.872 where: short stacking energy: -251.801 Base-Backbone interact. energy: 1.742 local terms energy: -258.208854 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -70.407 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -57.367 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1426.509051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.509051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.944602 (E_RNA) where: Base-Base interactions energy: -1003.609 where: short stacking energy: -425.422 Base-Backbone interact. energy: 1.734 local terms energy: -425.069447 where: bonds (distance) C4'-P energy: -80.053 bonds (distance) P-C4' energy: -76.713 flat angles C4'-P-C4' energy: -84.341 flat angles P-C4'-P energy: -60.315 tors. eta vs tors. theta energy: -123.649 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1416.325271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.325271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.378864 (E_RNA) where: Base-Base interactions energy: -1000.523 where: short stacking energy: -406.255 Base-Backbone interact. energy: 0.628 local terms energy: -417.484395 where: bonds (distance) C4'-P energy: -70.507 bonds (distance) P-C4' energy: -79.134 flat angles C4'-P-C4' energy: -84.875 flat angles P-C4'-P energy: -66.221 tors. eta vs tors. theta energy: -116.748 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1400.997130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.997130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.287234 (E_RNA) where: Base-Base interactions energy: -985.333 where: short stacking energy: -419.583 Base-Backbone interact. energy: -0.750 local terms energy: -415.203978 where: bonds (distance) C4'-P energy: -74.761 bonds (distance) P-C4' energy: -72.672 flat angles C4'-P-C4' energy: -88.989 flat angles P-C4'-P energy: -58.959 tors. eta vs tors. theta energy: -119.822 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1334.255441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.255441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.263587 (E_RNA) where: Base-Base interactions energy: -927.821 where: short stacking energy: -398.051 Base-Backbone interact. energy: -1.545 local terms energy: -405.897027 where: bonds (distance) C4'-P energy: -64.650 bonds (distance) P-C4' energy: -75.219 flat angles C4'-P-C4' energy: -87.469 flat angles P-C4'-P energy: -62.789 tors. eta vs tors. theta energy: -115.771 Dist. restrs. and SS energy: 1.008 (S_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: 488 Temperature: 1.100000 Total energy: -1315.024853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.024853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.600167 (E_RNA) where: Base-Base interactions energy: -947.520 where: short stacking energy: -396.199 Base-Backbone interact. energy: -2.037 local terms energy: -366.043109 where: bonds (distance) C4'-P energy: -56.934 bonds (distance) P-C4' energy: -63.768 flat angles C4'-P-C4' energy: -79.668 flat angles P-C4'-P energy: -51.153 tors. eta vs tors. theta energy: -114.520 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1254.909422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.909422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.253261 (E_RNA) where: Base-Base interactions energy: -907.127 where: short stacking energy: -366.587 Base-Backbone interact. energy: -0.357 local terms energy: -352.769910 where: bonds (distance) C4'-P energy: -52.047 bonds (distance) P-C4' energy: -69.175 flat angles C4'-P-C4' energy: -76.841 flat angles P-C4'-P energy: -56.945 tors. eta vs tors. theta energy: -97.762 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1151.552655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.552655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.450914 (E_RNA) where: Base-Base interactions energy: -806.419 where: short stacking energy: -350.245 Base-Backbone interact. energy: 0.157 local terms energy: -349.188991 where: bonds (distance) C4'-P energy: -71.383 bonds (distance) P-C4' energy: -61.579 flat angles C4'-P-C4' energy: -73.998 flat angles P-C4'-P energy: -51.451 tors. eta vs tors. theta energy: -90.779 Dist. restrs. and SS energy: 3.898 (S_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: 488 Temperature: 1.250000 Total energy: -1118.103068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.103068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.653186 (E_RNA) where: Base-Base interactions energy: -800.010 where: short stacking energy: -337.174 Base-Backbone interact. energy: -0.896 local terms energy: -317.747200 where: bonds (distance) C4'-P energy: -55.158 bonds (distance) P-C4' energy: -60.765 flat angles C4'-P-C4' energy: -66.910 flat angles P-C4'-P energy: -43.872 tors. eta vs tors. theta energy: -91.042 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1034.660683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.660683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.053942 (E_RNA) where: Base-Base interactions energy: -724.435 where: short stacking energy: -323.048 Base-Backbone interact. energy: 0.889 local terms energy: -314.508372 where: bonds (distance) C4'-P energy: -61.497 bonds (distance) P-C4' energy: -61.756 flat angles C4'-P-C4' energy: -68.993 flat angles P-C4'-P energy: -46.189 tors. eta vs tors. theta energy: -76.072 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -906.367666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.367666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.416261 (E_RNA) where: Base-Base interactions energy: -645.647 where: short stacking energy: -260.325 Base-Backbone interact. energy: -1.796 local terms energy: -261.973905 where: bonds (distance) C4'-P energy: -60.790 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -62.824 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -63.353 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1450.281758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.281758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.762778 (E_RNA) where: Base-Base interactions energy: -1019.527 where: short stacking energy: -451.256 Base-Backbone interact. energy: -3.796 local terms energy: -427.439921 where: bonds (distance) C4'-P energy: -77.550 bonds (distance) P-C4' energy: -74.017 flat angles C4'-P-C4' energy: -89.511 flat angles P-C4'-P energy: -63.331 tors. eta vs tors. theta energy: -123.031 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1389.415111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.415111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.658911 (E_RNA) where: Base-Base interactions energy: -984.793 where: short stacking energy: -427.909 Base-Backbone interact. energy: -2.092 local terms energy: -402.774557 where: bonds (distance) C4'-P energy: -69.268 bonds (distance) P-C4' energy: -77.231 flat angles C4'-P-C4' energy: -84.046 flat angles P-C4'-P energy: -51.961 tors. eta vs tors. theta energy: -120.268 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1405.850762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.850762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.294169 (E_RNA) where: Base-Base interactions energy: -987.541 where: short stacking energy: -409.729 Base-Backbone interact. energy: -0.342 local terms energy: -418.410243 where: bonds (distance) C4'-P energy: -72.417 bonds (distance) P-C4' energy: -71.643 flat angles C4'-P-C4' energy: -93.342 flat angles P-C4'-P energy: -56.468 tors. eta vs tors. theta energy: -124.541 Dist. restrs. and SS energy: 0.443 (S_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: 489 Temperature: 1.050000 Total energy: -1352.193493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.193493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.640928 (E_RNA) where: Base-Base interactions energy: -945.275 where: short stacking energy: -418.818 Base-Backbone interact. energy: -2.079 local terms energy: -405.286435 where: bonds (distance) C4'-P energy: -66.692 bonds (distance) P-C4' energy: -70.542 flat angles C4'-P-C4' energy: -83.952 flat angles P-C4'-P energy: -58.102 tors. eta vs tors. theta energy: -125.999 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1307.040269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.040269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.937095 (E_RNA) where: Base-Base interactions energy: -901.935 where: short stacking energy: -400.491 Base-Backbone interact. energy: -0.490 local terms energy: -405.511913 where: bonds (distance) C4'-P energy: -72.874 bonds (distance) P-C4' energy: -83.177 flat angles C4'-P-C4' energy: -88.805 flat angles P-C4'-P energy: -52.151 tors. eta vs tors. theta energy: -108.505 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1239.228985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.228985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.903575 (E_RNA) where: Base-Base interactions energy: -882.810 where: short stacking energy: -370.322 Base-Backbone interact. energy: 2.715 local terms energy: -360.808918 where: bonds (distance) C4'-P energy: -53.404 bonds (distance) P-C4' energy: -67.468 flat angles C4'-P-C4' energy: -82.011 flat angles P-C4'-P energy: -52.826 tors. eta vs tors. theta energy: -105.099 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1173.081104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.081104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.817862 (E_RNA) where: Base-Base interactions energy: -837.727 where: short stacking energy: -327.435 Base-Backbone interact. energy: 1.494 local terms energy: -337.584246 where: bonds (distance) C4'-P energy: -64.787 bonds (distance) P-C4' energy: -70.008 flat angles C4'-P-C4' energy: -74.290 flat angles P-C4'-P energy: -42.940 tors. eta vs tors. theta energy: -85.559 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1079.840480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.840480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.149956 (E_RNA) where: Base-Base interactions energy: -763.526 where: short stacking energy: -323.921 Base-Backbone interact. energy: -0.529 local terms energy: -319.095226 where: bonds (distance) C4'-P energy: -53.843 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -78.924 flat angles P-C4'-P energy: -40.315 tors. eta vs tors. theta energy: -87.591 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1099.261169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.261169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.603100 (E_RNA) where: Base-Base interactions energy: -783.677 where: short stacking energy: -308.105 Base-Backbone interact. energy: -3.981 local terms energy: -312.945617 where: bonds (distance) C4'-P energy: -52.559 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -65.151 flat angles P-C4'-P energy: -52.960 tors. eta vs tors. theta energy: -92.302 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -962.910508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.910508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.944360 (E_RNA) where: Base-Base interactions energy: -697.737 where: short stacking energy: -288.924 Base-Backbone interact. energy: 2.344 local terms energy: -271.551637 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -60.429 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -73.566 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1447.995575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.995575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.413102 (E_RNA) where: Base-Base interactions energy: -1016.025 where: short stacking energy: -427.291 Base-Backbone interact. energy: -2.437 local terms energy: -429.950768 where: bonds (distance) C4'-P energy: -79.909 bonds (distance) P-C4' energy: -75.952 flat angles C4'-P-C4' energy: -86.153 flat angles P-C4'-P energy: -68.211 tors. eta vs tors. theta energy: -119.726 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1380.426455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.426455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.102862 (E_RNA) where: Base-Base interactions energy: -977.898 where: short stacking energy: -412.051 Base-Backbone interact. energy: -0.245 local terms energy: -402.960051 where: bonds (distance) C4'-P energy: -56.657 bonds (distance) P-C4' energy: -73.914 flat angles C4'-P-C4' energy: -92.363 flat angles P-C4'-P energy: -58.268 tors. eta vs tors. theta energy: -121.757 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1411.592624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.592624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.874298 (E_RNA) where: Base-Base interactions energy: -995.171 where: short stacking energy: -424.689 Base-Backbone interact. energy: -1.272 local terms energy: -415.430591 where: bonds (distance) C4'-P energy: -71.438 bonds (distance) P-C4' energy: -79.406 flat angles C4'-P-C4' energy: -88.191 flat angles P-C4'-P energy: -59.245 tors. eta vs tors. theta energy: -117.151 Dist. restrs. and SS energy: 0.282 (S_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: 490 Temperature: 1.050000 Total energy: -1332.646488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.646488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.173725 (E_RNA) where: Base-Base interactions energy: -946.088 where: short stacking energy: -407.165 Base-Backbone interact. energy: -1.919 local terms energy: -385.166891 where: bonds (distance) C4'-P energy: -61.710 bonds (distance) P-C4' energy: -55.155 flat angles C4'-P-C4' energy: -84.444 flat angles P-C4'-P energy: -63.699 tors. eta vs tors. theta energy: -120.159 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1290.172532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.172532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.517110 (E_RNA) where: Base-Base interactions energy: -925.347 where: short stacking energy: -381.375 Base-Backbone interact. energy: -0.770 local terms energy: -365.400203 where: bonds (distance) C4'-P energy: -71.222 bonds (distance) P-C4' energy: -59.529 flat angles C4'-P-C4' energy: -85.232 flat angles P-C4'-P energy: -42.749 tors. eta vs tors. theta energy: -106.668 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1234.213869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.213869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.915960 (E_RNA) where: Base-Base interactions energy: -871.997 where: short stacking energy: -374.001 Base-Backbone interact. energy: -0.192 local terms energy: -364.727891 where: bonds (distance) C4'-P energy: -66.700 bonds (distance) P-C4' energy: -62.342 flat angles C4'-P-C4' energy: -77.223 flat angles P-C4'-P energy: -52.020 tors. eta vs tors. theta energy: -106.443 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1182.580267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.580267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.293614 (E_RNA) where: Base-Base interactions energy: -812.344 where: short stacking energy: -338.509 Base-Backbone interact. energy: -1.763 local terms energy: -369.186844 where: bonds (distance) C4'-P energy: -73.221 bonds (distance) P-C4' energy: -74.483 flat angles C4'-P-C4' energy: -75.221 flat angles P-C4'-P energy: -59.500 tors. eta vs tors. theta energy: -86.762 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1112.824304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.824304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.914470 (E_RNA) where: Base-Base interactions energy: -792.152 where: short stacking energy: -348.630 Base-Backbone interact. energy: -1.267 local terms energy: -328.495529 where: bonds (distance) C4'-P energy: -58.782 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -71.144 flat angles P-C4'-P energy: -42.537 tors. eta vs tors. theta energy: -100.622 Dist. restrs. and SS energy: 9.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1103.724805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.724805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.510009 (E_RNA) where: Base-Base interactions energy: -784.077 where: short stacking energy: -323.820 Base-Backbone interact. energy: -0.338 local terms energy: -320.095203 where: bonds (distance) C4'-P energy: -59.388 bonds (distance) P-C4' energy: -61.908 flat angles C4'-P-C4' energy: -66.984 flat angles P-C4'-P energy: -46.195 tors. eta vs tors. theta energy: -85.620 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -916.766149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.766149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.516315 (E_RNA) where: Base-Base interactions energy: -643.610 where: short stacking energy: -250.970 Base-Backbone interact. energy: 1.220 local terms energy: -279.126652 where: bonds (distance) C4'-P energy: -54.465 bonds (distance) P-C4' energy: -62.916 flat angles C4'-P-C4' energy: -59.282 flat angles P-C4'-P energy: -47.520 tors. eta vs tors. theta energy: -54.944 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1447.553297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.553297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.160064 (E_RNA) where: Base-Base interactions energy: -1005.870 where: short stacking energy: -436.744 Base-Backbone interact. energy: -1.887 local terms energy: -440.402702 where: bonds (distance) C4'-P energy: -78.426 bonds (distance) P-C4' energy: -83.082 flat angles C4'-P-C4' energy: -89.988 flat angles P-C4'-P energy: -59.840 tors. eta vs tors. theta energy: -129.067 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1420.715790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.715790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.002407 (E_RNA) where: Base-Base interactions energy: -1000.028 where: short stacking energy: -412.958 Base-Backbone interact. energy: -2.715 local terms energy: -418.259444 where: bonds (distance) C4'-P energy: -74.554 bonds (distance) P-C4' energy: -77.577 flat angles C4'-P-C4' energy: -85.631 flat angles P-C4'-P energy: -59.540 tors. eta vs tors. theta energy: -120.958 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1360.361865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.361865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.075877 (E_RNA) where: Base-Base interactions energy: -952.722 where: short stacking energy: -410.328 Base-Backbone interact. energy: -0.244 local terms energy: -408.109290 where: bonds (distance) C4'-P energy: -67.540 bonds (distance) P-C4' energy: -75.437 flat angles C4'-P-C4' energy: -78.725 flat angles P-C4'-P energy: -65.263 tors. eta vs tors. theta energy: -121.145 Dist. restrs. and SS energy: 0.714 (S_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: 491 Temperature: 1.050000 Total energy: -1372.765344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.765344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.635945 (E_RNA) where: Base-Base interactions energy: -960.278 where: short stacking energy: -431.475 Base-Backbone interact. energy: -0.996 local terms energy: -412.361164 where: bonds (distance) C4'-P energy: -75.287 bonds (distance) P-C4' energy: -75.717 flat angles C4'-P-C4' energy: -82.882 flat angles P-C4'-P energy: -55.617 tors. eta vs tors. theta energy: -122.858 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1295.003179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.003179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.925315 (E_RNA) where: Base-Base interactions energy: -906.975 where: short stacking energy: -392.684 Base-Backbone interact. energy: -1.564 local terms energy: -387.385983 where: bonds (distance) C4'-P energy: -67.072 bonds (distance) P-C4' energy: -70.859 flat angles C4'-P-C4' energy: -78.638 flat angles P-C4'-P energy: -57.235 tors. eta vs tors. theta energy: -113.582 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1254.155230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.155230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.889851 (E_RNA) where: Base-Base interactions energy: -884.879 where: short stacking energy: -365.134 Base-Backbone interact. energy: -1.969 local terms energy: -368.041462 where: bonds (distance) C4'-P energy: -64.431 bonds (distance) P-C4' energy: -65.178 flat angles C4'-P-C4' energy: -75.644 flat angles P-C4'-P energy: -50.953 tors. eta vs tors. theta energy: -111.835 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1210.318733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.318733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.599780 (E_RNA) where: Base-Base interactions energy: -843.273 where: short stacking energy: -351.036 Base-Backbone interact. energy: -2.137 local terms energy: -365.189383 where: bonds (distance) C4'-P energy: -71.183 bonds (distance) P-C4' energy: -61.214 flat angles C4'-P-C4' energy: -82.828 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -108.956 Dist. restrs. and SS energy: 0.281 (S_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: 491 Temperature: 1.250000 Total energy: -1124.873157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.873157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.311977 (E_RNA) where: Base-Base interactions energy: -772.050 where: short stacking energy: -328.962 Base-Backbone interact. energy: -1.686 local terms energy: -351.575525 where: bonds (distance) C4'-P energy: -64.754 bonds (distance) P-C4' energy: -63.542 flat angles C4'-P-C4' energy: -77.840 flat angles P-C4'-P energy: -48.317 tors. eta vs tors. theta energy: -97.123 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1042.989177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.989177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.381141 (E_RNA) where: Base-Base interactions energy: -738.299 where: short stacking energy: -307.326 Base-Backbone interact. energy: -0.054 local terms energy: -307.028328 where: bonds (distance) C4'-P energy: -62.955 bonds (distance) P-C4' energy: -52.930 flat angles C4'-P-C4' energy: -64.668 flat angles P-C4'-P energy: -43.312 tors. eta vs tors. theta energy: -83.164 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -922.489379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.489379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.966147 (E_RNA) where: Base-Base interactions energy: -652.972 where: short stacking energy: -268.296 Base-Backbone interact. energy: 4.187 local terms energy: -277.180981 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -62.993 flat angles C4'-P-C4' energy: -64.759 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -59.653 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1441.435054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.435054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.662328 (E_RNA) where: Base-Base interactions energy: -1029.643 where: short stacking energy: -433.919 Base-Backbone interact. energy: -1.490 local terms energy: -410.529457 where: bonds (distance) C4'-P energy: -74.150 bonds (distance) P-C4' energy: -75.361 flat angles C4'-P-C4' energy: -86.138 flat angles P-C4'-P energy: -48.816 tors. eta vs tors. theta energy: -126.064 Dist. restrs. and SS energy: 0.227 (S_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: 492 Temperature: 0.950000 Total energy: -1424.417845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.417845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.759438 (E_RNA) where: Base-Base interactions energy: -996.709 where: short stacking energy: -441.272 Base-Backbone interact. energy: -3.130 local terms energy: -424.920791 where: bonds (distance) C4'-P energy: -57.457 bonds (distance) P-C4' energy: -81.261 flat angles C4'-P-C4' energy: -92.025 flat angles P-C4'-P energy: -66.965 tors. eta vs tors. theta energy: -127.213 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1393.373376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.373376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.770184 (E_RNA) where: Base-Base interactions energy: -989.094 where: short stacking energy: -425.439 Base-Backbone interact. energy: -0.051 local terms energy: -404.624959 where: bonds (distance) C4'-P energy: -66.502 bonds (distance) P-C4' energy: -78.200 flat angles C4'-P-C4' energy: -84.925 flat angles P-C4'-P energy: -56.253 tors. eta vs tors. theta energy: -118.744 Dist. restrs. and SS energy: 0.397 (S_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: 492 Temperature: 1.050000 Total energy: -1360.932108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.932108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.715734 (E_RNA) where: Base-Base interactions energy: -975.557 where: short stacking energy: -414.460 Base-Backbone interact. energy: -0.081 local terms energy: -386.077780 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -79.168 flat angles C4'-P-C4' energy: -82.396 flat angles P-C4'-P energy: -53.060 tors. eta vs tors. theta energy: -120.375 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1313.673868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.673868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.313299 (E_RNA) where: Base-Base interactions energy: -930.215 where: short stacking energy: -392.807 Base-Backbone interact. energy: -2.973 local terms energy: -381.125428 where: bonds (distance) C4'-P energy: -75.470 bonds (distance) P-C4' energy: -63.368 flat angles C4'-P-C4' energy: -84.765 flat angles P-C4'-P energy: -43.782 tors. eta vs tors. theta energy: -113.741 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1267.633793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.633793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.516130 (E_RNA) where: Base-Base interactions energy: -888.996 where: short stacking energy: -387.634 Base-Backbone interact. energy: -1.146 local terms energy: -378.373727 where: bonds (distance) C4'-P energy: -60.233 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -82.077 flat angles P-C4'-P energy: -61.371 tors. eta vs tors. theta energy: -116.344 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1205.678246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.678246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.054484 (E_RNA) where: Base-Base interactions energy: -837.301 where: short stacking energy: -336.596 Base-Backbone interact. energy: 1.853 local terms energy: -370.605946 where: bonds (distance) C4'-P energy: -65.259 bonds (distance) P-C4' energy: -71.321 flat angles C4'-P-C4' energy: -89.653 flat angles P-C4'-P energy: -46.143 tors. eta vs tors. theta energy: -98.229 Dist. restrs. and SS energy: 0.376 (S_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: 492 Temperature: 1.250000 Total energy: -1147.478852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.478852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.164451 (E_RNA) where: Base-Base interactions energy: -820.513 where: short stacking energy: -360.557 Base-Backbone interact. energy: 1.712 local terms energy: -330.363208 where: bonds (distance) C4'-P energy: -60.766 bonds (distance) P-C4' energy: -56.671 flat angles C4'-P-C4' energy: -78.308 flat angles P-C4'-P energy: -42.236 tors. eta vs tors. theta energy: -92.382 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1067.348416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.348416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.857715 (E_RNA) where: Base-Base interactions energy: -756.040 where: short stacking energy: -305.721 Base-Backbone interact. energy: -1.605 local terms energy: -314.213258 where: bonds (distance) C4'-P energy: -53.243 bonds (distance) P-C4' energy: -68.689 flat angles C4'-P-C4' energy: -71.098 flat angles P-C4'-P energy: -43.425 tors. eta vs tors. theta energy: -77.758 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -935.281054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.281054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.576143 (E_RNA) where: Base-Base interactions energy: -647.398 where: short stacking energy: -257.581 Base-Backbone interact. energy: 0.571 local terms energy: -289.749507 where: bonds (distance) C4'-P energy: -60.396 bonds (distance) P-C4' energy: -57.321 flat angles C4'-P-C4' energy: -62.142 flat angles P-C4'-P energy: -57.484 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1413.946463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.946463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.417719 (E_RNA) where: Base-Base interactions energy: -999.344 where: short stacking energy: -409.592 Base-Backbone interact. energy: 4.138 local terms energy: -419.211762 where: bonds (distance) C4'-P energy: -77.084 bonds (distance) P-C4' energy: -76.600 flat angles C4'-P-C4' energy: -87.270 flat angles P-C4'-P energy: -61.088 tors. eta vs tors. theta energy: -117.170 Dist. restrs. and SS energy: 0.471 (S_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: 493 Temperature: 0.950000 Total energy: -1426.243143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.243143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.807896 (E_RNA) where: Base-Base interactions energy: -1001.431 where: short stacking energy: -456.872 Base-Backbone interact. energy: -1.472 local terms energy: -423.905234 where: bonds (distance) C4'-P energy: -67.654 bonds (distance) P-C4' energy: -78.375 flat angles C4'-P-C4' energy: -85.475 flat angles P-C4'-P energy: -62.007 tors. eta vs tors. theta energy: -130.394 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1381.411328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.411328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.820365 (E_RNA) where: Base-Base interactions energy: -972.119 where: short stacking energy: -425.099 Base-Backbone interact. energy: 3.302 local terms energy: -413.002958 where: bonds (distance) C4'-P energy: -72.930 bonds (distance) P-C4' energy: -70.755 flat angles C4'-P-C4' energy: -85.807 flat angles P-C4'-P energy: -59.967 tors. eta vs tors. theta energy: -123.543 Dist. restrs. and SS energy: 0.409 (S_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: 493 Temperature: 1.050000 Total energy: -1362.289984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.289984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.808445 (E_RNA) where: Base-Base interactions energy: -958.209 where: short stacking energy: -404.273 Base-Backbone interact. energy: -1.867 local terms energy: -402.731791 where: bonds (distance) C4'-P energy: -70.559 bonds (distance) P-C4' energy: -77.285 flat angles C4'-P-C4' energy: -81.121 flat angles P-C4'-P energy: -57.258 tors. eta vs tors. theta energy: -116.509 Dist. restrs. and SS energy: 0.518 (S_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: 493 Temperature: 1.100000 Total energy: -1277.658645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.658645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.041891 (E_RNA) where: Base-Base interactions energy: -906.958 where: short stacking energy: -386.295 Base-Backbone interact. energy: -0.391 local terms energy: -370.693037 where: bonds (distance) C4'-P energy: -62.226 bonds (distance) P-C4' energy: -72.766 flat angles C4'-P-C4' energy: -73.997 flat angles P-C4'-P energy: -49.034 tors. eta vs tors. theta energy: -112.670 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1267.927039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.927039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.493821 (E_RNA) where: Base-Base interactions energy: -912.225 where: short stacking energy: -381.080 Base-Backbone interact. energy: -0.345 local terms energy: -355.923507 where: bonds (distance) C4'-P energy: -58.904 bonds (distance) P-C4' energy: -61.261 flat angles C4'-P-C4' energy: -69.554 flat angles P-C4'-P energy: -52.284 tors. eta vs tors. theta energy: -113.920 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1219.808946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.808946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.639683 (E_RNA) where: Base-Base interactions energy: -859.579 where: short stacking energy: -367.439 Base-Backbone interact. energy: -0.672 local terms energy: -360.388496 where: bonds (distance) C4'-P energy: -56.440 bonds (distance) P-C4' energy: -74.789 flat angles C4'-P-C4' energy: -76.832 flat angles P-C4'-P energy: -48.580 tors. eta vs tors. theta energy: -103.748 Dist. restrs. and SS energy: 0.831 (S_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: 493 Temperature: 1.250000 Total energy: -1191.857713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.857713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.688209 (E_RNA) where: Base-Base interactions energy: -830.478 where: short stacking energy: -350.966 Base-Backbone interact. energy: 0.964 local terms energy: -363.174082 where: bonds (distance) C4'-P energy: -62.117 bonds (distance) P-C4' energy: -61.801 flat angles C4'-P-C4' energy: -81.105 flat angles P-C4'-P energy: -53.414 tors. eta vs tors. theta energy: -104.737 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1046.043070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.043070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.911574 (E_RNA) where: Base-Base interactions energy: -743.234 where: short stacking energy: -312.853 Base-Backbone interact. energy: -1.854 local terms energy: -306.823784 where: bonds (distance) C4'-P energy: -73.147 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -64.646 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -81.011 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -988.526018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.526018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.579769 (E_RNA) where: Base-Base interactions energy: -706.363 where: short stacking energy: -286.767 Base-Backbone interact. energy: 1.322 local terms energy: -284.538637 where: bonds (distance) C4'-P energy: -59.227 bonds (distance) P-C4' energy: -60.984 flat angles C4'-P-C4' energy: -54.388 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -67.781 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1437.127202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.127202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.632685 (E_RNA) where: Base-Base interactions energy: -1038.662 where: short stacking energy: -413.175 Base-Backbone interact. energy: 0.697 local terms energy: -399.667809 where: bonds (distance) C4'-P energy: -78.221 bonds (distance) P-C4' energy: -71.025 flat angles C4'-P-C4' energy: -83.175 flat angles P-C4'-P energy: -54.472 tors. eta vs tors. theta energy: -112.776 Dist. restrs. and SS energy: 0.505 (S_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: 494 Temperature: 0.950000 Total energy: -1419.499711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.499711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.176237 (E_RNA) where: Base-Base interactions energy: -995.874 where: short stacking energy: -425.866 Base-Backbone interact. energy: -1.838 local terms energy: -422.463432 where: bonds (distance) C4'-P energy: -77.924 bonds (distance) P-C4' energy: -68.450 flat angles C4'-P-C4' energy: -87.553 flat angles P-C4'-P energy: -60.817 tors. eta vs tors. theta energy: -127.721 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1385.602033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.602033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.183097 (E_RNA) where: Base-Base interactions energy: -990.840 where: short stacking energy: -421.892 Base-Backbone interact. energy: -1.576 local terms energy: -393.767061 where: bonds (distance) C4'-P energy: -70.085 bonds (distance) P-C4' energy: -61.717 flat angles C4'-P-C4' energy: -89.054 flat angles P-C4'-P energy: -57.751 tors. eta vs tors. theta energy: -115.161 Dist. restrs. and SS energy: 0.581 (S_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: 494 Temperature: 1.050000 Total energy: -1362.967307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.967307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.580527 (E_RNA) where: Base-Base interactions energy: -986.185 where: short stacking energy: -424.375 Base-Backbone interact. energy: -0.083 local terms energy: -377.312139 where: bonds (distance) C4'-P energy: -56.562 bonds (distance) P-C4' energy: -65.741 flat angles C4'-P-C4' energy: -77.113 flat angles P-C4'-P energy: -61.944 tors. eta vs tors. theta energy: -115.952 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1272.705931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.705931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.947121 (E_RNA) where: Base-Base interactions energy: -898.517 where: short stacking energy: -387.769 Base-Backbone interact. energy: -1.530 local terms energy: -373.900184 where: bonds (distance) C4'-P energy: -57.814 bonds (distance) P-C4' energy: -71.268 flat angles C4'-P-C4' energy: -82.893 flat angles P-C4'-P energy: -52.053 tors. eta vs tors. theta energy: -109.872 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1244.567704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.567704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.592088 (E_RNA) where: Base-Base interactions energy: -889.997 where: short stacking energy: -347.468 Base-Backbone interact. energy: -0.664 local terms energy: -354.931323 where: bonds (distance) C4'-P energy: -63.689 bonds (distance) P-C4' energy: -67.942 flat angles C4'-P-C4' energy: -71.393 flat angles P-C4'-P energy: -55.450 tors. eta vs tors. theta energy: -96.457 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1203.685823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.685823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.131921 (E_RNA) where: Base-Base interactions energy: -851.306 where: short stacking energy: -377.090 Base-Backbone interact. energy: -1.440 local terms energy: -352.385475 where: bonds (distance) C4'-P energy: -64.875 bonds (distance) P-C4' energy: -61.444 flat angles C4'-P-C4' energy: -85.996 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -104.957 Dist. restrs. and SS energy: 1.446 (S_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: 494 Temperature: 1.250000 Total energy: -1159.975269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.975269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.364415 (E_RNA) where: Base-Base interactions energy: -809.604 where: short stacking energy: -345.865 Base-Backbone interact. energy: -1.969 local terms energy: -348.791074 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -72.666 flat angles C4'-P-C4' energy: -71.126 flat angles P-C4'-P energy: -58.073 tors. eta vs tors. theta energy: -98.861 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1100.124491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.124491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.398251 (E_RNA) where: Base-Base interactions energy: -784.873 where: short stacking energy: -310.527 Base-Backbone interact. energy: 0.912 local terms energy: -317.437347 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -66.330 flat angles C4'-P-C4' energy: -69.197 flat angles P-C4'-P energy: -46.860 tors. eta vs tors. theta energy: -89.900 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -992.122029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.122029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.175747 (E_RNA) where: Base-Base interactions energy: -699.883 where: short stacking energy: -297.321 Base-Backbone interact. energy: -1.622 local terms energy: -299.670118 where: bonds (distance) C4'-P energy: -67.337 bonds (distance) P-C4' energy: -58.322 flat angles C4'-P-C4' energy: -58.067 flat angles P-C4'-P energy: -43.034 tors. eta vs tors. theta energy: -72.909 Dist. restrs. and SS energy: 9.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1450.845234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.845234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.500146 (E_RNA) where: Base-Base interactions energy: -1020.043 where: short stacking energy: -418.869 Base-Backbone interact. energy: -0.325 local terms energy: -431.132547 where: bonds (distance) C4'-P energy: -77.129 bonds (distance) P-C4' energy: -81.437 flat angles C4'-P-C4' energy: -88.018 flat angles P-C4'-P energy: -62.747 tors. eta vs tors. theta energy: -121.802 Dist. restrs. and SS energy: 0.655 (S_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: 495 Temperature: 0.950000 Total energy: -1419.607385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.607385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.861054 (E_RNA) where: Base-Base interactions energy: -1000.247 where: short stacking energy: -428.715 Base-Backbone interact. energy: -1.819 local terms energy: -417.794878 where: bonds (distance) C4'-P energy: -67.692 bonds (distance) P-C4' energy: -69.457 flat angles C4'-P-C4' energy: -92.663 flat angles P-C4'-P energy: -60.145 tors. eta vs tors. theta energy: -127.839 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1422.709937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.709937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.144244 (E_RNA) where: Base-Base interactions energy: -1002.960 where: short stacking energy: -438.944 Base-Backbone interact. energy: -1.992 local terms energy: -418.192706 where: bonds (distance) C4'-P energy: -75.613 bonds (distance) P-C4' energy: -65.812 flat angles C4'-P-C4' energy: -87.733 flat angles P-C4'-P energy: -58.882 tors. eta vs tors. theta energy: -130.152 Dist. restrs. and SS energy: 0.434 (S_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: 495 Temperature: 1.050000 Total energy: -1329.618791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.618791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.021719 (E_RNA) where: Base-Base interactions energy: -943.684 where: short stacking energy: -420.090 Base-Backbone interact. energy: -1.387 local terms energy: -384.950522 where: bonds (distance) C4'-P energy: -68.226 bonds (distance) P-C4' energy: -60.676 flat angles C4'-P-C4' energy: -79.822 flat angles P-C4'-P energy: -54.914 tors. eta vs tors. theta energy: -121.312 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1276.822852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.822852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.736479 (E_RNA) where: Base-Base interactions energy: -899.953 where: short stacking energy: -378.405 Base-Backbone interact. energy: -1.982 local terms energy: -375.801219 where: bonds (distance) C4'-P energy: -66.120 bonds (distance) P-C4' energy: -65.290 flat angles C4'-P-C4' energy: -81.667 flat angles P-C4'-P energy: -50.099 tors. eta vs tors. theta energy: -112.624 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1283.670178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.670178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.367921 (E_RNA) where: Base-Base interactions energy: -911.945 where: short stacking energy: -385.775 Base-Backbone interact. energy: 0.668 local terms energy: -373.090295 where: bonds (distance) C4'-P energy: -62.962 bonds (distance) P-C4' energy: -68.535 flat angles C4'-P-C4' energy: -76.956 flat angles P-C4'-P energy: -55.427 tors. eta vs tors. theta energy: -109.210 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1210.224665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.224665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.377835 (E_RNA) where: Base-Base interactions energy: -851.799 where: short stacking energy: -337.284 Base-Backbone interact. energy: -0.743 local terms energy: -358.836169 where: bonds (distance) C4'-P energy: -67.011 bonds (distance) P-C4' energy: -68.189 flat angles C4'-P-C4' energy: -69.817 flat angles P-C4'-P energy: -53.758 tors. eta vs tors. theta energy: -100.061 Dist. restrs. and SS energy: 1.153 (S_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: 495 Temperature: 1.250000 Total energy: -1108.569681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.569681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.651961 (E_RNA) where: Base-Base interactions energy: -787.192 where: short stacking energy: -340.164 Base-Backbone interact. energy: 1.363 local terms energy: -328.822933 where: bonds (distance) C4'-P energy: -53.159 bonds (distance) P-C4' energy: -56.413 flat angles C4'-P-C4' energy: -72.774 flat angles P-C4'-P energy: -51.092 tors. eta vs tors. theta energy: -95.383 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1108.927597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.927597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.948637 (E_RNA) where: Base-Base interactions energy: -814.092 where: short stacking energy: -338.256 Base-Backbone interact. energy: -0.829 local terms energy: -296.027192 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -61.023 flat angles C4'-P-C4' energy: -60.732 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -84.536 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -986.978197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.978197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.250560 (E_RNA) where: Base-Base interactions energy: -700.108 where: short stacking energy: -285.785 Base-Backbone interact. energy: -1.602 local terms energy: -287.540450 where: bonds (distance) C4'-P energy: -57.893 bonds (distance) P-C4' energy: -53.881 flat angles C4'-P-C4' energy: -65.259 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -70.150 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1432.212535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.212535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.929607 (E_RNA) where: Base-Base interactions energy: -1026.263 where: short stacking energy: -418.788 Base-Backbone interact. energy: -1.148 local terms energy: -405.518642 where: bonds (distance) C4'-P energy: -71.970 bonds (distance) P-C4' energy: -69.630 flat angles C4'-P-C4' energy: -89.268 flat angles P-C4'-P energy: -58.132 tors. eta vs tors. theta energy: -116.518 Dist. restrs. and SS energy: 0.717 (S_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: 496 Temperature: 0.950000 Total energy: -1417.525299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.525299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.778209 (E_RNA) where: Base-Base interactions energy: -981.368 where: short stacking energy: -421.726 Base-Backbone interact. energy: -2.339 local terms energy: -434.071616 where: bonds (distance) C4'-P energy: -76.280 bonds (distance) P-C4' energy: -80.994 flat angles C4'-P-C4' energy: -94.441 flat angles P-C4'-P energy: -57.303 tors. eta vs tors. theta energy: -125.054 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1400.004309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.004309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.526297 (E_RNA) where: Base-Base interactions energy: -982.803 where: short stacking energy: -432.499 Base-Backbone interact. energy: -2.375 local terms energy: -415.348398 where: bonds (distance) C4'-P energy: -74.374 bonds (distance) P-C4' energy: -70.788 flat angles C4'-P-C4' energy: -85.412 flat angles P-C4'-P energy: -54.863 tors. eta vs tors. theta energy: -129.912 Dist. restrs. and SS energy: 0.522 (S_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: 496 Temperature: 1.050000 Total energy: -1334.173819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.173819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.632255 (E_RNA) where: Base-Base interactions energy: -942.261 where: short stacking energy: -404.714 Base-Backbone interact. energy: -2.222 local terms energy: -390.149837 where: bonds (distance) C4'-P energy: -71.409 bonds (distance) P-C4' energy: -68.013 flat angles C4'-P-C4' energy: -85.959 flat angles P-C4'-P energy: -45.304 tors. eta vs tors. theta energy: -119.465 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1326.707965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.707965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.962747 (E_RNA) where: Base-Base interactions energy: -930.126 where: short stacking energy: -390.306 Base-Backbone interact. energy: -1.479 local terms energy: -395.357917 where: bonds (distance) C4'-P energy: -67.572 bonds (distance) P-C4' energy: -75.349 flat angles C4'-P-C4' energy: -72.084 flat angles P-C4'-P energy: -62.916 tors. eta vs tors. theta energy: -117.438 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1256.210460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.210460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.445553 (E_RNA) where: Base-Base interactions energy: -875.985 where: short stacking energy: -362.073 Base-Backbone interact. energy: -1.204 local terms energy: -380.257088 where: bonds (distance) C4'-P energy: -74.044 bonds (distance) P-C4' energy: -60.732 flat angles C4'-P-C4' energy: -84.001 flat angles P-C4'-P energy: -54.279 tors. eta vs tors. theta energy: -107.201 Dist. restrs. and SS energy: 1.235 (S_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: 496 Temperature: 1.200000 Total energy: -1183.693970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.693970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.605885 (E_RNA) where: Base-Base interactions energy: -843.847 where: short stacking energy: -364.571 Base-Backbone interact. energy: 0.266 local terms energy: -341.024729 where: bonds (distance) C4'-P energy: -59.803 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -73.960 flat angles P-C4'-P energy: -54.586 tors. eta vs tors. theta energy: -103.417 Dist. restrs. and SS energy: 0.912 (S_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: 496 Temperature: 1.250000 Total energy: -1139.131780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.131780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.169014 (E_RNA) where: Base-Base interactions energy: -807.794 where: short stacking energy: -327.835 Base-Backbone interact. energy: 0.238 local terms energy: -332.612326 where: bonds (distance) C4'-P energy: -62.046 bonds (distance) P-C4' energy: -72.421 flat angles C4'-P-C4' energy: -64.855 flat angles P-C4'-P energy: -47.337 tors. eta vs tors. theta energy: -85.953 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1110.533261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.533261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.904215 (E_RNA) where: Base-Base interactions energy: -789.676 where: short stacking energy: -333.364 Base-Backbone interact. energy: -0.812 local terms energy: -323.415421 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -56.958 flat angles C4'-P-C4' energy: -67.620 flat angles P-C4'-P energy: -52.258 tors. eta vs tors. theta energy: -96.305 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -977.499720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.499720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.383757 (E_RNA) where: Base-Base interactions energy: -670.016 where: short stacking energy: -276.323 Base-Backbone interact. energy: -0.628 local terms energy: -308.739839 where: bonds (distance) C4'-P energy: -56.517 bonds (distance) P-C4' energy: -61.674 flat angles C4'-P-C4' energy: -70.916 flat angles P-C4'-P energy: -51.661 tors. eta vs tors. theta energy: -67.972 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1456.438831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.438831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.827953 (E_RNA) where: Base-Base interactions energy: -1030.976 where: short stacking energy: -423.975 Base-Backbone interact. energy: -0.179 local terms energy: -425.672755 where: bonds (distance) C4'-P energy: -70.769 bonds (distance) P-C4' energy: -78.050 flat angles C4'-P-C4' energy: -87.681 flat angles P-C4'-P energy: -66.314 tors. eta vs tors. theta energy: -122.860 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1434.338539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.338539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.900644 (E_RNA) where: Base-Base interactions energy: -1011.588 where: short stacking energy: -438.132 Base-Backbone interact. energy: -1.160 local terms energy: -422.152395 where: bonds (distance) C4'-P energy: -80.753 bonds (distance) P-C4' energy: -68.985 flat angles C4'-P-C4' energy: -87.015 flat angles P-C4'-P energy: -57.744 tors. eta vs tors. theta energy: -127.655 Dist. restrs. and SS energy: 0.562 (S_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: 497 Temperature: 1.000000 Total energy: -1415.218216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.218216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.959324 (E_RNA) where: Base-Base interactions energy: -992.947 where: short stacking energy: -436.047 Base-Backbone interact. energy: -2.138 local terms energy: -420.873799 where: bonds (distance) C4'-P energy: -65.902 bonds (distance) P-C4' energy: -82.218 flat angles C4'-P-C4' energy: -92.434 flat angles P-C4'-P energy: -54.090 tors. eta vs tors. theta energy: -126.229 Dist. restrs. and SS energy: 0.741 (S_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: 497 Temperature: 1.050000 Total energy: -1355.744141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.744141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.180682 (E_RNA) where: Base-Base interactions energy: -958.058 where: short stacking energy: -413.640 Base-Backbone interact. energy: -1.151 local terms energy: -396.971997 where: bonds (distance) C4'-P energy: -69.798 bonds (distance) P-C4' energy: -62.132 flat angles C4'-P-C4' energy: -82.409 flat angles P-C4'-P energy: -56.232 tors. eta vs tors. theta energy: -126.401 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1299.948213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.948213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.626157 (E_RNA) where: Base-Base interactions energy: -932.298 where: short stacking energy: -386.516 Base-Backbone interact. energy: -3.436 local terms energy: -364.892126 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -68.719 flat angles C4'-P-C4' energy: -79.597 flat angles P-C4'-P energy: -48.405 tors. eta vs tors. theta energy: -116.219 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1174.911790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.911790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.218500 (E_RNA) where: Base-Base interactions energy: -823.040 where: short stacking energy: -338.527 Base-Backbone interact. energy: -0.849 local terms energy: -352.329950 where: bonds (distance) C4'-P energy: -57.280 bonds (distance) P-C4' energy: -69.184 flat angles C4'-P-C4' energy: -90.207 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -91.093 Dist. restrs. and SS energy: 1.307 (S_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: 497 Temperature: 1.200000 Total energy: -1155.167793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.167793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.570348 (E_RNA) where: Base-Base interactions energy: -813.464 where: short stacking energy: -342.227 Base-Backbone interact. energy: -0.460 local terms energy: -341.646640 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -68.399 flat angles C4'-P-C4' energy: -75.924 flat angles P-C4'-P energy: -49.302 tors. eta vs tors. theta energy: -96.268 Dist. restrs. and SS energy: 0.403 (S_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: 497 Temperature: 1.250000 Total energy: -1138.011559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.011559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.379367 (E_RNA) where: Base-Base interactions energy: -832.080 where: short stacking energy: -334.908 Base-Backbone interact. energy: 5.222 local terms energy: -316.522086 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -65.444 flat angles C4'-P-C4' energy: -62.860 flat angles P-C4'-P energy: -47.018 tors. eta vs tors. theta energy: -89.762 Dist. restrs. and SS energy: 5.368 (S_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: 497 Temperature: 1.300000 Total energy: -1118.739500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.739500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.312309 (E_RNA) where: Base-Base interactions energy: -803.616 where: short stacking energy: -340.194 Base-Backbone interact. energy: -1.338 local terms energy: -314.357986 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -62.780 flat angles C4'-P-C4' energy: -70.663 flat angles P-C4'-P energy: -41.810 tors. eta vs tors. theta energy: -92.137 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1015.219160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.219160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.109672 (E_RNA) where: Base-Base interactions energy: -734.342 where: short stacking energy: -280.803 Base-Backbone interact. energy: -2.177 local terms energy: -281.590282 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -59.132 flat angles C4'-P-C4' energy: -70.587 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -64.428 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1440.288542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.288542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.591713 (E_RNA) where: Base-Base interactions energy: -1018.327 where: short stacking energy: -422.865 Base-Backbone interact. energy: -0.345 local terms energy: -421.919391 where: bonds (distance) C4'-P energy: -72.633 bonds (distance) P-C4' energy: -70.580 flat angles C4'-P-C4' energy: -90.116 flat angles P-C4'-P energy: -62.427 tors. eta vs tors. theta energy: -126.163 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1437.741229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.741229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.979591 (E_RNA) where: Base-Base interactions energy: -999.885 where: short stacking energy: -423.660 Base-Backbone interact. energy: 0.323 local terms energy: -438.417112 where: bonds (distance) C4'-P energy: -85.458 bonds (distance) P-C4' energy: -80.968 flat angles C4'-P-C4' energy: -87.497 flat angles P-C4'-P energy: -58.827 tors. eta vs tors. theta energy: -125.667 Dist. restrs. and SS energy: 0.238 (S_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: 498 Temperature: 1.000000 Total energy: -1403.955484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.955484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.415432 (E_RNA) where: Base-Base interactions energy: -994.636 where: short stacking energy: -441.639 Base-Backbone interact. energy: -2.347 local terms energy: -407.432663 where: bonds (distance) C4'-P energy: -67.410 bonds (distance) P-C4' energy: -80.110 flat angles C4'-P-C4' energy: -82.741 flat angles P-C4'-P energy: -54.189 tors. eta vs tors. theta energy: -122.982 Dist. restrs. and SS energy: 0.460 (S_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: 498 Temperature: 1.050000 Total energy: -1386.620583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.620583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.283399 (E_RNA) where: Base-Base interactions energy: -968.672 where: short stacking energy: -423.565 Base-Backbone interact. energy: -2.206 local terms energy: -416.405167 where: bonds (distance) C4'-P energy: -57.802 bonds (distance) P-C4' energy: -79.595 flat angles C4'-P-C4' energy: -93.312 flat angles P-C4'-P energy: -58.960 tors. eta vs tors. theta energy: -126.736 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1296.558803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.558803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.094720 (E_RNA) where: Base-Base interactions energy: -909.764 where: short stacking energy: -389.091 Base-Backbone interact. energy: -0.632 local terms energy: -386.697777 where: bonds (distance) C4'-P energy: -75.117 bonds (distance) P-C4' energy: -60.726 flat angles C4'-P-C4' energy: -81.828 flat angles P-C4'-P energy: -51.608 tors. eta vs tors. theta energy: -117.419 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1196.194996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.194996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.091115 (E_RNA) where: Base-Base interactions energy: -850.110 where: short stacking energy: -353.076 Base-Backbone interact. energy: -1.146 local terms energy: -345.835211 where: bonds (distance) C4'-P energy: -54.576 bonds (distance) P-C4' energy: -71.138 flat angles C4'-P-C4' energy: -80.020 flat angles P-C4'-P energy: -44.227 tors. eta vs tors. theta energy: -95.874 Dist. restrs. and SS energy: 0.896 (S_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: 498 Temperature: 1.200000 Total energy: -1181.159425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.159425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.944334 (E_RNA) where: Base-Base interactions energy: -856.957 where: short stacking energy: -353.112 Base-Backbone interact. energy: -1.010 local terms energy: -324.976804 where: bonds (distance) C4'-P energy: -61.385 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -78.809 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -91.883 Dist. restrs. and SS energy: 1.785 (S_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: 498 Temperature: 1.250000 Total energy: -1119.154610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.154610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.102655 (E_RNA) where: Base-Base interactions energy: -789.639 where: short stacking energy: -314.772 Base-Backbone interact. energy: -0.941 local terms energy: -329.523182 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -74.699 flat angles C4'-P-C4' energy: -81.936 flat angles P-C4'-P energy: -51.175 tors. eta vs tors. theta energy: -85.864 Dist. restrs. and SS energy: 0.948 (S_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: 498 Temperature: 1.300000 Total energy: -1125.127393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.127393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.326516 (E_RNA) where: Base-Base interactions energy: -773.595 where: short stacking energy: -333.908 Base-Backbone interact. energy: 2.888 local terms energy: -355.619230 where: bonds (distance) C4'-P energy: -62.461 bonds (distance) P-C4' energy: -68.239 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -45.494 tors. eta vs tors. theta energy: -99.395 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1011.193528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.193528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.117326 (E_RNA) where: Base-Base interactions energy: -717.350 where: short stacking energy: -282.224 Base-Backbone interact. energy: -0.565 local terms energy: -296.203109 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -72.279 flat angles P-C4'-P energy: -43.248 tors. eta vs tors. theta energy: -78.989 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1444.583078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.583078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.374611 (E_RNA) where: Base-Base interactions energy: -1031.791 where: short stacking energy: -435.191 Base-Backbone interact. energy: -1.316 local terms energy: -412.267935 where: bonds (distance) C4'-P energy: -83.329 bonds (distance) P-C4' energy: -73.488 flat angles C4'-P-C4' energy: -80.029 flat angles P-C4'-P energy: -51.937 tors. eta vs tors. theta energy: -123.485 Dist. restrs. and SS energy: 0.792 (S_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: 499 Temperature: 0.950000 Total energy: -1413.134085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.134085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.231168 (E_RNA) where: Base-Base interactions energy: -980.181 where: short stacking energy: -430.426 Base-Backbone interact. energy: -1.882 local terms energy: -432.168145 where: bonds (distance) C4'-P energy: -69.406 bonds (distance) P-C4' energy: -81.995 flat angles C4'-P-C4' energy: -90.934 flat angles P-C4'-P energy: -61.563 tors. eta vs tors. theta energy: -128.269 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1389.138359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.138359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.670541 (E_RNA) where: Base-Base interactions energy: -987.717 where: short stacking energy: -434.771 Base-Backbone interact. energy: -1.002 local terms energy: -400.950867 where: bonds (distance) C4'-P energy: -69.440 bonds (distance) P-C4' energy: -68.058 flat angles C4'-P-C4' energy: -81.786 flat angles P-C4'-P energy: -60.275 tors. eta vs tors. theta energy: -121.391 Dist. restrs. and SS energy: 0.532 (S_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: 499 Temperature: 1.050000 Total energy: -1381.184622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.184622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.456137 (E_RNA) where: Base-Base interactions energy: -980.212 where: short stacking energy: -433.999 Base-Backbone interact. energy: -1.457 local terms energy: -399.787030 where: bonds (distance) C4'-P energy: -60.662 bonds (distance) P-C4' energy: -62.567 flat angles C4'-P-C4' energy: -88.015 flat angles P-C4'-P energy: -55.699 tors. eta vs tors. theta energy: -132.843 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1320.072978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.072978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.926998 (E_RNA) where: Base-Base interactions energy: -923.190 where: short stacking energy: -408.888 Base-Backbone interact. energy: -0.423 local terms energy: -397.313466 where: bonds (distance) C4'-P energy: -74.779 bonds (distance) P-C4' energy: -75.379 flat angles C4'-P-C4' energy: -75.047 flat angles P-C4'-P energy: -53.793 tors. eta vs tors. theta energy: -118.315 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1196.979452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.979452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.486947 (E_RNA) where: Base-Base interactions energy: -849.801 where: short stacking energy: -358.477 Base-Backbone interact. energy: -2.865 local terms energy: -349.820542 where: bonds (distance) C4'-P energy: -61.681 bonds (distance) P-C4' energy: -61.036 flat angles C4'-P-C4' energy: -87.492 flat angles P-C4'-P energy: -45.474 tors. eta vs tors. theta energy: -94.138 Dist. restrs. and SS energy: 5.507 (S_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: 499 Temperature: 1.200000 Total energy: -1159.300527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.300527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.661448 (E_RNA) where: Base-Base interactions energy: -833.069 where: short stacking energy: -337.053 Base-Backbone interact. energy: 1.851 local terms energy: -330.443430 where: bonds (distance) C4'-P energy: -58.470 bonds (distance) P-C4' energy: -65.355 flat angles C4'-P-C4' energy: -64.600 flat angles P-C4'-P energy: -47.006 tors. eta vs tors. theta energy: -95.012 Dist. restrs. and SS energy: 2.361 (S_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: 499 Temperature: 1.250000 Total energy: -1116.415760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.415760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.295088 (E_RNA) where: Base-Base interactions energy: -797.245 where: short stacking energy: -336.763 Base-Backbone interact. energy: -0.469 local terms energy: -319.581466 where: bonds (distance) C4'-P energy: -62.067 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -74.088 flat angles P-C4'-P energy: -46.308 tors. eta vs tors. theta energy: -83.894 Dist. restrs. and SS energy: 0.879 (S_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: 499 Temperature: 1.300000 Total energy: -1142.973645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.973645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.133445 (E_RNA) where: Base-Base interactions energy: -796.702 where: short stacking energy: -357.671 Base-Backbone interact. energy: -1.362 local terms energy: -346.068983 where: bonds (distance) C4'-P energy: -63.028 bonds (distance) P-C4' energy: -61.725 flat angles C4'-P-C4' energy: -76.776 flat angles P-C4'-P energy: -41.773 tors. eta vs tors. theta energy: -102.767 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1018.250662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.250662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.309880 (E_RNA) where: Base-Base interactions energy: -724.583 where: short stacking energy: -305.987 Base-Backbone interact. energy: -1.223 local terms energy: -300.503282 where: bonds (distance) C4'-P energy: -62.121 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -65.328 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -89.976 Dist. restrs. and SS energy: 8.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)